 vasp.6.3.2 27Jun22 (build Jan 30 2023 11:23:05) complex                        
  
 executed on             LinuxIFC date 2023.02.21  09:36:14
 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      0.2480: real time      0.2488
 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      0.8267: real time      0.8292
    SETDIJ:  cpu time      0.7983: real time      0.7999
    TRIAL :  cpu time     78.9430: real time     79.2654
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0849: real time      0.0853
    --------------------------------------------
      LOOP:  cpu time     80.6576: real time     80.9850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1283392E+02  (-0.1553209E+00)
 number of electron      15.0000000 magnetization      -0.0000490
 augmentation part       -0.2073200 magnetization      -0.0000129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.64058670
  -exchange      EXHF   =        33.25949864
  -V(xc)+E(xc)   XCENC  =       -83.63555173
  PAW double counting   =       429.89067943     -328.95280106
  entropy T*S    EENTRO =        -0.00259859
  eigenvalues    EBANDS =       -33.95043217
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -12.83391734 eV

  energy without entropy =      -12.83131876  energy(sigma->0) =      -12.83305115
  exchange ACFDT corr.  =        -0.01008052  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4620: real time      0.4634
    SETDIJ:  cpu time      0.7973: real time      0.7988
    TRIAL :  cpu time     78.7472: real time     79.0603
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0847: real time      0.0851
    --------------------------------------------
      LOOP:  cpu time     80.0927: real time     80.4091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1433680E+00  (-0.1926940E+00)
 number of electron      15.0000000 magnetization      -0.0000507
 augmentation part       -0.1795611 magnetization      -0.0000118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.14794583
  -exchange      EXHF   =        33.26433745
  -V(xc)+E(xc)   XCENC  =       -83.61010199
  PAW double counting   =       634.57504092     -533.61810808
  entropy T*S    EENTRO =        -0.00151089
  eigenvalues    EBANDS =       -34.63673837
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -12.97728534 eV

  energy without entropy =      -12.97577444  energy(sigma->0) =      -12.97678170
  exchange ACFDT corr.  =        -0.00983312  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4601: real time      0.4615
    SETDIJ:  cpu time      0.7982: real time      0.7998
    TRIAL :  cpu time     78.4625: real time     78.7646
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0846: real time      0.0850
    --------------------------------------------
      LOOP:  cpu time     79.8071: real time     80.1125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1729826E+00  (-0.1731278E+00)
 number of electron      15.0000000 magnetization      -0.0000548
 augmentation part       -0.1509685 magnetization      -0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.81092581
  -exchange      EXHF   =        33.27484369
  -V(xc)+E(xc)   XCENC  =       -83.57584386
  PAW double counting   =      1234.88591436    -1133.90527893
  entropy T*S    EENTRO =        -0.00076639
  eigenvalues    EBANDS =       -35.21629565
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.15026793 eV

  energy without entropy =      -13.14950154  energy(sigma->0) =      -13.15001246
  exchange ACFDT corr.  =        -0.00884487  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4591: real time      0.4605
    SETDIJ:  cpu time      0.7940: real time      0.7955
    TRIAL :  cpu time     77.7637: real time     78.0769
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0850: real time      0.0855
    --------------------------------------------
      LOOP:  cpu time     79.1032: real time     79.4198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1547484E+00  (-0.1434906E+00)
 number of electron      15.0000000 magnetization      -0.0000614
 augmentation part       -0.1249424 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.73818986
  -exchange      EXHF   =        33.28853827
  -V(xc)+E(xc)   XCENC  =       -83.54490398
  PAW double counting   =      2620.03579253    -2519.03604092
  entropy T*S    EENTRO =        -0.00047601
  eigenvalues    EBANDS =       -35.50827513
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.30501632 eV

  energy without entropy =      -13.30454031  energy(sigma->0) =      -13.30485765
  exchange ACFDT corr.  =        -0.00810617  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4588
    SETDIJ:  cpu time      0.7952: real time      0.7967
    TRIAL :  cpu time     77.5251: real time     77.8222
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0870: real time      0.0875
    --------------------------------------------
      LOOP:  cpu time     78.8663: real time     79.1668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1297175E+00  (-0.1189572E+00)
 number of electron      15.0000000 magnetization      -0.0000697
 augmentation part       -0.1024017 magnetization       0.0000037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.81117596
  -exchange      EXHF   =        33.30110202
  -V(xc)+E(xc)   XCENC  =       -83.52434896
  PAW double counting   =      5243.97500008    -5142.96534338
  entropy T*S    EENTRO =        -0.00052578
  eigenvalues    EBANDS =       -35.60832074
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.43473379 eV

  energy without entropy =      -13.43420801  energy(sigma->0) =      -13.43455853
  exchange ACFDT corr.  =        -0.00782938  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      0.7955: real time      0.7970
    TRIAL :  cpu time     78.3753: real time     78.6794
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0873: real time      0.0877
    --------------------------------------------
      LOOP:  cpu time     79.7169: real time     80.0244

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1082650E+00  (-0.9710006E-01)
 number of electron      15.0000000 magnetization      -0.0000771
 augmentation part       -0.0829219 magnetization       0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.92229864
  -exchange      EXHF   =        33.30896561
  -V(xc)+E(xc)   XCENC  =       -83.51569880
  PAW double counting   =      9486.75883501    -9385.74878314
  entropy T*S    EENTRO =        -0.00075599
  eigenvalues    EBANDS =       -35.62232215
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.54299874 eV

  energy without entropy =      -13.54224275  energy(sigma->0) =      -13.54274674
  exchange ACFDT corr.  =        -0.00786172  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4585
    SETDIJ:  cpu time      0.7936: real time      0.7951
    TRIAL :  cpu time     77.8029: real time     78.1021
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0828: real time      0.0832
    --------------------------------------------
      LOOP:  cpu time     79.1380: real time     79.4405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8781569E-01  (-0.7532987E-01)
 number of electron      15.0000000 magnetization      -0.0000818
 augmentation part       -0.0657018 magnetization       0.0000054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.01076759
  -exchange      EXHF   =        33.31107653
  -V(xc)+E(xc)   XCENC  =       -83.51613491
  PAW double counting   =     15612.12005288   -15511.11662073
  entropy T*S    EENTRO =        -0.00105253
  eigenvalues    EBANDS =       -35.61649379
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.63081444 eV

  energy without entropy =      -13.62976191  energy(sigma->0) =      -13.63046359
  exchange ACFDT corr.  =        -0.00797828  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7977: real time      0.7991
    TRIAL :  cpu time     78.0504: real time     78.3502
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0830: real time      0.0834
    --------------------------------------------
      LOOP:  cpu time     79.3898: real time     79.6930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6722962E-01  (-0.5495504E-01)
 number of electron      15.0000000 magnetization      -0.0000834
 augmentation part       -0.0501927 magnetization       0.0000074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.04502388
  -exchange      EXHF   =        33.30894581
  -V(xc)+E(xc)   XCENC  =       -83.52087450
  PAW double counting   =     23789.51769207   -23688.52393485
  entropy T*S    EENTRO =        -0.00135208
  eigenvalues    EBANDS =       -35.63262533
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.69804406 eV

  energy without entropy =      -13.69669198  energy(sigma->0) =      -13.69759337
  exchange ACFDT corr.  =        -0.00815774  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7958: real time      0.7973
    TRIAL :  cpu time     78.0405: real time     78.3424
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0847: real time      0.0851
    --------------------------------------------
      LOOP:  cpu time     79.3795: real time     79.6848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4835288E-01  (-0.3767206E-01)
 number of electron      15.0000000 magnetization      -0.0000823
 augmentation part       -0.0364015 magnetization       0.0000088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.03833658
  -exchange      EXHF   =        33.30532246
  -V(xc)+E(xc)   XCENC  =       -83.52566166
  PAW double counting   =     34048.21626741   -33947.23170687
  entropy T*S    EENTRO =        -0.00162112
  eigenvalues    EBANDS =       -35.66975877
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.74639694 eV

  energy without entropy =      -13.74477581  energy(sigma->0) =      -13.74585656
  exchange ACFDT corr.  =        -0.00833555  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4592
    SETDIJ:  cpu time      0.7967: real time      0.7982
    TRIAL :  cpu time     78.1357: real time     78.4405
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0837: real time      0.0842
    --------------------------------------------
      LOOP:  cpu time     79.4756: real time     79.7837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3261864E-01  (-0.2386969E-01)
 number of electron      15.0000000 magnetization      -0.0000799
 augmentation part       -0.0247680 magnetization       0.0000066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.03578939
  -exchange      EXHF   =        33.30247424
  -V(xc)+E(xc)   XCENC  =       -83.52831048
  PAW double counting   =     46049.82613301   -45948.84844688
  entropy T*S    EENTRO =        -0.00184472
  eigenvalues    EBANDS =       -35.69228410
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.77901558 eV

  energy without entropy =      -13.77717086  energy(sigma->0) =      -13.77840067
  exchange ACFDT corr.  =        -0.00854671  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4590
    SETDIJ:  cpu time      0.7964: real time      0.7979
    TRIAL :  cpu time     77.8749: real time     78.1758
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0832: real time      0.0837
    --------------------------------------------
      LOOP:  cpu time     79.2138: real time     79.5180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2024459E-01  (-0.1369521E-01)
 number of electron      15.0000000 magnetization      -0.0000776
 augmentation part       -0.0156630 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.05883441
  -exchange      EXHF   =        33.30111774
  -V(xc)+E(xc)   XCENC  =       -83.52897355
  PAW double counting   =     58856.79170100   -58755.81867099
  entropy T*S    EENTRO =        -0.00202346
  eigenvalues    EBANDS =       -35.68258440
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79926016 eV

  energy without entropy =      -13.79723670  energy(sigma->0) =      -13.79858568
  exchange ACFDT corr.  =        -0.00872994  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7955: real time      0.7970
    TRIAL :  cpu time     77.9146: real time     78.2165
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0837: real time      0.0842
    --------------------------------------------
      LOOP:  cpu time     79.2527: real time     79.5580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1132383E-01  (-0.7035676E-02)
 number of electron      15.0000000 magnetization      -0.0000761
 augmentation part       -0.0090805 magnetization      -0.0000069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.08920092
  -exchange      EXHF   =        33.30070838
  -V(xc)+E(xc)   XCENC  =       -83.52896936
  PAW double counting   =     71147.15986439   -71046.19022565
  entropy T*S    EENTRO =        -0.00216540
  eigenvalues    EBANDS =       -35.65956652
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81058399 eV

  energy without entropy =      -13.80841859  energy(sigma->0) =      -13.80986219
  exchange ACFDT corr.  =        -0.00888812  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4585
    SETDIJ:  cpu time      0.7958: real time      0.7973
    TRIAL :  cpu time     77.9747: real time     78.2795
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0834: real time      0.0838
    --------------------------------------------
      LOOP:  cpu time     79.3126: real time     79.6208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5642135E-02  (-0.3208157E-02)
 number of electron      15.0000000 magnetization      -0.0000757
 augmentation part       -0.0046658 magnetization      -0.0000119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.10671167
  -exchange      EXHF   =        33.30050066
  -V(xc)+E(xc)   XCENC  =       -83.52934447
  PAW double counting   =     81722.90138665   -81621.93469595
  entropy T*S    EENTRO =        -0.00227834
  eigenvalues    EBANDS =       -35.64402511
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81622613 eV

  energy without entropy =      -13.81394778  energy(sigma->0) =      -13.81546668
  exchange ACFDT corr.  =        -0.00918218  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7958: real time      0.7973
    TRIAL :  cpu time     77.4817: real time     77.7782
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0838: real time      0.0842
    --------------------------------------------
      LOOP:  cpu time     78.8200: real time     79.1198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2473763E-02  (-0.1284945E-02)
 number of electron      15.0000000 magnetization      -0.0000765
 augmentation part       -0.0019075 magnetization      -0.0000141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.11191410
  -exchange      EXHF   =        33.30020162
  -V(xc)+E(xc)   XCENC  =       -83.53024586
  PAW double counting   =     89898.75492994   -89797.79101667
  entropy T*S    EENTRO =        -0.00236765
  eigenvalues    EBANDS =       -35.63720564
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81869989 eV

  energy without entropy =      -13.81633224  energy(sigma->0) =      -13.81791067
  exchange ACFDT corr.  =        -0.00941980  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7958: real time      0.7974
    TRIAL :  cpu time     77.2579: real time     77.5558
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0838: real time      0.0842
    --------------------------------------------
      LOOP:  cpu time     78.5968: real time     78.8981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9430415E-03  (-0.4674511E-03)
 number of electron      15.0000000 magnetization      -0.0000784
 augmentation part       -0.0003249 magnetization      -0.0000144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.11379924
  -exchange      EXHF   =        33.29992489
  -V(xc)+E(xc)   XCENC  =       -83.53125387
  PAW double counting   =     95574.74121494   -95473.77955956
  entropy T*S    EENTRO =        -0.00243760
  eigenvalues    EBANDS =       -35.63263160
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81964293 eV

  energy without entropy =      -13.81720533  energy(sigma->0) =      -13.81883040
  exchange ACFDT corr.  =        -0.00945901  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7979: real time      0.7994
    TRIAL :  cpu time     77.1827: real time     77.4781
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0841: real time      0.0845
    --------------------------------------------
      LOOP:  cpu time     78.5241: real time     78.8228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3304486E-03  (-0.1869175E-03)
 number of electron      15.0000000 magnetization      -0.0000810
 augmentation part        0.0004740 magnetization      -0.0000135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.11664028
  -exchange      EXHF   =        33.29984236
  -V(xc)+E(xc)   XCENC  =       -83.53197290
  PAW double counting   =     99058.05058579   -98957.09044595
  entropy T*S    EENTRO =        -0.00249231
  eigenvalues    EBANDS =       -35.62773395
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81997338 eV

  energy without entropy =      -13.81748107  energy(sigma->0) =      -13.81914261
  exchange ACFDT corr.  =        -0.00949133  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4581
    SETDIJ:  cpu time      0.7958: real time      0.7973
    TRIAL :  cpu time     77.4886: real time     77.7863
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0831: real time      0.0835
    --------------------------------------------
      LOOP:  cpu time     78.8259: real time     79.1270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1382076E-03  (-0.1090940E-03)
 number of electron      15.0000000 magnetization      -0.0000838
 augmentation part        0.0007831 magnetization      -0.0000121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.11977975
  -exchange      EXHF   =        33.29996600
  -V(xc)+E(xc)   XCENC  =       -83.53233866
  PAW double counting   =    100889.77961977  -100788.82010642
  entropy T*S    EENTRO =        -0.00253545
  eigenvalues    EBANDS =       -35.62380938
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82011159 eV

  energy without entropy =      -13.81757613  energy(sigma->0) =      -13.81926644
  exchange ACFDT corr.  =        -0.00951785  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4587
    SETDIJ:  cpu time      0.7974: real time      0.7989
    TRIAL :  cpu time     77.7365: real time     78.0364
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0830: real time      0.0834
    --------------------------------------------
      LOOP:  cpu time     79.0760: real time     79.3792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9178419E-04  (-0.8630962E-04)
 number of electron      15.0000000 magnetization      -0.0000870
 augmentation part        0.0008131 magnetization      -0.0000109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12193510
  -exchange      EXHF   =        33.30021227
  -V(xc)+E(xc)   XCENC  =       -83.53248199
  PAW double counting   =    101633.13144619  -101532.17240042
  entropy T*S    EENTRO =        -0.00256978
  eigenvalues    EBANDS =       -35.62133802
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82020337 eV

  energy without entropy =      -13.81763359  energy(sigma->0) =      -13.81934678
  exchange ACFDT corr.  =        -0.00953989  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4589
    SETDIJ:  cpu time      0.7951: real time      0.7966
    TRIAL :  cpu time     77.3132: real time     77.6105
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0831: real time      0.0835
    --------------------------------------------
      LOOP:  cpu time     78.6507: real time     78.9513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7899531E-04  (-0.7225663E-04)
 number of electron      15.0000000 magnetization      -0.0000902
 augmentation part        0.0007056 magnetization      -0.0000102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12321153
  -exchange      EXHF   =        33.30049513
  -V(xc)+E(xc)   XCENC  =       -83.53253876
  PAW double counting   =    101751.18370037  -101650.22477459
  entropy T*S    EENTRO =        -0.00259730
  eigenvalues    EBANDS =       -35.62021235
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82028237 eV

  energy without entropy =      -13.81768507  energy(sigma->0) =      -13.81941660
  exchange ACFDT corr.  =        -0.00955847  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4582
    SETDIJ:  cpu time      0.7975: real time      0.7990
    TRIAL :  cpu time     77.4077: real time     77.6988
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0847: real time      0.0851
    --------------------------------------------
      LOOP:  cpu time     78.7486: real time     79.0429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6807071E-04  (-0.5826710E-04)
 number of electron      15.0000000 magnetization      -0.0000938
 augmentation part        0.0005468 magnetization      -0.0000102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12429554
  -exchange      EXHF   =        33.30076810
  -V(xc)+E(xc)   XCENC  =       -83.53257626
  PAW double counting   =    101562.43269301  -101461.47372153
  entropy T*S    EENTRO =        -0.00261955
  eigenvalues    EBANDS =       -35.61945007
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82035044 eV

  energy without entropy =      -13.81773089  energy(sigma->0) =      -13.81947725
  exchange ACFDT corr.  =        -0.00957409  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4587
    SETDIJ:  cpu time      0.7975: real time      0.7991
    TRIAL :  cpu time     77.2350: real time     77.5215
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0838: real time      0.0842
    --------------------------------------------
      LOOP:  cpu time     78.5754: real time     78.8653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5548681E-04  (-0.4516434E-04)
 number of electron      15.0000000 magnetization      -0.0000977
 augmentation part        0.0003848 magnetization      -0.0000105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12546190
  -exchange      EXHF   =        33.30101541
  -V(xc)+E(xc)   XCENC  =       -83.53261177
  PAW double counting   =    101257.94813054  -101156.98914859
  entropy T*S    EENTRO =        -0.00263774
  eigenvalues    EBANDS =       -35.61853922
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82040592 eV

  energy without entropy =      -13.81776819  energy(sigma->0) =      -13.81952668
  exchange ACFDT corr.  =        -0.00958734  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      0.7963: real time      0.7979
    TRIAL :  cpu time     77.1974: real time     77.4851
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0838: real time      0.0843
    --------------------------------------------
      LOOP:  cpu time     78.5364: real time     78.8276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4332242E-04  (-0.3431506E-04)
 number of electron      15.0000000 magnetization      -0.0001020
 augmentation part        0.0002430 magnetization      -0.0000106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12652267
  -exchange      EXHF   =        33.30123631
  -V(xc)+E(xc)   XCENC  =       -83.53264153
  PAW double counting   =    100942.00987859  -100841.05085791
  entropy T*S    EENTRO =        -0.00265278
  eigenvalues    EBANDS =       -35.61773345
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82044925 eV

  energy without entropy =      -13.81779647  energy(sigma->0) =      -13.81956499
  exchange ACFDT corr.  =        -0.00959870  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4587
    SETDIJ:  cpu time      0.7961: real time      0.7977
    TRIAL :  cpu time     77.2140: real time     77.5035
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0837: real time      0.0842
    --------------------------------------------
      LOOP:  cpu time     78.5529: real time     78.8458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3319288E-04  (-0.2609087E-04)
 number of electron      15.0000000 magnetization      -0.0001066
 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   =      -704.12737851
  -exchange      EXHF   =        33.30143420
  -V(xc)+E(xc)   XCENC  =       -83.53266144
  PAW double counting   =    100665.41956034  -100564.46048318
  entropy T*S    EENTRO =        -0.00266536
  eigenvalues    EBANDS =       -35.61713022
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82048244 eV

  energy without entropy =      -13.81781708  energy(sigma->0) =      -13.81959399
  exchange ACFDT corr.  =        -0.00960864  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4586
    SETDIJ:  cpu time      0.7967: real time      0.7984
    TRIAL :  cpu time     78.0359: real time     78.3293
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0842: real time      0.0846
    --------------------------------------------
      LOOP:  cpu time     79.3758: real time     79.6726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2548859E-04  (-0.2021245E-04)
 number of electron      15.0000000 magnetization      -0.0001114
 augmentation part        0.0000464 magnetization      -0.0000098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12809157
  -exchange      EXHF   =        33.30161179
  -V(xc)+E(xc)   XCENC  =       -83.53267434
  PAW double counting   =    100448.63745969  -100347.67836031
  entropy T*S    EENTRO =        -0.00267599
  eigenvalues    EBANDS =       -35.61661699
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82050793 eV

  energy without entropy =      -13.81783194  energy(sigma->0) =      -13.81961593
  exchange ACFDT corr.  =        -0.00961717  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4587
    SETDIJ:  cpu time      0.7965: real time      0.7981
    TRIAL :  cpu time     78.0105: real time     78.3076
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0843: real time      0.0848
    --------------------------------------------
      LOOP:  cpu time     79.3505: real time     79.6508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1987190E-04  (-0.1603426E-04)
 number of electron      15.0000000 magnetization      -0.0001163
 augmentation part       -0.0000132 magnetization      -0.0000088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12872931
  -exchange      EXHF   =        33.30177049
  -V(xc)+E(xc)   XCENC  =       -83.53268625
  PAW double counting   =    100291.72361709  -100190.76449709
  entropy T*S    EENTRO =        -0.00268508
  eigenvalues    EBANDS =       -35.61615590
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82052780 eV

  energy without entropy =      -13.81784272  energy(sigma->0) =      -13.81963277
  exchange ACFDT corr.  =        -0.00962463  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4583
    SETDIJ:  cpu time      0.7953: real time      0.7970
    TRIAL :  cpu time     77.9572: real time     78.2548
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0841: real time      0.0846
    --------------------------------------------
      LOOP:  cpu time     79.2954: real time     79.5966

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1582541E-04  (-0.1297247E-04)
 number of electron      15.0000000 magnetization      -0.0001213
 augmentation part       -0.0000532 magnetization      -0.0000077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12929174
  -exchange      EXHF   =        33.30191164
  -V(xc)+E(xc)   XCENC  =       -83.53270015
  PAW double counting   =    100185.88558970  -100084.92645729
  entropy T*S    EENTRO =        -0.00269291
  eigenvalues    EBANDS =       -35.61573986
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82054362 eV

  energy without entropy =      -13.81785071  energy(sigma->0) =      -13.81964599
  exchange ACFDT corr.  =        -0.00963120  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      0.7980: real time      0.7997
    TRIAL :  cpu time     77.8179: real time     78.1161
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0839: real time      0.0844
    --------------------------------------------
      LOOP:  cpu time     79.1588: real time     79.4605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1280458E-04  (-0.1063628E-04)
 number of electron      15.0000000 magnetization      -0.0001264
 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   =      -704.12976590
  -exchange      EXHF   =        33.30203682
  -V(xc)+E(xc)   XCENC  =       -83.53271562
  PAW double counting   =    100119.59335192  -100018.63423915
  entropy T*S    EENTRO =        -0.00269974
  eigenvalues    EBANDS =       -35.61536073
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82055643 eV

  energy without entropy =      -13.81785669  energy(sigma->0) =      -13.81965652
  exchange ACFDT corr.  =        -0.00963705  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7954: real time      0.7972
    TRIAL :  cpu time     78.1387: real time     78.4398
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0842: real time      0.0846
    --------------------------------------------
      LOOP:  cpu time     79.4775: real time     79.7822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1047349E-04  (-0.8771127E-05)
 number of electron      15.0000000 magnetization      -0.0001314
 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   =      -704.13013733
  -exchange      EXHF   =        33.30214807
  -V(xc)+E(xc)   XCENC  =       -83.53273122
  PAW double counting   =    100081.30890438   -99980.34979933
  entropy T*S    EENTRO =        -0.00270572
  eigenvalues    EBANDS =       -35.61508089
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82056690 eV

  energy without entropy =      -13.81786118  energy(sigma->0) =      -13.81966500
  exchange ACFDT corr.  =        -0.00964229  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7966: real time      0.7984
    TRIAL :  cpu time     77.9896: real time     78.2881
    CORREC:  cpu time      0.0013: real time      0.0013
    EDDIAG:  cpu time     77.2924: real time     77.5877
    CHARGE:  cpu time      0.0840: real time      0.0844
    --------------------------------------------
      LOOP:  cpu time    156.6224: real time    157.2197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8608171E-05  (-0.7244725E-05)
 number of electron      15.0000000 magnetization      -0.0001364
 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   =      -704.13044215
  -exchange      EXHF   =        33.30233723
  -V(xc)+E(xc)   XCENC  =       -83.53274597
  PAW double counting   =    100061.31242089   -99960.35332718
  entropy T*S    EENTRO =        -0.00271100
  eigenvalues    EBANDS =       -35.61485211
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82057551 eV

  energy without entropy =      -13.81786451  energy(sigma->0) =      -13.81967184
  exchange ACFDT corr.  =        -0.00964697  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.9737


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

 Fermi energy:         3.2729866071

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9182      1.00000
      2     -10.0510      1.00000
      3      -8.6712      1.00000
      4      -6.7421      1.00000
      5      -4.3342      1.00000
      6      -1.5980      1.00000
      7       1.6147      1.00000
      8       4.6635     -0.00000
      9       5.4341     -0.00000
     10       7.9413     -0.00000
     11       8.0082     -0.00000
     12      12.0104      0.00000
     13      12.0895      0.00000
     14      16.2882      0.00000
     15      16.4773      0.00000
     16      16.5049      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4488      1.00000
      2      -9.5806      1.00000
      3      -8.1983      1.00000
      4      -6.2653      1.00000
      5      -3.8483      1.00000
      6      -1.1254      1.00000
      7       2.0927      1.00000
      8       5.0704     -0.00000
      9       5.8254     -0.00000
     10       8.3109     -0.00000
     11       8.3714     -0.00000
     12      11.3349      0.00000
     13      12.0308      0.00000
     14      12.2503      0.00000
     15      12.6548      0.00000
     16      13.0015      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4488      1.00000
      2      -9.5806      1.00000
      3      -8.1983      1.00000
      4      -6.2653      1.00000
      5      -3.8483      1.00000
      6      -1.1254      1.00000
      7       2.0927      1.00000
      8       5.0704     -0.00000
      9       5.8254     -0.00000
     10       8.3107     -0.00000
     11       8.3715     -0.00000
     12      11.3356      0.00000
     13      12.0248      0.00000
     14      12.2594      0.00000
     15      12.6105      0.00000
     16      13.0652      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4488      1.00000
      2      -9.5806      1.00000
      3      -8.1983      1.00000
      4      -6.2653      1.00000
      5      -3.8483      1.00000
      6      -1.1254      1.00000
      7       2.0927      1.00000
      8       5.0704     -0.00000
      9       5.8254     -0.00000
     10       8.3109     -0.00000
     11       8.3714     -0.00000
     12      11.3356      0.00000
     13      12.0577      0.00000
     14      12.0994      0.00000
     15      12.6433      0.00000
     16      13.1226      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0395      1.00000
      2      -8.1682      1.00000
      3      -6.7777      1.00000
      4      -4.8347      1.00000
      5      -2.3992      1.00000
      6       0.2789      1.00000
      7       3.4190      0.03093
      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       9.6590      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       9.4601      0.00000
     14       9.6361      0.00000
     15       9.7642      0.00000
     16      11.5846      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0394      1.00000
      2      -8.1681      1.00000
      3      -6.7777      1.00000
      4      -4.8347      1.00000
      5      -2.3991      1.00000
      6       0.2789      1.00000
      7       3.4190      0.03093
      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       9.7157      0.00000
     16      11.5887      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6825      1.00000
      2      -5.8067      1.00000
      3      -4.4055      1.00000
      4      -2.4645      1.00000
      5      -0.1403      1.00000
      6       0.8486      1.00000
      7       1.7952      1.00000
      8       2.8225      1.00324
      9       3.3395      0.23821
     10       5.0923     -0.00000
     11       5.8177     -0.00000
     12       7.3229     -0.00000
     13       8.5536      0.00000
     14       8.8897      0.00000
     15       9.6931      0.00000
     16      10.8068      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6825      1.00000
      2      -5.8067      1.00000
      3      -4.4055      1.00000
      4      -2.4645      1.00000
      5      -0.1403      1.00000
      6       0.8486      1.00000
      7       1.7953      1.00000
      8       2.8224      1.00323
      9       3.3395      0.23805
     10       5.0924     -0.00000
     11       5.8178     -0.00000
     12       7.3228     -0.00000
     13       8.7008      0.00000
     14       8.7359      0.00000
     15      10.1569      0.00000
     16      10.4107      0.00000

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

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3772      1.00000
      2      -3.3526      1.00000
      3      -2.5139      1.00000
      4      -2.4925      1.00000
      5      -1.3471      1.00000
      6      -0.9473      1.00000
      7       0.6690      1.00000
      8       1.4074      1.00000
      9       3.3964      0.07183
     10       3.5348     -0.03452
     11       5.6751     -0.00000
     12       6.0141     -0.00000
     13       8.5672      0.00000
     14       8.8499      0.00000
     15      10.9284      0.00000
     16      11.0530      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3771      1.00000
      2      -3.3526      1.00000
      3      -2.5139      1.00000
      4      -2.4925      1.00000
      5      -1.3470      1.00000
      6      -0.9473      1.00000
      7       0.6691      1.00000
      8       1.4074      1.00000
      9       3.3964      0.07178
     10       3.5348     -0.03451
     11       5.6751     -0.00000
     12       6.0141     -0.00000
     13       8.5169      0.00000
     14       8.9056      0.00000
     15      10.4794      0.00000
     16      10.9981      0.00000

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

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5097      1.00000
      2      -8.6394      1.00000
      3      -7.2517      1.00000
      4      -5.3119      1.00000
      5      -2.8806      1.00000
      6      -0.1844      1.00000
      7       3.0098      1.03428
      8       5.8264     -0.00000
      9       6.5900     -0.00000
     10       8.5646     -0.00000
     11       8.6893     -0.00000
     12       9.3310      0.00000
     13       9.5195      0.00000
     14       9.6107      0.00000
     15       9.8294      0.00000
     16      10.5496      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       3.0099      1.03428
      8       5.8266     -0.00000
      9       6.5902     -0.00000
     10       8.5656     -0.00000
     11       8.6932     -0.00000
     12       9.3330      0.00000
     13       9.5738      0.00000
     14       9.6578      0.00000
     15       9.8830      0.00000
     16      10.4380      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5097      1.00000
      2      -8.6394      1.00000
      3      -7.2517      1.00000
      4      -5.3119      1.00000
      5      -2.8806      1.00000
      6      -0.1844      1.00000
      7       3.0098      1.03428
      8       5.8264     -0.00000
      9       6.5899     -0.00000
     10       8.5639     -0.00000
     11       8.6897     -0.00000
     12       9.3313      0.00000
     13       9.5707      0.00000
     14       9.6213      0.00000
     15       9.7991      0.00000
     16      10.5213      0.00000

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

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6287      1.00000
      2      -6.7536      1.00000
      3      -5.3555      1.00000
      4      -3.4089      1.00000
      5      -0.9801      1.00000
      6       1.6096      1.00000
      7       3.5384     -0.03410
      8       4.4506     -0.00000
      9       5.1170     -0.00000
     10       5.8768     -0.00000
     11       6.9364     -0.00000
     12       7.4455     -0.00000
     13       7.9552      0.00000
     14       8.1262      0.00000
     15       8.1905      0.00000
     16       9.2596      0.00000

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

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6287      1.00000
      2      -6.7536      1.00000
      3      -5.3555      1.00000
      4      -3.4089      1.00000
      5      -0.9801      1.00000
      6       1.6096      1.00000
      7       3.5383     -0.03410
      8       4.4506     -0.00000
      9       5.1170     -0.00000
     10       5.8767     -0.00000
     11       6.9361     -0.00000
     12       7.4454     -0.00000
     13       8.0840      0.00000
     14       8.1306      0.00000
     15       8.2054      0.00000
     16      10.0022      0.00000

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

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6287      1.00000
      2      -6.7536      1.00000
      3      -5.3555      1.00000
      4      -3.4089      1.00000
      5      -0.9801      1.00000
      6       1.6096      1.00000
      7       3.5384     -0.03410
      8       4.4507     -0.00000
      9       5.1170     -0.00000
     10       5.8768     -0.00000
     11       6.9366     -0.00000
     12       7.4456     -0.00000
     13       8.0535      0.00000
     14       8.1084      0.00000
     15       8.1488      0.00000
     16       9.8184      0.00000

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

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7943      1.00000
      2      -3.9173      1.00000
      3      -2.5218      1.00000
      4      -1.0317      1.00000
      5      -0.7052      1.00000
      6      -0.1445      1.00000
      7       1.2571      1.00000
      8       2.2214      1.00000
      9       3.3363      0.24785
     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      0.24709
     10       4.4850     -0.00000
     11       5.4265     -0.00000
     12       6.2336     -0.00000
     13       7.2038      0.00000
     14       7.7363      0.00000
     15       8.1014      0.00000
     16       8.4705      0.00000

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

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7943      1.00000
      2      -3.9173      1.00000
      3      -2.5218      1.00000
      4      -1.0317      1.00000
      5      -0.7052      1.00000
      6      -0.1445      1.00000
      7       1.2570      1.00000
      8       2.2215      1.00000
      9       3.3364      0.24720
     10       4.4850     -0.00000
     11       5.4265     -0.00000
     12       6.2335     -0.00000
     13       7.2575      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       3.3363      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       8.0074      0.00000
     16       8.4183      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2746      1.00000
      2      -4.3937      1.00000
      3      -2.9898      1.00000
      4      -1.0768      1.00000
      5       1.1306      1.00000
      6       2.0602      1.00000
      7       2.2249      1.00000
      8       2.9222      1.01625
      9       3.4001      0.06394
     10       4.1954     -0.00000
     11       4.4673     -0.00000
     12       4.8074     -0.00000
     13       6.5199      0.00000
     14       6.6815      0.00000
     15       7.2048      0.00000
     16       8.8517      0.00000

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

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

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9909      1.00000
      2      -1.9690      1.00000
      3      -1.1289      1.00000
      4      -1.1025      1.00000
      5       0.0223      1.00000
      6       0.4099      1.00000
      7       1.6768      1.00000
      8       1.9044      1.00000
      9       2.5118      1.00000
     10       2.5490      1.00000
     11       4.1892     -0.00000
     12       5.1883     -0.00000
     13       5.2039      0.00000
     14       6.1907      0.00000
     15       7.1664      0.00000
     16       7.1671      0.00000

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

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9908      1.00000
      2      -1.9691      1.00000
      3      -1.1289      1.00000
      4      -1.1023      1.00000
      5       0.0225      1.00000
      6       0.4099      1.00000
      7       1.6767      1.00000
      8       1.9043      1.00000
      9       2.5116      1.00000
     10       2.5491      1.00000
     11       4.1892     -0.00000
     12       5.1093     -0.00000
     13       5.2486     -0.00000
     14       6.1742      0.00000
     15       7.0422      0.00000
     16       7.3219      0.00000
 Fermi energy:         3.2729866071

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9183      1.00000
      2     -10.0510      1.00000
      3      -8.6714      1.00000
      4      -6.7421      1.00000
      5      -4.3342      1.00000
      6      -1.5981      1.00000
      7       1.6147      1.00000
      8       4.6635     -0.00000
      9       5.4342     -0.00000
     10       7.9413     -0.00000
     11       8.0081     -0.00000
     12      11.9617      0.00000
     13      12.1380      0.00000
     14      16.1353      0.00000
     15      16.6599      0.00000
     16      16.6667      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4489      1.00000
      2      -9.5807      1.00000
      3      -8.1984      1.00000
      4      -6.2654      1.00000
      5      -3.8483      1.00000
      6      -1.1255      1.00000
      7       2.0928      1.00000
      8       5.0704     -0.00000
      9       5.8254     -0.00000
     10       8.3109     -0.00000
     11       8.3716     -0.00000
     12      11.3354      0.00000
     13      12.0026      0.00000
     14      12.1957      0.00000
     15      12.6645      0.00000
     16      13.1956      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4489      1.00000
      2      -9.5807      1.00000
      3      -8.1984      1.00000
      4      -6.2654      1.00000
      5      -3.8483      1.00000
      6      -1.1255      1.00000
      7       2.0928      1.00000
      8       5.0704     -0.00000
      9       5.8254     -0.00000
     10       8.3109     -0.00000
     11       8.3716     -0.00000
     12      11.3353      0.00000
     13      11.8984      0.00000
     14      12.2825      0.00000
     15      12.6649      0.00000
     16      13.1718      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      11.3349      0.00000
     13      11.9147      0.00000
     14      12.3225      0.00000
     15      12.6196      0.00000
     16      13.0571      0.00000

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

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0395      1.00000
      2      -8.1682      1.00000
      3      -6.7778      1.00000
      4      -4.8348      1.00000
      5      -2.3991      1.00000
      6       0.2788      1.00000
      7       3.4190      0.03082
      8       5.6504     -0.00000
      9       6.5623     -0.00000
     10       6.8294     -0.00000
     11       7.0729     -0.00000
     12       8.0203     -0.00000
     13       9.4821      0.00000
     14       9.6609      0.00000
     15       9.6996      0.00000
     16      11.5862      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0395      1.00000
      2      -8.1682      1.00000
      3      -6.7779      1.00000
      4      -4.8348      1.00000
      5      -2.3992      1.00000
      6       0.2788      1.00000
      7       3.4190      0.03077
      8       5.6504     -0.00000
      9       6.5621     -0.00000
     10       6.8295     -0.00000
     11       7.0729     -0.00000
     12       8.0203     -0.00000
     13       9.4434      0.00000
     14       9.6316      0.00000
     15       9.7708      0.00000
     16      11.7039      0.00000

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

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6826      1.00000
      2      -5.8067      1.00000
      3      -4.4056      1.00000
      4      -2.4645      1.00000
      5      -0.1402      1.00000
      6       0.8486      1.00000
      7       1.7952      1.00000
      8       2.8224      1.00323
      9       3.3393      0.23878
     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      0.23930
     10       5.0923     -0.00000
     11       5.8176     -0.00000
     12       7.3229     -0.00000
     13       8.6140      0.00000
     14       8.7557      0.00000
     15       9.7372      0.00000
     16      10.9098      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3772      1.00000
      2      -3.3528      1.00000
      3      -2.5139      1.00000
      4      -2.4926      1.00000
      5      -1.3472      1.00000
      6      -0.9475      1.00000
      7       0.6690      1.00000
      8       1.4073      1.00000
      9       3.3964      0.07181
     10       3.5347     -0.03453
     11       5.6751     -0.00000
     12       6.0140     -0.00000
     13       8.4725      0.00000
     14       8.8379      0.00000
     15      10.6971      0.00000
     16      11.3146      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3771      1.00000
      2      -3.3528      1.00000
      3      -2.5139      1.00000
      4      -2.4926      1.00000
      5      -1.3471      1.00000
      6      -0.9474      1.00000
      7       0.6690      1.00000
      8       1.4074      1.00000
      9       3.3966      0.07119
     10       3.5347     -0.03453
     11       5.6752     -0.00000
     12       6.0142     -0.00000
     13       8.5303      0.00000
     14       8.8161      0.00000
     15      10.9285      0.00000
     16      11.1549      0.00000

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

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5098      1.00000
      2      -8.6395      1.00000
      3      -7.2519      1.00000
      4      -5.3119      1.00000
      5      -2.8806      1.00000
      6      -0.1845      1.00000
      7       3.0099      1.03429
      8       5.8265     -0.00000
      9       6.5899     -0.00000
     10       8.5621     -0.00000
     11       8.6887     -0.00000
     12       9.3301      0.00000
     13       9.5778      0.00000
     14       9.5868      0.00000
     15       9.8089      0.00000
     16      10.5396      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5098      1.00000
      2      -8.6395      1.00000
      3      -7.2519      1.00000
      4      -5.3119      1.00000
      5      -2.8806      1.00000
      6      -0.1845      1.00000
      7       3.0099      1.03429
      8       5.8267     -0.00000
      9       6.5898     -0.00000
     10       8.5632     -0.00000
     11       8.6944     -0.00000
     12       9.3337      0.00000
     13       9.5479      0.00000
     14       9.6238      0.00000
     15       9.8465      0.00000
     16      11.0632      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5098      1.00000
      2      -8.6395      1.00000
      3      -7.2519      1.00000
      4      -5.3119      1.00000
      5      -2.8806      1.00000
      6      -0.1845      1.00000
      7       3.0099      1.03429
      8       5.8264     -0.00000
      9       6.5898     -0.00000
     10       8.5622     -0.00000
     11       8.6872     -0.00000
     12       9.3292      0.00000
     13       9.5169      0.00000
     14       9.6398      0.00000
     15       9.8046      0.00000
     16      10.6406      0.00000

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

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

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6288      1.00000
      2      -6.7537      1.00000
      3      -5.3556      1.00000
      4      -3.4089      1.00000
      5      -0.9801      1.00000
      6       1.6095      1.00000
      7       3.5384     -0.03409
      8       4.4507     -0.00000
      9       5.1170     -0.00000
     10       5.8766     -0.00000
     11       6.9368     -0.00000
     12       7.4457     -0.00000
     13       7.9631      0.00000
     14       8.1878      0.00000
     15       8.2014      0.00000
     16       9.8317      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6288      1.00000
      2      -6.7537      1.00000
      3      -5.3556      1.00000
      4      -3.4089      1.00000
      5      -0.9802      1.00000
      6       1.6095      1.00000
      7       3.5383     -0.03410
      8       4.4507     -0.00000
      9       5.1170     -0.00000
     10       5.8766     -0.00000
     11       6.9364     -0.00000
     12       7.4455     -0.00000
     13       7.9223      0.00000
     14       8.1507      0.00000
     15       8.2243      0.00000
     16       9.4760      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6288      1.00000
      2      -6.7537      1.00000
      3      -5.3556      1.00000
      4      -3.4089      1.00000
      5      -0.9801      1.00000
      6       1.6096      1.00000
      7       3.5384     -0.03410
      8       4.4507     -0.00000
      9       5.1169     -0.00000
     10       5.8766     -0.00000
     11       6.9360     -0.00000
     12       7.4456     -0.00000
     13       7.9402      0.00000
     14       8.1169      0.00000
     15       8.2104      0.00000
     16       9.4990      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6288      1.00000
      2      -6.7537      1.00000
      3      -5.3556      1.00000
      4      -3.4089      1.00000
      5      -0.9801      1.00000
      6       1.6096      1.00000
      7       3.5383     -0.03410
      8       4.4507     -0.00000
      9       5.1171     -0.00000
     10       5.8766     -0.00000
     11       6.9366     -0.00000
     12       7.4455     -0.00000
     13       7.9772      0.00000
     14       8.1784      0.00000
     15       8.2162      0.00000
     16      10.1183      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      0.24825
     10       4.4849     -0.00000
     11       5.4263     -0.00000
     12       6.2335     -0.00000
     13       7.2160      0.00000
     14       7.7875      0.00000
     15       8.0549      0.00000
     16       8.4812      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7944      1.00000
      2      -3.9173      1.00000
      3      -2.5219      1.00000
      4      -1.0318      1.00000
      5      -0.7053      1.00000
      6      -0.1446      1.00000
      7       1.2570      1.00000
      8       2.2214      1.00000
      9       3.3362      0.24782
     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      0.24791
     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       8.8127      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      0.24813
     10       4.4849     -0.00000
     11       5.4264     -0.00000
     12       6.2337     -0.00000
     13       7.1027      0.00000
     14       7.9550      0.00000
     15       8.0002      0.00000
     16       8.4485      0.00000

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

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

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2746      1.00000
      2      -4.3937      1.00000
      3      -2.9899      1.00000
      4      -1.0769      1.00000
      5       1.1307      1.00000
      6       2.0600      1.00000
      7       2.2249      1.00000
      8       2.9223      1.01628
      9       3.4000      0.06434
     10       4.1954     -0.00000
     11       4.4670     -0.00000
     12       4.8072     -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       1.1307      1.00000
      6       2.0601      1.00000
      7       2.2248      1.00000
      8       2.9222      1.01624
      9       3.4000      0.06427
     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      0.06367
     10       4.1956     -0.00000
     11       4.4670     -0.00000
     12       4.8073     -0.00000
     13       6.2913      0.00000
     14       7.0563      0.00000
     15       7.0921      0.00000
     16       8.6392      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9909      1.00000
      2      -1.9692      1.00000
      3      -1.1290      1.00000
      4      -1.1025      1.00000
      5       0.0222      1.00000
      6       0.4098      1.00000
      7       1.6767      1.00000
      8       1.9044      1.00000
      9       2.5117      1.00000
     10       2.5489      1.00000
     11       4.1891     -0.00000
     12       5.1595     -0.00000
     13       5.2251      0.00000
     14       6.1822      0.00000
     15       7.1473      0.00000
     16       7.1959      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       1.6766      1.00000
      8       1.9043      1.00000
      9       2.5116      1.00000
     10       2.5489      1.00000
     11       4.1891     -0.00000
     12       5.1628     -0.00000
     13       5.2256      0.00000
     14       6.2847      0.00000
     15       7.0511      0.00000
     16       7.1730      0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9910      1.00000
      2      -1.9691      1.00000
      3      -1.1289      1.00000
      4      -1.1025      1.00000
      5       0.0222      1.00000
      6       0.4098      1.00000
      7       1.6767      1.00000
      8       1.9043      1.00000
      9       2.5118      1.00000
     10       2.5491      1.00000
     11       4.1890     -0.00000
     12       5.1263     -0.00000
     13       5.2490      0.00000
     14       6.2199      0.00000
     15       7.1150      0.00000
     16       7.1844      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.066  13.769  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.769  23.498  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.760  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.760
 pseudopotential strength for first ion, spin component:           2
  8.066  13.769   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.769  23.498   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.760  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.287 -61.577   0.000  -0.090   0.001  -0.000  -0.021  -0.000
-61.577  32.890  -0.000   0.037  -0.000   0.000   0.013   0.000
  0.000  -0.000   2.076   0.000  -0.000  -0.322  -0.000   0.000
 -0.090   0.037   0.000   1.760  -0.000  -0.000  -0.270   0.000
  0.001  -0.000  -0.000  -0.000   2.076   0.000   0.000  -0.322
 -0.000   0.000  -0.322  -0.000   0.000   0.050   0.000  -0.000
 -0.021   0.013  -0.000  -0.270   0.000   0.000   0.041  -0.000
 -0.000   0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.004   0.002  -0.001  -0.002  -0.001   0.000   0.000   0.000
  0.002  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000
 -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.002   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     52.6146: real time     52.8127
    FORNL :  cpu time      0.2275: real time      0.2290
    FORCOR:  cpu time      1.2535: real time      1.2563
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.956E-03 -.273E-03 0.183E+03   0.505E-13 0.258E-13 -.182E+03   -.955E-03 0.269E-03 -.123E+01
   -.493E-03 -.542E-04 0.915E+02   -.421E-14 0.426E-14 -.913E+02   0.436E-03 0.104E-03 -.707E-01
   -.279E-03 -.339E-03 0.325E-03   -.131E-12 -.813E-13 0.585E-11   0.301E-03 0.344E-03 -.459E-03
   -.131E-03 0.263E-03 -.915E+02   0.138E-12 0.792E-13 0.913E+02   0.178E-03 -.216E-03 0.720E-01
   -.616E-03 0.115E-02 -.183E+03   -.486E-13 -.245E-13 0.182E+03   0.660E-03 -.127E-02 0.123E+01
 -----------------------------------------------------------------------------------------------
   -.594E-03 0.785E-03 -.174E-02   0.439E-14 0.346E-14 0.284E-13   0.621E-03 -.766E-03 0.160E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000009     -0.000006     -0.152717
      0.00000      0.00000      2.33311        -0.000075      0.000050      0.104927
      1.42873      0.82488      4.66621         0.000008      0.000000     -0.000045
      2.85746      1.64976      6.99932         0.000035      0.000054     -0.104555
      0.00000      0.00000      9.33242         0.000022     -0.000098      0.152390
 -----------------------------------------------------------------------------------
    total drift:                                0.000048     -0.000004     -0.000097


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



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

  energy  without entropy=      -13.81786451  energy(sigma->0) =      -13.81967184
 


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


    POTLOK:  cpu time      1.2539: real time      1.2567


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


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

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      0.7614: real time      0.8444
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0339: real time      0.0340
    POTLOK:  cpu time      1.2524: real time      1.2551
    EDDIAG:  cpu time     78.0623: real time     78.4063
    CHARGE:  cpu time      0.0948: real time      0.0952
 writing wavefunctions
     LOOP+:  cpu time   2509.4864: real time   2519.2837


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


    POTLOK:  cpu time      0.4579: real time      0.4592
    SETDIJ:  cpu time      0.7955: real time      0.7971
    TRIAL :  cpu time     77.6415: real time     77.9300
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0946: real time      0.0951
    --------------------------------------------
      LOOP:  cpu time     78.9942: real time     79.3651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3752324E-03  (-0.1357540E-02)
 number of electron      15.0000000 magnetization      -0.0001729
 augmentation part       -0.0001666 magnetization      -0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.74395112
  -Hartree energ DENC   =      -703.89564628
  -exchange      EXHF   =        33.29843707
  -V(xc)+E(xc)   XCENC  =       -83.53436906
  PAW double counting   =    100012.00590320   -99911.04642830
  entropy T*S    EENTRO =        -0.00228839
  eigenvalues    EBANDS =       -34.97115322
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82019167 eV

  energy without entropy =      -13.81790328  energy(sigma->0) =      -13.81942887
  exchange ACFDT corr.  =        -0.00898749  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4582
    SETDIJ:  cpu time      0.7963: real time      0.7980
    TRIAL :  cpu time     77.6605: real time     77.9497
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0948: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time     79.0102: real time     79.3028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8835457E-03  (-0.8310976E-03)
 number of electron      15.0000000 magnetization      -0.0001772
 augmentation part       -0.0001596 magnetization      -0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.74395112
  -Hartree energ DENC   =      -703.40424994
  -exchange      EXHF   =        33.29591449
  -V(xc)+E(xc)   XCENC  =       -83.53530424
  PAW double counting   =    100007.64486491   -99906.68526191
  entropy T*S    EENTRO =        -0.00228164
  eigenvalues    EBANDS =       -35.46008551
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82107522 eV

  energy without entropy =      -13.81879358  energy(sigma->0) =      -13.82031467
  exchange ACFDT corr.  =        -0.00903046  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4584: real time      0.4597
    SETDIJ:  cpu time      0.7979: real time      0.7995
    TRIAL :  cpu time     77.6283: real time     77.9180
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0951: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time     78.9815: real time     79.2746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5558905E-03  (-0.3446548E-03)
 number of electron      15.0000000 magnetization      -0.0001820
 augmentation part       -0.0001580 magnetization      -0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.74395112
  -Hartree energ DENC   =      -703.10658082
  -exchange      EXHF   =        33.29385204
  -V(xc)+E(xc)   XCENC  =       -83.53607499
  PAW double counting   =    100008.12491167   -99907.16529074
  entropy T*S    EENTRO =        -0.00225292
  eigenvalues    EBANDS =       -35.75550200
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82163111 eV

  energy without entropy =      -13.81937818  energy(sigma->0) =      -13.82088013
  exchange ACFDT corr.  =        -0.00900381  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4591
    SETDIJ:  cpu time      0.7994: real time      0.8010
    TRIAL :  cpu time     77.2461: real time     77.5313
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0950: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time     78.6000: real time     78.8887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2000918E-03  (-0.1913085E-03)
 number of electron      15.0000000 magnetization      -0.0001867
 augmentation part       -0.0001610 magnetization      -0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.74395112
  -Hartree energ DENC   =      -703.14758706
  -exchange      EXHF   =        33.29338405
  -V(xc)+E(xc)   XCENC  =       -83.53628389
  PAW double counting   =    100012.39218077   -99911.43258948
  entropy T*S    EENTRO =        -0.00223579
  eigenvalues    EBANDS =       -35.71401803
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82183120 eV

  energy without entropy =      -13.81959541  energy(sigma->0) =      -13.82108593
  exchange ACFDT corr.  =        -0.00893996  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7964: real time      0.7980
    TRIAL :  cpu time     77.9417: real time     78.2313
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0950: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time     79.2924: real time     79.5854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1183488E-03  (-0.9825308E-04)
 number of electron      15.0000000 magnetization      -0.0001911
 augmentation part       -0.0001652 magnetization      -0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.74395112
  -Hartree energ DENC   =      -703.27148367
  -exchange      EXHF   =        33.29386786
  -V(xc)+E(xc)   XCENC  =       -83.53615155
  PAW double counting   =    100018.53192511   -99917.57242655
  entropy T*S    EENTRO =        -0.00224179
  eigenvalues    EBANDS =       -35.59078032
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82194955 eV

  energy without entropy =      -13.81970775  energy(sigma->0) =      -13.82120228
  exchange ACFDT corr.  =        -0.00891298  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4584
    SETDIJ:  cpu time      0.7962: real time      0.7977
    TRIAL :  cpu time     77.6844: real time     77.9711
    CORREC:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0950: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time     79.0344: real time     79.3244

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7201708E-04  (-0.6605856E-04)
 number of electron      15.0000000 magnetization      -0.0001954
 augmentation part       -0.0001679 magnetization      -0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.74395112
  -Hartree energ DENC   =      -703.30615037
  -exchange      EXHF   =        33.29445202
  -V(xc)+E(xc)   XCENC  =       -83.53597473
  PAW double counting   =    100025.30991627   -99924.35049445
  entropy T*S    EENTRO =        -0.00225395
  eigenvalues    EBANDS =       -35.55686389
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82202156 eV

  energy without entropy =      -13.81976762  energy(sigma->0) =      -13.82127025
  exchange ACFDT corr.  =        -0.00891121  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7943: real time      0.7959
    TRIAL :  cpu time     77.9512: real time     78.2400
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0946: real time      0.0951
    --------------------------------------------
      LOOP:  cpu time     79.2992: real time     79.5913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3972782E-04  (-0.2564867E-04)
 number of electron      15.0000000 magnetization      -0.0001997
 augmentation part       -0.0001676 magnetization      -0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.74395112
  -Hartree energ DENC   =      -703.28828350
  -exchange      EXHF   =        33.29485903
  -V(xc)+E(xc)   XCENC  =       -83.53584785
  PAW double counting   =    100031.90131043   -99930.94191480
  entropy T*S    EENTRO =        -0.00225608
  eigenvalues    EBANDS =       -35.57526602
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82206129 eV

  energy without entropy =      -13.81980521  energy(sigma->0) =      -13.82130927
  exchange ACFDT corr.  =        -0.00891958  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4581
    SETDIJ:  cpu time      0.7953: real time      0.7969
    TRIAL :  cpu time     77.6615: real time     77.9489
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0948: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time     79.0102: real time     79.3010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1856116E-04  (-0.1757918E-04)
 number of electron      15.0000000 magnetization      -0.0002041
 augmentation part       -0.0001648 magnetization      -0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.74395112
  -Hartree energ DENC   =      -703.29374114
  -exchange      EXHF   =        33.29512066
  -V(xc)+E(xc)   XCENC  =       -83.53576051
  PAW double counting   =    100039.13251229   -99938.17311279
  entropy T*S    EENTRO =        -0.00224931
  eigenvalues    EBANDS =       -35.57017766
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82207985 eV

  energy without entropy =      -13.81983055  energy(sigma->0) =      -13.82133008
  exchange ACFDT corr.  =        -0.00891906  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4583: real time      0.4596
    SETDIJ:  cpu time      0.7953: real time      0.7968
    TRIAL :  cpu time     77.9589: real time     78.2502
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0946: real time      0.0951
    --------------------------------------------
      LOOP:  cpu time     79.3089: real time     79.6035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1238513E-04  (-0.1142621E-04)
 number of electron      15.0000000 magnetization      -0.0002084
 augmentation part       -0.0001609 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.74395112
  -Hartree energ DENC   =      -703.32103888
  -exchange      EXHF   =        33.29522769
  -V(xc)+E(xc)   XCENC  =       -83.53572199
  PAW double counting   =    100046.83359310   -99945.87420996
  entropy T*S    EENTRO =        -0.00224254
  eigenvalues    EBANDS =       -35.54302827
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82209224 eV

  energy without entropy =      -13.81984970  energy(sigma->0) =      -13.82134473
  exchange ACFDT corr.  =        -0.00890951  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4593
    SETDIJ:  cpu time      0.7954: real time      0.7969
    TRIAL :  cpu time     77.7356: real time     78.0245
    CORREC:  cpu time      0.0013: real time      0.0013
    EDDIAG:  cpu time     77.7988: real time     78.0913
    CHARGE:  cpu time      0.0949: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time    156.8844: real time    157.4693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8215041E-05  (-0.5616408E-05)
 number of electron      15.0000000 magnetization      -0.0002125
 augmentation part       -0.0001573 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.74395112
  -Hartree energ DENC   =      -703.33075193
  -exchange      EXHF   =        33.29507589
  -V(xc)+E(xc)   XCENC  =       -83.53573767
  PAW double counting   =    100054.35782770   -99953.39843951
  entropy T*S    EENTRO =        -0.00223955
  eigenvalues    EBANDS =       -35.53327435
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82210045 eV

  energy without entropy =      -13.81986090  energy(sigma->0) =      -13.82135393
  exchange ACFDT corr.  =        -0.00890017  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0088


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

 Fermi energy:         3.2734288060

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9127      1.00000
      2     -10.0359      1.00000
      3      -8.6629      1.00000
      4      -6.7461      1.00000
      5      -4.3351      1.00000
      6      -1.5976      1.00000
      7       1.6150      1.00000
      8       4.6544     -0.00000
      9       5.4291     -0.00000
     10       7.9374     -0.00000
     11       8.0032     -0.00000
     12      11.9013      0.00000
     13      12.1916      0.00000
     14      16.0699      0.00000
     15      16.3319      0.00000
     16      16.7440      0.00000

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

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

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4432      1.00000
      2      -9.5655      1.00000
      3      -8.1899      1.00000
      4      -6.2694      1.00000
      5      -3.8493      1.00000
      6      -1.1250      1.00000
      7       2.0929      1.00000
      8       5.0615     -0.00000
      9       5.8203     -0.00000
     10       8.3067     -0.00000
     11       8.3664     -0.00000
     12      11.3349      0.00000
     13      11.7962      0.00000
     14      12.3092      0.00000
     15      12.6720      0.00000
     16      13.1617      0.00000

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

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

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0339      1.00000
      2      -8.1528      1.00000
      3      -6.7691      1.00000
      4      -4.8391      1.00000
      5      -2.4003      1.00000
      6       0.2792      1.00000
      7       3.4191      0.03218
      8       5.6527     -0.00000
      9       6.5596     -0.00000
     10       6.8400     -0.00000
     11       7.0668     -0.00000
     12       8.0292     -0.00000
     13       9.4175      0.00000
     14       9.5971      0.00000
     15       9.8133      0.00000
     16      11.6014      0.00000

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

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6769      1.00000
      2      -5.7910      1.00000
      3      -4.3964      1.00000
      4      -2.4692      1.00000
      5      -0.1404      1.00000
      6       0.8546      1.00000
      7       1.8075      1.00000
      8       2.8259      1.00339
      9       3.3484      0.21207
     10       5.0877     -0.00000
     11       5.8165     -0.00000
     12       7.3215     -0.00000
     13       8.3718     -0.00000
     14       8.9628      0.00000
     15       9.5831      0.00000
     16      11.0014      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6769      1.00000
      2      -5.7909      1.00000
      3      -4.3964      1.00000
      4      -2.4692      1.00000
      5      -0.1404      1.00000
      6       0.8546      1.00000
      7       1.8075      1.00000
      8       2.8259      1.00339
      9       3.3485      0.21168
     10       5.0877     -0.00000
     11       5.8165     -0.00000
     12       7.3216     -0.00000
     13       8.3696     -0.00000
     14       8.9611      0.00000
     15       9.5810      0.00000
     16      10.6787      0.00000

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

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3710      1.00000
      2      -3.3473      1.00000
      3      -2.4960      1.00000
      4      -2.4781      1.00000
      5      -1.3364      1.00000
      6      -0.9390      1.00000
      7       0.6638      1.00000
      8       1.4015      1.00000
      9       3.3932      0.08154
     10       3.5354     -0.03462
     11       5.6735     -0.00000
     12       6.0146     -0.00000
     13       8.4097     -0.00000
     14       8.8652      0.00000
     15      10.4802      0.00000
     16      10.7172      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3709      1.00000
      2      -3.3473      1.00000
      3      -2.4960      1.00000
      4      -2.4781      1.00000
      5      -1.3363      1.00000
      6      -0.9390      1.00000
      7       0.6638      1.00000
      8       1.4016      1.00000
      9       3.3933      0.08113
     10       3.5354     -0.03462
     11       5.6736     -0.00000
     12       6.0146     -0.00000
     13       8.4091     -0.00000
     14       8.8658      0.00000
     15      10.5435      0.00000
     16      11.3776      0.00000

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

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5041      1.00000
      2      -8.6241      1.00000
      3      -7.2432      1.00000
      4      -5.3162      1.00000
      5      -2.8817      1.00000
      6      -0.1841      1.00000
      7       3.0099      1.03418
      8       5.8184     -0.00000
      9       6.5842     -0.00000
     10       8.5549     -0.00000
     11       8.6711     -0.00000
     12       9.3143      0.00000
     13       9.4472      0.00000
     14       9.6758      0.00000
     15       9.8803      0.00000
     16      10.6208      0.00000

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

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6231      1.00000
      2      -6.7380      1.00000
      3      -5.3466      1.00000
      4      -3.4135      1.00000
      5      -0.9813      1.00000
      6       1.6102      1.00000
      7       3.5429     -0.03384
      8       4.4629     -0.00000
      9       5.1220     -0.00000
     10       5.8858     -0.00000
     11       6.9367     -0.00000
     12       7.4439     -0.00000
     13       7.8332     -0.00000
     14       8.1425     -0.00000
     15       8.2607     -0.00000
     16       9.2771      0.00000

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

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

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

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

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6231      1.00000
      2      -6.7380      1.00000
      3      -5.3466      1.00000
      4      -3.4135      1.00000
      5      -0.9813      1.00000
      6       1.6102      1.00000
      7       3.5429     -0.03384
      8       4.4629     -0.00000
      9       5.1220     -0.00000
     10       5.8858     -0.00000
     11       6.9366     -0.00000
     12       7.4439     -0.00000
     13       7.8262     -0.00000
     14       8.1441     -0.00000
     15       8.2597     -0.00000
     16       9.6510      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7887      1.00000
      2      -3.9012      1.00000
      3      -2.5124      1.00000
      4      -1.0257      1.00000
      5      -0.7074      1.00000
      6      -0.1308      1.00000
      7       1.2635      1.00000
      8       2.2220      1.00000
      9       3.3314      0.26951
     10       4.4856     -0.00000
     11       5.4260     -0.00000
     12       6.2381     -0.00000
     13       7.0869     -0.00000
     14       7.7515     -0.00000
     15       8.1426     -0.00000
     16       8.5476     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7886      1.00000
      2      -3.9012      1.00000
      3      -2.5123      1.00000
      4      -1.0257      1.00000
      5      -0.7074      1.00000
      6      -0.1307      1.00000
      7       1.2635      1.00000
      8       2.2220      1.00000
      9       3.3315      0.26941
     10       4.4856     -0.00000
     11       5.4261     -0.00000
     12       6.2381     -0.00000
     13       7.0864     -0.00000
     14       7.7497     -0.00000
     15       8.1424     -0.00000
     16       8.5421     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7886      1.00000
      2      -3.9012      1.00000
      3      -2.5123      1.00000
      4      -1.0257      1.00000
      5      -0.7074      1.00000
      6      -0.1307      1.00000
      7       1.2635      1.00000
      8       2.2221      1.00000
      9       3.3315      0.26892
     10       4.4857     -0.00000
     11       5.4261     -0.00000
     12       6.2381     -0.00000
     13       7.0867     -0.00000
     14       7.7498     -0.00000
     15       8.1424     -0.00000
     16       8.5460     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7887      1.00000
      2      -3.9012      1.00000
      3      -2.5123      1.00000
      4      -1.0257      1.00000
      5      -0.7074      1.00000
      6      -0.1308      1.00000
      7       1.2635      1.00000
      8       2.2220      1.00000
      9       3.3314      0.26951
     10       4.4856     -0.00000
     11       5.4261     -0.00000
     12       6.2381     -0.00000
     13       7.0866     -0.00000
     14       7.7497     -0.00000
     15       8.1427     -0.00000
     16       8.5420     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7886      1.00000
      2      -3.9012      1.00000
      3      -2.5123      1.00000
      4      -1.0257      1.00000
      5      -0.7074      1.00000
      6      -0.1307      1.00000
      7       1.2635      1.00000
      8       2.2221      1.00000
      9       3.3315      0.26894
     10       4.4857     -0.00000
     11       5.4261     -0.00000
     12       6.2381     -0.00000
     13       7.0873     -0.00000
     14       7.7502     -0.00000
     15       8.1430     -0.00000
     16       8.5415     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7887      1.00000
      2      -3.9012      1.00000
      3      -2.5124      1.00000
      4      -1.0257      1.00000
      5      -0.7074      1.00000
      6      -0.1307      1.00000
      7       1.2635      1.00000
      8       2.2220      1.00000
      9       3.3315      0.26940
     10       4.4856     -0.00000
     11       5.4261     -0.00000
     12       6.2381     -0.00000
     13       7.0864     -0.00000
     14       7.7502     -0.00000
     15       8.1431     -0.00000
     16       8.5446     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2689      1.00000
      2      -4.3776      1.00000
      3      -2.9806      1.00000
      4      -1.0814      1.00000
      5       1.1312      1.00000
      6       2.0662      1.00000
      7       2.2313      1.00000
      8       2.9337      1.01823
      9       3.4162      0.03789
     10       4.2042     -0.00000
     11       4.4712     -0.00000
     12       4.8141     -0.00000
     13       6.2198     -0.00000
     14       6.8609     -0.00000
     15       7.2566     -0.00000
     16       8.7399      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2689      1.00000
      2      -4.3776      1.00000
      3      -2.9805      1.00000
      4      -1.0813      1.00000
      5       1.1312      1.00000
      6       2.0662      1.00000
      7       2.2313      1.00000
      8       2.9337      1.01823
      9       3.4161      0.03803
     10       4.2041     -0.00000
     11       4.4712     -0.00000
     12       4.8141     -0.00000
     13       6.2210     -0.00000
     14       6.8695     -0.00000
     15       7.2669     -0.00000
     16       8.8149      0.00000

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

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

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

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9847      1.00000
      2      -1.9637      1.00000
      3      -1.1146      1.00000
      4      -1.0836      1.00000
      5       0.0335      1.00000
      6       0.4179      1.00000
      7       1.6826      1.00000
      8       1.9021      1.00000
      9       2.5243      1.00000
     10       2.5466      1.00000
     11       4.1935     -0.00000
     12       5.0702     -0.00000
     13       5.2538     -0.00000
     14       6.1624     -0.00000
     15       7.0587     -0.00000
     16       7.3438     -0.00000
 Fermi energy:         3.2734288060

 spin component 2

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

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

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4433      1.00000
      2      -9.5656      1.00000
      3      -8.1900      1.00000
      4      -6.2696      1.00000
      5      -3.8494      1.00000
      6      -1.1251      1.00000
      7       2.0929      1.00000
      8       5.0615     -0.00000
      9       5.8203     -0.00000
     10       8.3067     -0.00000
     11       8.3663     -0.00000
     12      11.3348      0.00000
     13      11.7962      0.00000
     14      12.3116      0.00000
     15      12.6793      0.00000
     16      13.2165      0.00000

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

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

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

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0340      1.00000
      2      -8.1529      1.00000
      3      -6.7692      1.00000
      4      -4.8392      1.00000
      5      -2.4004      1.00000
      6       0.2791      1.00000
      7       3.4191      0.03219
      8       5.6526     -0.00000
      9       6.5595     -0.00000
     10       6.8399     -0.00000
     11       7.0667     -0.00000
     12       8.0290     -0.00000
     13       9.4177      0.00000
     14       9.5971      0.00000
     15       9.8127      0.00000
     16      11.7103      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6770      1.00000
      2      -5.7911      1.00000
      3      -4.3966      1.00000
      4      -2.4693      1.00000
      5      -0.1405      1.00000
      6       0.8545      1.00000
      7       1.8074      1.00000
      8       2.8258      1.00338
      9       3.3482      0.21285
     10       5.0875     -0.00000
     11       5.8164     -0.00000
     12       7.3215     -0.00000
     13       8.3697     -0.00000
     14       8.9620      0.00000
     15       9.5822      0.00000
     16      10.7194      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6770      1.00000
      2      -5.7910      1.00000
      3      -4.3965      1.00000
      4      -2.4693      1.00000
      5      -0.1405      1.00000
      6       0.8545      1.00000
      7       1.8074      1.00000
      8       2.8258      1.00338
      9       3.3483      0.21261
     10       5.0875     -0.00000
     11       5.8164     -0.00000
     12       7.3215     -0.00000
     13       8.3682     -0.00000
     14       8.9613      0.00000
     15       9.5829      0.00000
     16      10.9941      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6770      1.00000
      2      -5.7911      1.00000
      3      -4.3966      1.00000
      4      -2.4693      1.00000
      5      -0.1405      1.00000
      6       0.8545      1.00000
      7       1.8074      1.00000
      8       2.8259      1.00339
      9       3.3482      0.21287
     10       5.0875     -0.00000
     11       5.8164     -0.00000
     12       7.3215     -0.00000
     13       8.3704     -0.00000
     14       8.9623      0.00000
     15       9.5975      0.00000
     16      10.7744      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3711      1.00000
      2      -3.3474      1.00000
      3      -2.4961      1.00000
      4      -2.4782      1.00000
      5      -1.3365      1.00000
      6      -0.9392      1.00000
      7       0.6637      1.00000
      8       1.4013      1.00000
      9       3.3930      0.08178
     10       3.5353     -0.03462
     11       5.6734     -0.00000
     12       6.0145     -0.00000
     13       8.4093     -0.00000
     14       8.8674      0.00000
     15      10.5654      0.00000
     16      11.3395      0.00000

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

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

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

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5042      1.00000
      2      -8.6242      1.00000
      3      -7.2433      1.00000
      4      -5.3163      1.00000
      5      -2.8817      1.00000
      6      -0.1842      1.00000
      7       3.0099      1.03418
      8       5.8183     -0.00000
      9       6.5841     -0.00000
     10       8.5548     -0.00000
     11       8.6711     -0.00000
     12       9.3142      0.00000
     13       9.4498      0.00000
     14       9.6759      0.00000
     15       9.8890      0.00000
     16      10.8034      0.00000

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

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

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

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

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

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6232      1.00000
      2      -6.7381      1.00000
      3      -5.3468      1.00000
      4      -3.4136      1.00000
      5      -0.9814      1.00000
      6       1.6101      1.00000
      7       3.5428     -0.03385
      8       4.4629     -0.00000
      9       5.1220     -0.00000
     10       5.8856     -0.00000
     11       6.9366     -0.00000
     12       7.4437     -0.00000
     13       7.8272     -0.00000
     14       8.1451     -0.00000
     15       8.2592     -0.00000
     16       9.4250      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6232      1.00000
      2      -6.7381      1.00000
      3      -5.3467      1.00000
      4      -3.4136      1.00000
      5      -0.9814      1.00000
      6       1.6101      1.00000
      7       3.5428     -0.03385
      8       4.4629     -0.00000
      9       5.1220     -0.00000
     10       5.8857     -0.00000
     11       6.9366     -0.00000
     12       7.4438     -0.00000
     13       7.8361     -0.00000
     14       8.1490     -0.00000
     15       8.2641     -0.00000
     16      10.1233      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7888      1.00000
      2      -3.9013      1.00000
      3      -2.5125      1.00000
      4      -1.0258      1.00000
      5      -0.7076      1.00000
      6      -0.1308      1.00000
      7       1.2634      1.00000
      8       2.2219      1.00000
      9       3.3313      0.27005
     10       4.4856     -0.00000
     11       5.4260     -0.00000
     12       6.2381     -0.00000
     13       7.0869     -0.00000
     14       7.7508     -0.00000
     15       8.1429     -0.00000
     16       8.5526     -0.00000

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

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7888      1.00000
      2      -3.9013      1.00000
      3      -2.5125      1.00000
      4      -1.0258      1.00000
      5      -0.7076      1.00000
      6      -0.1308      1.00000
      7       1.2634      1.00000
      8       2.2219      1.00000
      9       3.3313      0.26996
     10       4.4856     -0.00000
     11       5.4260     -0.00000
     12       6.2381     -0.00000
     13       7.0868     -0.00000
     14       7.7549     -0.00000
     15       8.1528     -0.00000
     16       8.6365      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7888      1.00000
      2      -3.9013      1.00000
      3      -2.5125      1.00000
      4      -1.0258      1.00000
      5      -0.7076      1.00000
      6      -0.1308      1.00000
      7       1.2634      1.00000
      8       2.2219      1.00000
      9       3.3313      0.27001
     10       4.4856     -0.00000
     11       5.4260     -0.00000
     12       6.2381     -0.00000
     13       7.0865     -0.00000
     14       7.7496     -0.00000
     15       8.1427     -0.00000
     16       8.5433     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7888      1.00000
      2      -3.9013      1.00000
      3      -2.5125      1.00000
      4      -1.0258      1.00000
      5      -0.7076      1.00000
      6      -0.1308      1.00000
      7       1.2634      1.00000
      8       2.2219      1.00000
      9       3.3313      0.27001
     10       4.4856     -0.00000
     11       5.4260     -0.00000
     12       6.2381     -0.00000
     13       7.0866     -0.00000
     14       7.7497     -0.00000
     15       8.1437     -0.00000
     16       8.5430     -0.00000

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

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

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

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2690      1.00000
      2      -4.3777      1.00000
      3      -2.9807      1.00000
      4      -1.0815      1.00000
      5       1.1311      1.00000
      6       2.0661      1.00000
      7       2.2312      1.00000
      8       2.9336      1.01823
      9       3.4161      0.03790
     10       4.2041     -0.00000
     11       4.4710     -0.00000
     12       4.8139     -0.00000
     13       6.2195     -0.00000
     14       6.8605     -0.00000
     15       7.2554     -0.00000
     16       8.7059     -0.00000

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

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

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9848      1.00000
      2      -1.9638      1.00000
      3      -1.1147      1.00000
      4      -1.0837      1.00000
      5       0.0333      1.00000
      6       0.4178      1.00000
      7       1.6825      1.00000
      8       1.9019      1.00000
      9       2.5243      1.00000
     10       2.5464      1.00000
     11       4.1934     -0.00000
     12       5.0699     -0.00000
     13       5.2538     -0.00000
     14       6.1623     -0.00000
     15       7.0581     -0.00000
     16       7.3440     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.066  13.769  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.769  23.498  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.760  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.760
 pseudopotential strength for first ion, spin component:           2
  8.066  13.769   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.769  23.498   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.760  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.376 -61.627   0.000  -0.111   0.000  -0.000  -0.018  -0.000
-61.627  32.918  -0.000   0.049  -0.000   0.000   0.011   0.000
  0.000  -0.000   2.076   0.000  -0.000  -0.322  -0.000   0.000
 -0.111   0.049   0.000   1.759  -0.000  -0.000  -0.269   0.000
  0.000  -0.000  -0.000  -0.000   2.076   0.000   0.000  -0.322
 -0.000   0.000  -0.322  -0.000   0.000   0.050   0.000  -0.000
 -0.018   0.011  -0.000  -0.269   0.000   0.000   0.041  -0.000
 -0.000   0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.003   0.002  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.002  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     54.0702: real time     54.2748
    FORNL :  cpu time      0.2262: real time      0.2278
    FORCOR:  cpu time      1.2532: real time      1.2560
    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
 -----------------------------------------------------------------------------------------------
   0.909E-04 -.310E-04 0.183E+03   0.505E-13 0.258E-13 -.182E+03   -.947E-04 0.367E-04 -.122E+01
   -.257E-04 0.241E-04 0.915E+02   -.438E-14 0.431E-14 -.913E+02   0.197E-04 -.258E-04 -.866E-01
   -.110E-04 0.276E-04 -.308E-01   -.133E-12 -.821E-13 0.389E-01   0.136E-04 -.301E-04 -.258E-01
   0.390E-04 0.285E-04 -.919E+02   0.140E-12 0.792E-13 0.916E+02   -.450E-04 -.166E-04 0.176E+00
   -.967E-04 0.872E-04 -.182E+03   -.489E-13 -.238E-13 0.181E+03   0.107E-03 -.104E-03 0.116E+01
 -----------------------------------------------------------------------------------------------
   -.212E-05 0.145E-03 -.956E-02   0.439E-14 0.346E-14 0.000E+00   0.545E-06 -.140E-03 0.105E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002      0.000005     -0.157078
      0.00000      0.00000      2.33311        -0.000006     -0.000001      0.117916
      1.42873      0.82488      4.66621         0.000003     -0.000001     -0.015235
      2.85746      1.64976      6.99427        -0.000005      0.000013     -0.072803
      0.00000      0.00000      9.33978         0.000009     -0.000016      0.127200
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000     -0.008485


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82210045 eV

  energy  without entropy=      -13.81986090  energy(sigma->0) =      -13.82135393
 
 d Force = 0.1475033E-02[ 0.130E-02, 0.165E-02]  d Energy = 0.1524942E-02-0.499E-04
 d Force = 0.8734930E+00[ 0.871E+00, 0.876E+00]  d Ewald  = 0.8734938E+00-0.810E-06


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


    POTLOK:  cpu time      1.2538: real time      1.2567


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.104E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.3577
 eigenvalue spectrum of G is  4.3577


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


    WAVPRE:  cpu time      0.0042: real time      0.0603
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0337: real time      0.0339
    POTLOK:  cpu time      1.2541: real time      1.2570
    EDDIAG:  cpu time     77.6748: real time     77.9793
    CHARGE:  cpu time      0.0947: real time      0.0952
 writing wavefunctions
     LOOP+:  cpu time   1004.6199: real time   1008.7475


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


    POTLOK:  cpu time      0.4580: real time      0.4593
    SETDIJ:  cpu time      0.7966: real time      0.7981
    TRIAL :  cpu time     77.4946: real time     77.7949
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0948: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time     78.8486: real time     79.2718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1969408E-01  (-0.1536860E-01)
 number of electron      15.0000000 magnetization      -0.0002384
 augmentation part       -0.0006023 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.32119416
  -Hartree energ DENC   =      -702.09230582
  -exchange      EXHF   =        33.27970190
  -V(xc)+E(xc)   XCENC  =       -83.54138082
  PAW double counting   =     99631.06498579   -99530.10386213
  entropy T*S    EENTRO =        -0.00033465
  eigenvalues    EBANDS =       -33.31180709
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80239815 eV

  energy without entropy =      -13.80206351  energy(sigma->0) =      -13.80228660
  exchange ACFDT corr.  =        -0.00660378  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4583: real time      0.4596
    SETDIJ:  cpu time      0.7962: real time      0.7977
    TRIAL :  cpu time     77.5741: real time     77.8741
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0949: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time     78.9252: real time     79.2285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1053941E-01  (-0.9561200E-02)
 number of electron      15.0000000 magnetization      -0.0002433
 augmentation part       -0.0005541 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.32119416
  -Hartree energ DENC   =      -700.44179636
  -exchange      EXHF   =        33.27110316
  -V(xc)+E(xc)   XCENC  =       -83.54460457
  PAW double counting   =     99598.48416807   -99497.52278369
  entropy T*S    EENTRO =        -0.00028028
  eigenvalues    EBANDS =       -34.96126794
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81293756 eV

  energy without entropy =      -13.81265729  energy(sigma->0) =      -13.81284414
  exchange ACFDT corr.  =        -0.00712012  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4582: real time      0.4595
    SETDIJ:  cpu time      0.7965: real time      0.7981
    TRIAL :  cpu time     77.6709: real time     77.9729
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0950: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time     79.0223: real time     79.3275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6409857E-02  (-0.3971028E-02)
 number of electron      15.0000000 magnetization      -0.0002479
 augmentation part       -0.0005221 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.32119416
  -Hartree energ DENC   =      -699.39739750
  -exchange      EXHF   =        33.26407983
  -V(xc)+E(xc)   XCENC  =       -83.54726569
  PAW double counting   =     99587.36808102   -99486.40656107
  entropy T*S    EENTRO =        -0.00014622
  eigenvalues    EBANDS =       -36.00258213
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81934742 eV

  energy without entropy =      -13.81920120  energy(sigma->0) =      -13.81929868
  exchange ACFDT corr.  =        -0.00672861  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4580
    SETDIJ:  cpu time      0.7968: real time      0.7983
    TRIAL :  cpu time     77.5333: real time     77.8321
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0951: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time     78.8836: real time     79.1856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2371988E-02  (-0.2110614E-02)
 number of electron      15.0000000 magnetization      -0.0002522
 augmentation part       -0.0005094 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.32119416
  -Hartree energ DENC   =      -699.49727336
  -exchange      EXHF   =        33.26245674
  -V(xc)+E(xc)   XCENC  =       -83.54798842
  PAW double counting   =     99603.18736278   -99502.22589304
  entropy T*S    EENTRO =        -0.00005663
  eigenvalues    EBANDS =       -35.90281630
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82171941 eV

  energy without entropy =      -13.82166278  energy(sigma->0) =      -13.82170053
  exchange ACFDT corr.  =        -0.00648267  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4566: real time      0.4580
    SETDIJ:  cpu time      0.7969: real time      0.7984
    TRIAL :  cpu time     77.2075: real time     77.5050
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0944: real time      0.0949
    --------------------------------------------
      LOOP:  cpu time     78.5571: real time     78.8581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1350567E-02  (-0.1159741E-02)
 number of electron      15.0000000 magnetization      -0.0002562
 augmentation part       -0.0005049 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.32119416
  -Hartree energ DENC   =      -699.92002552
  -exchange      EXHF   =        33.26400997
  -V(xc)+E(xc)   XCENC  =       -83.54755747
  PAW double counting   =     99633.61545243   -99532.65423527
  entropy T*S    EENTRO =        -0.00005488
  eigenvalues    EBANDS =       -35.48323589
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82306998 eV

  energy without entropy =      -13.82301510  energy(sigma->0) =      -13.82305168
  exchange ACFDT corr.  =        -0.00638723  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7956: real time      0.7971
    TRIAL :  cpu time     77.9886: real time     78.2911
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0944: real time      0.0950
    --------------------------------------------
      LOOP:  cpu time     79.3375: real time     79.6433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8527960E-03  (-0.7526287E-03)
 number of electron      15.0000000 magnetization      -0.0002602
 augmentation part       -0.0004977 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.32119416
  -Hartree energ DENC   =      -700.05557950
  -exchange      EXHF   =        33.26585483
  -V(xc)+E(xc)   XCENC  =       -83.54698276
  PAW double counting   =     99673.08084526   -99572.11982117
  entropy T*S    EENTRO =        -0.00008587
  eigenvalues    EBANDS =       -35.35076295
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82392277 eV

  energy without entropy =      -13.82383690  energy(sigma->0) =      -13.82389415
  exchange ACFDT corr.  =        -0.00637208  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4581
    SETDIJ:  cpu time      0.7969: real time      0.7985
    TRIAL :  cpu time     77.7438: real time     78.0422
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0948: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time     79.0940: real time     79.3957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4721853E-03  (-0.2959523E-03)
 number of electron      15.0000000 magnetization      -0.0002644
 augmentation part       -0.0004845 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.32119416
  -Hartree energ DENC   =      -699.99651381
  -exchange      EXHF   =        33.26709618
  -V(xc)+E(xc)   XCENC  =       -83.54658065
  PAW double counting   =     99718.71888998   -99617.75809803
  entropy T*S    EENTRO =        -0.00008974
  eigenvalues    EBANDS =       -35.41168115
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82439496 eV

  energy without entropy =      -13.82430522  energy(sigma->0) =      -13.82436504
  exchange ACFDT corr.  =        -0.00639600  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4582
    SETDIJ:  cpu time      0.7952: real time      0.7967
    TRIAL :  cpu time     78.1479: real time     78.4506
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0946: real time      0.0951
    --------------------------------------------
      LOOP:  cpu time     79.4963: real time     79.8024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2118047E-03  (-0.1995416E-03)
 number of electron      15.0000000 magnetization      -0.0002687
 augmentation part       -0.0004663 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.32119416
  -Hartree energ DENC   =      -700.00554828
  -exchange      EXHF   =        33.26789337
  -V(xc)+E(xc)   XCENC  =       -83.54629800
  PAW double counting   =     99765.05551359   -99664.09475410
  entropy T*S    EENTRO =        -0.00006292
  eigenvalues    EBANDS =       -35.40390200
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82460676 eV

  energy without entropy =      -13.82454384  energy(sigma->0) =      -13.82458579
  exchange ACFDT corr.  =        -0.00639795  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7970: real time      0.7985
    TRIAL :  cpu time     78.0632: real time     78.3634
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0947: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time     79.4135: real time     79.7171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1438012E-03  (-0.1276308E-03)
 number of electron      15.0000000 magnetization      -0.0002731
 augmentation part       -0.0004458 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.32119416
  -Hartree energ DENC   =      -700.09585178
  -exchange      EXHF   =        33.26823739
  -V(xc)+E(xc)   XCENC  =       -83.54616272
  PAW double counting   =     99810.02111854   -99709.06033633
  entropy T*S    EENTRO =        -0.00003389
  eigenvalues    EBANDS =       -35.31427113
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82475056 eV

  energy without entropy =      -13.82471668  energy(sigma->0) =      -13.82473927
  exchange ACFDT corr.  =        -0.00637066  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4582: real time      0.4595
    SETDIJ:  cpu time      0.7985: real time      0.8001
    TRIAL :  cpu time     77.7460: real time     78.0448
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0949: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time     79.0994: real time     79.4016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9271899E-04  (-0.6389766E-04)
 number of electron      15.0000000 magnetization      -0.0002775
 augmentation part       -0.0004262 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.32119416
  -Hartree energ DENC   =      -700.13661926
  -exchange      EXHF   =        33.26809572
  -V(xc)+E(xc)   XCENC  =       -83.54620348
  PAW double counting   =     99852.04186876   -99751.08100785
  entropy T*S    EENTRO =        -0.00001740
  eigenvalues    EBANDS =       -35.27352169
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82484328 eV

  energy without entropy =      -13.82482588  energy(sigma->0) =      -13.82483748
  exchange ACFDT corr.  =        -0.00634202  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4580
    SETDIJ:  cpu time      0.7958: real time      0.7973
    TRIAL :  cpu time     77.5792: real time     77.8746
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0949: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time     78.9281: real time     79.2269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4768404E-04  (-0.3811832E-04)
 number of electron      15.0000000 magnetization      -0.0002818
 augmentation part       -0.0004100 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.32119416
  -Hartree energ DENC   =      -700.09075845
  -exchange      EXHF   =        33.26771585
  -V(xc)+E(xc)   XCENC  =       -83.54633580
  PAW double counting   =     99889.81229699   -99788.85144091
  entropy T*S    EENTRO =        -0.00000768
  eigenvalues    EBANDS =       -35.31892966
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82489097 eV

  energy without entropy =      -13.82488328  energy(sigma->0) =      -13.82488840
  exchange ACFDT corr.  =        -0.00632795  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4583
    SETDIJ:  cpu time      0.7971: real time      0.7986
    TRIAL :  cpu time     77.6575: real time     77.9548
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0947: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time     79.0080: real time     79.3087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2655699E-04  (-0.1717492E-04)
 number of electron      15.0000000 magnetization      -0.0002860
 augmentation part       -0.0003973 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.32119416
  -Hartree energ DENC   =      -700.03333423
  -exchange      EXHF   =        33.26745438
  -V(xc)+E(xc)   XCENC  =       -83.54643482
  PAW double counting   =     99922.21472799   -99821.25388839
  entropy T*S    EENTRO =         0.00000375
  eigenvalues    EBANDS =       -35.37601319
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82491752 eV

  energy without entropy =      -13.82492128  energy(sigma->0) =      -13.82491877
  exchange ACFDT corr.  =        -0.00632076  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4581
    SETDIJ:  cpu time      0.7958: real time      0.7973
    TRIAL :  cpu time     77.8308: real time     78.1314
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0953: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time     79.1803: real time     79.4843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1287074E-04  (-0.9802628E-05)
 number of electron      15.0000000 magnetization      -0.0002902
 augmentation part       -0.0003872 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.32119416
  -Hartree energ DENC   =      -700.02389132
  -exchange      EXHF   =        33.26744676
  -V(xc)+E(xc)   XCENC  =       -83.54645024
  PAW double counting   =     99950.12482600   -99849.16397469
  entropy T*S    EENTRO =         0.00001712
  eigenvalues    EBANDS =       -35.38546907
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82493039 eV

  energy without entropy =      -13.82494752  energy(sigma->0) =      -13.82493610
  exchange ACFDT corr.  =        -0.00630994  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4593
    SETDIJ:  cpu time      0.7963: real time      0.7979
    TRIAL :  cpu time     78.0212: real time     78.3226
    CORREC:  cpu time      0.0014: real time      0.0014
    EDDIAG:  cpu time     77.6876: real time     77.9891
    CHARGE:  cpu time      0.0944: real time      0.0949
    --------------------------------------------
      LOOP:  cpu time    157.0595: real time    157.6657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6630345E-05  (-0.4340246E-05)
 number of electron      15.0000000 magnetization      -0.0002944
 augmentation part       -0.0003790 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.32119416
  -Hartree energ DENC   =      -700.04893462
  -exchange      EXHF   =        33.26768296
  -V(xc)+E(xc)   XCENC  =       -83.54641696
  PAW double counting   =     99973.96904137   -99873.00820437
  entropy T*S    EENTRO =         0.00002829
  eigenvalues    EBANDS =       -35.36059657
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82493702 eV

  energy without entropy =      -13.82496531  energy(sigma->0) =      -13.82494645
  exchange ACFDT corr.  =        -0.00629618  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9430


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8830       2 -69.7742       3 -69.8520       4 -69.7814       5 -69.9187
 
 
 
 E-fermi :   3.2703     XC(G=0):  -5.1212     alpha+bet : -8.9779

 Fermi energy:         3.2702573811

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9056      1.00000
      2      -9.9925      1.00000
      3      -8.6382      1.00000
      4      -6.7646      1.00000
      5      -4.3432      1.00000
      6      -1.6002      1.00000
      7       1.6102      1.00000
      8       4.6225     -0.00000
      9       5.4194     -0.00000
     10       7.9296     -0.00000
     11       7.9895     -0.00000
     12      11.8932      0.00000
     13      12.1822      0.00000
     14      16.0620      0.00000
     15      16.2801      0.00000
     16      16.5698      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4362      1.00000
      2      -9.5219      1.00000
      3      -8.1651      1.00000
      4      -6.2882      1.00000
      5      -3.8577      1.00000
      6      -1.1278      1.00000
      7       2.0880      1.00000
      8       5.0304     -0.00000
      9       5.8108     -0.00000
     10       8.2993     -0.00000
     11       8.3533     -0.00000
     12      11.3372      0.00000
     13      11.8313      0.00000
     14      12.2988      0.00000
     15      12.6769      0.00000
     16      13.1827      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4362      1.00000
      2      -9.5219      1.00000
      3      -8.1651      1.00000
      4      -6.2882      1.00000
      5      -3.8577      1.00000
      6      -1.1278      1.00000
      7       2.0880      1.00000
      8       5.0304     -0.00000
      9       5.8108     -0.00000
     10       8.2993     -0.00000
     11       8.3533     -0.00000
     12      11.3373      0.00000
     13      11.8315      0.00000
     14      12.2989      0.00000
     15      12.6776      0.00000
     16      13.1876      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4362      1.00000
      2      -9.5219      1.00000
      3      -8.1651      1.00000
      4      -6.2882      1.00000
      5      -3.8577      1.00000
      6      -1.1278      1.00000
      7       2.0880      1.00000
      8       5.0304     -0.00000
      9       5.8108     -0.00000
     10       8.2993     -0.00000
     11       8.3533     -0.00000
     12      11.3372      0.00000
     13      11.8313      0.00000
     14      12.2982      0.00000
     15      12.6754      0.00000
     16      13.1804      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0269      1.00000
      2      -8.1088      1.00000
      3      -6.7436      1.00000
      4      -4.8587      1.00000
      5      -2.4092      1.00000
      6       0.2761      1.00000
      7       3.4141      0.03355
      8       5.6530     -0.00000
      9       6.5482     -0.00000
     10       6.8716     -0.00000
     11       7.0578     -0.00000
     12       8.0558     -0.00000
     13       9.4054      0.00000
     14       9.5806      0.00000
     15       9.8044      0.00000
     16      11.6081      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0269      1.00000
      2      -8.1088      1.00000
      3      -6.7436      1.00000
      4      -4.8587      1.00000
      5      -2.4092      1.00000
      6       0.2761      1.00000
      7       3.4141      0.03356
      8       5.6530     -0.00000
      9       6.5482     -0.00000
     10       6.8716     -0.00000
     11       7.0578     -0.00000
     12       8.0558     -0.00000
     13       9.4053      0.00000
     14       9.5806      0.00000
     15       9.8044      0.00000
     16      11.5931      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0269      1.00000
      2      -8.1087      1.00000
      3      -6.7436      1.00000
      4      -4.8587      1.00000
      5      -2.4092      1.00000
      6       0.2761      1.00000
      7       3.4141      0.03356
      8       5.6530     -0.00000
      9       6.5482     -0.00000
     10       6.8716     -0.00000
     11       7.0578     -0.00000
     12       8.0558     -0.00000
     13       9.4053      0.00000
     14       9.5806      0.00000
     15       9.8045      0.00000
     16      11.5872      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6700      1.00000
      2      -5.7459      1.00000
      3      -4.3693      1.00000
      4      -2.4898      1.00000
      5      -0.1465      1.00000
      6       0.8638      1.00000
      7       1.8418      1.00000
      8       2.8335      1.00424
      9       3.3741      0.11866
     10       5.0670     -0.00000
     11       5.8093     -0.00000
     12       7.3122     -0.00000
     13       8.3397     -0.00000
     14       8.9521      0.00000
     15       9.5782      0.00000
     16      10.8167      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6700      1.00000
      2      -5.7459      1.00000
      3      -4.3693      1.00000
      4      -2.4898      1.00000
      5      -0.1465      1.00000
      6       0.8638      1.00000
      7       1.8418      1.00000
      8       2.8335      1.00424
      9       3.3741      0.11861
     10       5.0670     -0.00000
     11       5.8093     -0.00000
     12       7.3122     -0.00000
     13       8.3401     -0.00000
     14       8.9522      0.00000
     15       9.5774      0.00000
     16      10.9589      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6700      1.00000
      2      -5.7458      1.00000
      3      -4.3693      1.00000
      4      -2.4898      1.00000
      5      -0.1465      1.00000
      6       0.8639      1.00000
      7       1.8418      1.00000
      8       2.8335      1.00424
      9       3.3742      0.11854
     10       5.0670     -0.00000
     11       5.8093     -0.00000
     12       7.3122     -0.00000
     13       8.3399     -0.00000
     14       8.9519      0.00000
     15       9.5771      0.00000
     16      10.6234      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3640      1.00000
      2      -3.3399      1.00000
      3      -2.4441      1.00000
      4      -2.4379      1.00000
      5      -1.3034      1.00000
      6      -0.9139      1.00000
      7       0.6427      1.00000
      8       1.3777      1.00000
      9       3.3786      0.10576
     10       3.5307     -0.03458
     11       5.6657     -0.00000
     12       6.0120     -0.00000
     13       8.4022     -0.00000
     14       8.8578      0.00000
     15      10.3938      0.00000
     16      10.5922      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3640      1.00000
      2      -3.3399      1.00000
      3      -2.4441      1.00000
      4      -2.4379      1.00000
      5      -1.3034      1.00000
      6      -0.9139      1.00000
      7       0.6427      1.00000
      8       1.3777      1.00000
      9       3.3786      0.10575
     10       3.5308     -0.03458
     11       5.6657     -0.00000
     12       6.0120     -0.00000
     13       8.4022     -0.00000
     14       8.8572      0.00000
     15      10.3050      0.00000
     16      10.4662      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3640      1.00000
      2      -3.3399      1.00000
      3      -2.4441      1.00000
      4      -2.4379      1.00000
      5      -1.3034      1.00000
      6      -0.9139      1.00000
      7       0.6427      1.00000
      8       1.3778      1.00000
      9       3.3787      0.10558
     10       3.5308     -0.03458
     11       5.6657     -0.00000
     12       6.0120     -0.00000
     13       8.4022     -0.00000
     14       8.8573      0.00000
     15      10.5111      0.00000
     16      11.2306      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4971      1.00000
      2      -8.5802      1.00000
      3      -7.2180      1.00000
      4      -5.3355      1.00000
      5      -2.8904      1.00000
      6      -0.1872      1.00000
      7       3.0047      1.03404
      8       5.7912     -0.00000
      9       6.5747     -0.00000
     10       8.5549     -0.00000
     11       8.6720     -0.00000
     12       9.3219      0.00000
     13       9.4667      0.00000
     14       9.6970      0.00000
     15       9.9003      0.00000
     16      10.6111      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4971      1.00000
      2      -8.5802      1.00000
      3      -7.2179      1.00000
      4      -5.3355      1.00000
      5      -2.8904      1.00000
      6      -0.1872      1.00000
      7       3.0047      1.03404
      8       5.7912     -0.00000
      9       6.5747     -0.00000
     10       8.5549     -0.00000
     11       8.6720     -0.00000
     12       9.3218      0.00000
     13       9.4648      0.00000
     14       9.6970      0.00000
     15       9.9006      0.00000
     16      10.6331      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4971      1.00000
      2      -8.5802      1.00000
      3      -7.2180      1.00000
      4      -5.3355      1.00000
      5      -2.8904      1.00000
      6      -0.1872      1.00000
      7       3.0047      1.03404
      8       5.7912     -0.00000
      9       6.5747     -0.00000
     10       8.5550     -0.00000
     11       8.6720     -0.00000
     12       9.3218      0.00000
     13       9.4656      0.00000
     14       9.6976      0.00000
     15       9.9004      0.00000
     16      10.6116      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6162      1.00000
      2      -6.6934      1.00000
      3      -5.3204      1.00000
      4      -3.4339      1.00000
      5      -0.9902      1.00000
      6       1.6080      1.00000
      7       3.5471     -0.03223
      8       4.4962     -0.00000
      9       5.1336     -0.00000
     10       5.9117     -0.00000
     11       6.9367     -0.00000
     12       7.4336     -0.00000
     13       7.8247     -0.00000
     14       8.1481     -0.00000
     15       8.2576     -0.00000
     16       9.2832      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6162      1.00000
      2      -6.6934      1.00000
      3      -5.3204      1.00000
      4      -3.4339      1.00000
      5      -0.9902      1.00000
      6       1.6080      1.00000
      7       3.5471     -0.03223
      8       4.4962     -0.00000
      9       5.1336     -0.00000
     10       5.9117     -0.00000
     11       6.9366     -0.00000
     12       7.4337     -0.00000
     13       7.8240     -0.00000
     14       8.1481     -0.00000
     15       8.2576     -0.00000
     16       9.2825      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6162      1.00000
      2      -6.6934      1.00000
      3      -5.3204      1.00000
      4      -3.4338      1.00000
      5      -0.9902      1.00000
      6       1.6080      1.00000
      7       3.5471     -0.03223
      8       4.4962     -0.00000
      9       5.1336     -0.00000
     10       5.9117     -0.00000
     11       6.9367     -0.00000
     12       7.4337     -0.00000
     13       7.8243     -0.00000
     14       8.1485     -0.00000
     15       8.2576     -0.00000
     16       9.2816      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6162      1.00000
      2      -6.6934      1.00000
      3      -5.3204      1.00000
      4      -3.4339      1.00000
      5      -0.9902      1.00000
      6       1.6080      1.00000
      7       3.5471     -0.03223
      8       4.4962     -0.00000
      9       5.1336     -0.00000
     10       5.9117     -0.00000
     11       6.9367     -0.00000
     12       7.4337     -0.00000
     13       7.8244     -0.00000
     14       8.1490     -0.00000
     15       8.2580     -0.00000
     16      10.0498      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6162      1.00000
      2      -6.6934      1.00000
      3      -5.3204      1.00000
      4      -3.4338      1.00000
      5      -0.9902      1.00000
      6       1.6080      1.00000
      7       3.5471     -0.03223
      8       4.4962     -0.00000
      9       5.1336     -0.00000
     10       5.9117     -0.00000
     11       6.9367     -0.00000
     12       7.4337     -0.00000
     13       7.8236     -0.00000
     14       8.1482     -0.00000
     15       8.2575     -0.00000
     16       9.2853      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6162      1.00000
      2      -6.6934      1.00000
      3      -5.3204      1.00000
      4      -3.4339      1.00000
      5      -0.9902      1.00000
      6       1.6080      1.00000
      7       3.5471     -0.03223
      8       4.4962     -0.00000
      9       5.1336     -0.00000
     10       5.9117     -0.00000
     11       6.9366     -0.00000
     12       7.4337     -0.00000
     13       7.8239     -0.00000
     14       8.1488     -0.00000
     15       8.2575     -0.00000
     16       9.4359      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7818      1.00000
      2      -3.8552      1.00000
      3      -2.4839      1.00000
      4      -1.0178      1.00000
      5      -0.7211      1.00000
      6      -0.0906      1.00000
      7       1.2823      1.00000
      8       2.2203      1.00000
      9       3.3099      0.33222
     10       4.4837     -0.00000
     11       5.4188     -0.00000
     12       6.2442     -0.00000
     13       7.1129     -0.00000
     14       7.7492     -0.00000
     15       8.1499     -0.00000
     16       8.5614     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7818      1.00000
      2      -3.8552      1.00000
      3      -2.4839      1.00000
      4      -1.0178      1.00000
      5      -0.7211      1.00000
      6      -0.0906      1.00000
      7       1.2823      1.00000
      8       2.2203      1.00000
      9       3.3099      0.33217
     10       4.4837     -0.00000
     11       5.4188     -0.00000
     12       6.2442     -0.00000
     13       7.1128     -0.00000
     14       7.7491     -0.00000
     15       8.1498     -0.00000
     16       8.5591     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7817      1.00000
      2      -3.8552      1.00000
      3      -2.4838      1.00000
      4      -1.0178      1.00000
      5      -0.7211      1.00000
      6      -0.0906      1.00000
      7       1.2823      1.00000
      8       2.2203      1.00000
      9       3.3100      0.33196
     10       4.4837     -0.00000
     11       5.4188     -0.00000
     12       6.2442     -0.00000
     13       7.1129     -0.00000
     14       7.7490     -0.00000
     15       8.1499     -0.00000
     16       8.5608     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7818      1.00000
      2      -3.8552      1.00000
      3      -2.4839      1.00000
      4      -1.0178      1.00000
      5      -0.7211      1.00000
      6      -0.0906      1.00000
      7       1.2823      1.00000
      8       2.2203      1.00000
      9       3.3099      0.33224
     10       4.4837     -0.00000
     11       5.4188     -0.00000
     12       6.2442     -0.00000
     13       7.1128     -0.00000
     14       7.7490     -0.00000
     15       8.1499     -0.00000
     16       8.5590     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7817      1.00000
      2      -3.8552      1.00000
      3      -2.4838      1.00000
      4      -1.0178      1.00000
      5      -0.7211      1.00000
      6      -0.0906      1.00000
      7       1.2823      1.00000
      8       2.2203      1.00000
      9       3.3100      0.33195
     10       4.4837     -0.00000
     11       5.4188     -0.00000
     12       6.2442     -0.00000
     13       7.1129     -0.00000
     14       7.7491     -0.00000
     15       8.1500     -0.00000
     16       8.5591     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7818      1.00000
      2      -3.8552      1.00000
      3      -2.4839      1.00000
      4      -1.0178      1.00000
      5      -0.7211      1.00000
      6      -0.0906      1.00000
      7       1.2823      1.00000
      8       2.2203      1.00000
      9       3.3099      0.33218
     10       4.4837     -0.00000
     11       5.4188     -0.00000
     12       6.2442     -0.00000
     13       7.1128     -0.00000
     14       7.7491     -0.00000
     15       8.1499     -0.00000
     16       8.5603     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2621      1.00000
      2      -4.3317      1.00000
      3      -2.9528      1.00000
      4      -1.1013      1.00000
      5       1.1272      1.00000
      6       2.0740      1.00000
      7       2.2428      1.00000
      8       2.9642      1.02640
      9       3.4621     -0.02042
     10       4.2302     -0.00000
     11       4.4793     -0.00000
     12       4.8329     -0.00000
     13       6.2009     -0.00000
     14       6.8447     -0.00000
     15       7.2427     -0.00000
     16       8.7145     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2621      1.00000
      2      -4.3317      1.00000
      3      -2.9528      1.00000
      4      -1.1013      1.00000
      5       1.1272      1.00000
      6       2.0740      1.00000
      7       2.2428      1.00000
      8       2.9642      1.02640
      9       3.4621     -0.02043
     10       4.2302     -0.00000
     11       4.4793     -0.00000
     12       4.8329     -0.00000
     13       6.2010     -0.00000
     14       6.8446     -0.00000
     15       7.2429     -0.00000
     16       8.7624      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2621      1.00000
      2      -4.3317      1.00000
      3      -2.9528      1.00000
      4      -1.1013      1.00000
      5       1.1272      1.00000
      6       2.0740      1.00000
      7       2.2428      1.00000
      8       2.9642      1.02640
      9       3.4621     -0.02042
     10       4.2302     -0.00000
     11       4.4793     -0.00000
     12       4.8329     -0.00000
     13       6.2009     -0.00000
     14       6.8446     -0.00000
     15       7.2426     -0.00000
     16       8.7109     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9786      1.00000
      2      -1.9566      1.00000
      3      -1.0758      1.00000
      4      -1.0294      1.00000
      5       0.0675      1.00000
      6       0.4414      1.00000
      7       1.6898      1.00000
      8       1.8882      1.00000
      9       2.5297      1.00000
     10       2.5665      1.00000
     11       4.2030     -0.00000
     12       5.0582     -0.00000
     13       5.2568     -0.00000
     14       6.1408     -0.00000
     15       7.0506     -0.00000
     16       7.3429     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9786      1.00000
      2      -1.9566      1.00000
      3      -1.0758      1.00000
      4      -1.0294      1.00000
      5       0.0675      1.00000
      6       0.4414      1.00000
      7       1.6898      1.00000
      8       1.8882      1.00000
      9       2.5297      1.00000
     10       2.5665      1.00000
     11       4.2030     -0.00000
     12       5.0581     -0.00000
     13       5.2568     -0.00000
     14       6.1408     -0.00000
     15       7.0507     -0.00000
     16       7.3450     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9786      1.00000
      2      -1.9566      1.00000
      3      -1.0758      1.00000
      4      -1.0294      1.00000
      5       0.0675      1.00000
      6       0.4414      1.00000
      7       1.6898      1.00000
      8       1.8882      1.00000
      9       2.5297      1.00000
     10       2.5665      1.00000
     11       4.2030     -0.00000
     12       5.0582     -0.00000
     13       5.2568     -0.00000
     14       6.1407     -0.00000
     15       7.0507     -0.00000
     16       7.3418     -0.00000
 Fermi energy:         3.2702573811

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9057      1.00000
      2      -9.9926      1.00000
      3      -8.6384      1.00000
      4      -6.7648      1.00000
      5      -4.3433      1.00000
      6      -1.6003      1.00000
      7       1.6102      1.00000
      8       4.6224     -0.00000
      9       5.4194     -0.00000
     10       7.9296     -0.00000
     11       7.9895     -0.00000
     12      11.8932      0.00000
     13      12.1821      0.00000
     14      16.0687      0.00000
     15      16.3830      0.00000
     16      16.7392      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4363      1.00000
      2      -9.5220      1.00000
      3      -8.1652      1.00000
      4      -6.2884      1.00000
      5      -3.8578      1.00000
      6      -1.1279      1.00000
      7       2.0879      1.00000
      8       5.0304     -0.00000
      9       5.8108     -0.00000
     10       8.2992     -0.00000
     11       8.3533     -0.00000
     12      11.3372      0.00000
     13      11.8319      0.00000
     14      12.2985      0.00000
     15      12.6781      0.00000
     16      13.2282      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4363      1.00000
      2      -9.5220      1.00000
      3      -8.1652      1.00000
      4      -6.2884      1.00000
      5      -3.8578      1.00000
      6      -1.1279      1.00000
      7       2.0879      1.00000
      8       5.0304     -0.00000
      9       5.8108     -0.00000
     10       8.2992     -0.00000
     11       8.3533     -0.00000
     12      11.3372      0.00000
     13      11.8313      0.00000
     14      12.2993      0.00000
     15      12.6790      0.00000
     16      13.2090      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4363      1.00000
      2      -9.5220      1.00000
      3      -8.1652      1.00000
      4      -6.2884      1.00000
      5      -3.8578      1.00000
      6      -1.1279      1.00000
      7       2.0879      1.00000
      8       5.0304     -0.00000
      9       5.8108     -0.00000
     10       8.2992     -0.00000
     11       8.3533     -0.00000
     12      11.3372      0.00000
     13      11.8313      0.00000
     14      12.2984      0.00000
     15      12.6756      0.00000
     16      13.1759      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0270      1.00000
      2      -8.1089      1.00000
      3      -6.7437      1.00000
      4      -4.8589      1.00000
      5      -2.4093      1.00000
      6       0.2760      1.00000
      7       3.4140      0.03369
      8       5.6529     -0.00000
      9       6.5481     -0.00000
     10       6.8715     -0.00000
     11       7.0578     -0.00000
     12       8.0557     -0.00000
     13       9.4052      0.00000
     14       9.5805      0.00000
     15       9.8043      0.00000
     16      11.6049      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0270      1.00000
      2      -8.1089      1.00000
      3      -6.7437      1.00000
      4      -4.8589      1.00000
      5      -2.4093      1.00000
      6       0.2760      1.00000
      7       3.4140      0.03368
      8       5.6529     -0.00000
      9       6.5481     -0.00000
     10       6.8715     -0.00000
     11       7.0578     -0.00000
     12       8.0557     -0.00000
     13       9.4052      0.00000
     14       9.5805      0.00000
     15       9.8043      0.00000
     16      11.5837      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0270      1.00000
      2      -8.1089      1.00000
      3      -6.7437      1.00000
      4      -4.8590      1.00000
      5      -2.4093      1.00000
      6       0.2760      1.00000
      7       3.4140      0.03367
      8       5.6529     -0.00000
      9       6.5481     -0.00000
     10       6.8715     -0.00000
     11       7.0578     -0.00000
     12       8.0557     -0.00000
     13       9.4053      0.00000
     14       9.5805      0.00000
     15       9.8043      0.00000
     16      11.7097      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6701      1.00000
      2      -5.7460      1.00000
      3      -4.3695      1.00000
      4      -2.4901      1.00000
      5      -0.1467      1.00000
      6       0.8637      1.00000
      7       1.8417      1.00000
      8       2.8334      1.00423
      9       3.3740      0.11911
     10       5.0667     -0.00000
     11       5.8092     -0.00000
     12       7.3120     -0.00000
     13       8.3398     -0.00000
     14       8.9521      0.00000
     15       9.5774      0.00000
     16      10.6368      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6701      1.00000
      2      -5.7460      1.00000
      3      -4.3695      1.00000
      4      -2.4901      1.00000
      5      -0.1467      1.00000
      6       0.8637      1.00000
      7       1.8417      1.00000
      8       2.8334      1.00423
      9       3.3740      0.11909
     10       5.0667     -0.00000
     11       5.8092     -0.00000
     12       7.3120     -0.00000
     13       8.3397     -0.00000
     14       8.9519      0.00000
     15       9.5778      0.00000
     16      10.9664      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6701      1.00000
      2      -5.7460      1.00000
      3      -4.3695      1.00000
      4      -2.4901      1.00000
      5      -0.1467      1.00000
      6       0.8637      1.00000
      7       1.8417      1.00000
      8       2.8334      1.00423
      9       3.3739      0.11917
     10       5.0667     -0.00000
     11       5.8092     -0.00000
     12       7.3120     -0.00000
     13       8.3399     -0.00000
     14       8.9522      0.00000
     15       9.5775      0.00000
     16      10.6454      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3641      1.00000
      2      -3.3401      1.00000
      3      -2.4442      1.00000
      4      -2.4380      1.00000
      5      -1.3036      1.00000
      6      -0.9141      1.00000
      7       0.6425      1.00000
      8       1.3774      1.00000
      9       3.3784      0.10620
     10       3.5307     -0.03459
     11       5.6656     -0.00000
     12       6.0119     -0.00000
     13       8.4021     -0.00000
     14       8.8582      0.00000
     15      10.5267      0.00000
     16      10.9693      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3641      1.00000
      2      -3.3401      1.00000
      3      -2.4442      1.00000
      4      -2.4380      1.00000
      5      -1.3035      1.00000
      6      -0.9141      1.00000
      7       0.6425      1.00000
      8       1.3774      1.00000
      9       3.3784      0.10623
     10       3.5307     -0.03459
     11       5.6656     -0.00000
     12       6.0119     -0.00000
     13       8.4021     -0.00000
     14       8.8571      0.00000
     15      10.4420      0.00000
     16      10.5566      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3641      1.00000
      2      -3.3401      1.00000
      3      -2.4442      1.00000
      4      -2.4380      1.00000
      5      -1.3036      1.00000
      6      -0.9141      1.00000
      7       0.6425      1.00000
      8       1.3774      1.00000
      9       3.3784      0.10631
     10       3.5306     -0.03459
     11       5.6656     -0.00000
     12       6.0119     -0.00000
     13       8.4021     -0.00000
     14       8.8574      0.00000
     15      10.5432      0.00000
     16      11.4390      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4972      1.00000
      2      -8.5804      1.00000
      3      -7.2181      1.00000
      4      -5.3357      1.00000
      5      -2.8905      1.00000
      6      -0.1873      1.00000
      7       3.0046      1.03403
      8       5.7912     -0.00000
      9       6.5747     -0.00000
     10       8.5549     -0.00000
     11       8.6720     -0.00000
     12       9.3218      0.00000
     13       9.4661      0.00000
     14       9.6969      0.00000
     15       9.9004      0.00000
     16      10.6115      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4972      1.00000
      2      -8.5804      1.00000
      3      -7.2181      1.00000
      4      -5.3357      1.00000
      5      -2.8905      1.00000
      6      -0.1873      1.00000
      7       3.0046      1.03404
      8       5.7912     -0.00000
      9       6.5747     -0.00000
     10       8.5549     -0.00000
     11       8.6721     -0.00000
     12       9.3218      0.00000
     13       9.4647      0.00000
     14       9.6966      0.00000
     15       9.9047      0.00000
     16      10.7392      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4973      1.00000
      2      -8.5804      1.00000
      3      -7.2181      1.00000
      4      -5.3357      1.00000
      5      -2.8905      1.00000
      6      -0.1873      1.00000
      7       3.0046      1.03404
      8       5.7912     -0.00000
      9       6.5747     -0.00000
     10       8.5549     -0.00000
     11       8.6720     -0.00000
     12       9.3218      0.00000
     13       9.4648      0.00000
     14       9.6972      0.00000
     15       9.9003      0.00000
     16      10.6474      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6163      1.00000
      2      -6.6935      1.00000
      3      -5.3205      1.00000
      4      -3.4341      1.00000
      5      -0.9903      1.00000
      6       1.6079      1.00000
      7       3.5470     -0.03225
      8       4.4961     -0.00000
      9       5.1335     -0.00000
     10       5.9115     -0.00000
     11       6.9366     -0.00000
     12       7.4335     -0.00000
     13       7.8244     -0.00000
     14       8.1482     -0.00000
     15       8.2576     -0.00000
     16       9.8061      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6163      1.00000
      2      -6.6935      1.00000
      3      -5.3205      1.00000
      4      -3.4341      1.00000
      5      -0.9903      1.00000
      6       1.6079      1.00000
      7       3.5470     -0.03225
      8       4.4961     -0.00000
      9       5.1335     -0.00000
     10       5.9115     -0.00000
     11       6.9366     -0.00000
     12       7.4334     -0.00000
     13       7.8236     -0.00000
     14       8.1481     -0.00000
     15       8.2581     -0.00000
     16       9.2851      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6163      1.00000
      2      -6.6935      1.00000
      3      -5.3205      1.00000
      4      -3.4341      1.00000
      5      -0.9903      1.00000
      6       1.6079      1.00000
      7       3.5470     -0.03225
      8       4.4961     -0.00000
      9       5.1335     -0.00000
     10       5.9115     -0.00000
     11       6.9366     -0.00000
     12       7.4335     -0.00000
     13       7.8247     -0.00000
     14       8.1481     -0.00000
     15       8.2586     -0.00000
     16       9.7799      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6163      1.00000
      2      -6.6935      1.00000
      3      -5.3205      1.00000
      4      -3.4341      1.00000
      5      -0.9903      1.00000
      6       1.6079      1.00000
      7       3.5470     -0.03225
      8       4.4961     -0.00000
      9       5.1335     -0.00000
     10       5.9115     -0.00000
     11       6.9366     -0.00000
     12       7.4334     -0.00000
     13       7.8241     -0.00000
     14       8.1482     -0.00000
     15       8.2574     -0.00000
     16       9.3535      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6163      1.00000
      2      -6.6935      1.00000
      3      -5.3205      1.00000
      4      -3.4341      1.00000
      5      -0.9903      1.00000
      6       1.6079      1.00000
      7       3.5470     -0.03225
      8       4.4961     -0.00000
      9       5.1335     -0.00000
     10       5.9115     -0.00000
     11       6.9366     -0.00000
     12       7.4334     -0.00000
     13       7.8240     -0.00000
     14       8.1485     -0.00000
     15       8.2574     -0.00000
     16       9.3073      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6163      1.00000
      2      -6.6935      1.00000
      3      -5.3205      1.00000
      4      -3.4341      1.00000
      5      -0.9903      1.00000
      6       1.6079      1.00000
      7       3.5470     -0.03225
      8       4.4961     -0.00000
      9       5.1335     -0.00000
     10       5.9115     -0.00000
     11       6.9366     -0.00000
     12       7.4335     -0.00000
     13       7.8261     -0.00000
     14       8.1496     -0.00000
     15       8.2596     -0.00000
     16       9.9926      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7819      1.00000
      2      -3.8553      1.00000
      3      -2.4840      1.00000
      4      -1.0179      1.00000
      5      -0.7213      1.00000
      6      -0.0908      1.00000
      7       1.2822      1.00000
      8       2.2201      1.00000
      9       3.3096      0.33321
     10       4.4836     -0.00000
     11       5.4187     -0.00000
     12       6.2442     -0.00000
     13       7.1128     -0.00000
     14       7.7491     -0.00000
     15       8.1498     -0.00000
     16       8.5627     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7819      1.00000
      2      -3.8553      1.00000
      3      -2.4840      1.00000
      4      -1.0179      1.00000
      5      -0.7213      1.00000
      6      -0.0908      1.00000
      7       1.2822      1.00000
      8       2.2201      1.00000
      9       3.3096      0.33320
     10       4.4836     -0.00000
     11       5.4187     -0.00000
     12       6.2442     -0.00000
     13       7.1128     -0.00000
     14       7.7489     -0.00000
     15       8.1499     -0.00000
     16       8.5599     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7819      1.00000
      2      -3.8553      1.00000
      3      -2.4840      1.00000
      4      -1.0179      1.00000
      5      -0.7213      1.00000
      6      -0.0908      1.00000
      7       1.2822      1.00000
      8       2.2201      1.00000
      9       3.3096      0.33330
     10       4.4836     -0.00000
     11       5.4187     -0.00000
     12       6.2442     -0.00000
     13       7.1128     -0.00000
     14       7.7495     -0.00000
     15       8.1501     -0.00000
     16       8.5592     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7819      1.00000
      2      -3.8553      1.00000
      3      -2.4840      1.00000
      4      -1.0179      1.00000
      5      -0.7213      1.00000
      6      -0.0908      1.00000
      7       1.2822      1.00000
      8       2.2201      1.00000
      9       3.3096      0.33321
     10       4.4836     -0.00000
     11       5.4187     -0.00000
     12       6.2442     -0.00000
     13       7.1128     -0.00000
     14       7.7489     -0.00000
     15       8.1498     -0.00000
     16       8.5599     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7819      1.00000
      2      -3.8553      1.00000
      3      -2.4840      1.00000
      4      -1.0179      1.00000
      5      -0.7213      1.00000
      6      -0.0908      1.00000
      7       1.2822      1.00000
      8       2.2201      1.00000
      9       3.3096      0.33333
     10       4.4836     -0.00000
     11       5.4187     -0.00000
     12       6.2442     -0.00000
     13       7.1128     -0.00000
     14       7.7489     -0.00000
     15       8.1499     -0.00000
     16       8.5598     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7819      1.00000
      2      -3.8553      1.00000
      3      -2.4840      1.00000
      4      -1.0179      1.00000
      5      -0.7213      1.00000
      6      -0.0908      1.00000
      7       1.2822      1.00000
      8       2.2201      1.00000
      9       3.3096      0.33319
     10       4.4836     -0.00000
     11       5.4187     -0.00000
     12       6.2442     -0.00000
     13       7.1128     -0.00000
     14       7.7490     -0.00000
     15       8.1498     -0.00000
     16       8.5598     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2622      1.00000
      2      -4.3319      1.00000
      3      -2.9530      1.00000
      4      -1.1016      1.00000
      5       1.1271      1.00000
      6       2.0739      1.00000
      7       2.2426      1.00000
      8       2.9641      1.02638
      9       3.4620     -0.02036
     10       4.2301     -0.00000
     11       4.4791     -0.00000
     12       4.8327     -0.00000
     13       6.2007     -0.00000
     14       6.8444     -0.00000
     15       7.2426     -0.00000
     16       8.7010     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2622      1.00000
      2      -4.3319      1.00000
      3      -2.9530      1.00000
      4      -1.1016      1.00000
      5       1.1271      1.00000
      6       2.0739      1.00000
      7       2.2426      1.00000
      8       2.9641      1.02638
      9       3.4620     -0.02037
     10       4.2301     -0.00000
     11       4.4791     -0.00000
     12       4.8327     -0.00000
     13       6.2007     -0.00000
     14       6.8444     -0.00000
     15       7.2425     -0.00000
     16       8.7003     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2622      1.00000
      2      -4.3319      1.00000
      3      -2.9530      1.00000
      4      -1.1016      1.00000
      5       1.1271      1.00000
      6       2.0739      1.00000
      7       2.2426      1.00000
      8       2.9641      1.02638
      9       3.4620     -0.02037
     10       4.2301     -0.00000
     11       4.4791     -0.00000
     12       4.8327     -0.00000
     13       6.2007     -0.00000
     14       6.8444     -0.00000
     15       7.2424     -0.00000
     16       8.6903     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9787      1.00000
      2      -1.9567      1.00000
      3      -1.0759      1.00000
      4      -1.0296      1.00000
      5       0.0674      1.00000
      6       0.4412      1.00000
      7       1.6897      1.00000
      8       1.8880      1.00000
      9       2.5295      1.00000
     10       2.5663      1.00000
     11       4.2029     -0.00000
     12       5.0580     -0.00000
     13       5.2567     -0.00000
     14       6.1405     -0.00000
     15       7.0505     -0.00000
     16       7.3432     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9787      1.00000
      2      -1.9567      1.00000
      3      -1.0759      1.00000
      4      -1.0296      1.00000
      5       0.0674      1.00000
      6       0.4412      1.00000
      7       1.6897      1.00000
      8       1.8880      1.00000
      9       2.5295      1.00000
     10       2.5663      1.00000
     11       4.2029     -0.00000
     12       5.0580     -0.00000
     13       5.2567     -0.00000
     14       6.1405     -0.00000
     15       7.0504     -0.00000
     16       7.3419     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9787      1.00000
      2      -1.9567      1.00000
      3      -1.0759      1.00000
      4      -1.0296      1.00000
      5       0.0674      1.00000
      6       0.4412      1.00000
      7       1.6897      1.00000
      8       1.8880      1.00000
      9       2.5295      1.00000
     10       2.5663      1.00000
     11       4.2029     -0.00000
     12       5.0580     -0.00000
     13       5.2567     -0.00000
     14       6.1405     -0.00000
     15       7.0504     -0.00000
     16       7.3418     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.065  13.768  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.768  23.497  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.065  13.768   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.768  23.497   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.416 -61.649   0.000  -0.133   0.000  -0.000  -0.015  -0.000
-61.649  32.930  -0.000   0.061  -0.000   0.000   0.009   0.000
  0.000  -0.000   2.078  -0.000  -0.000  -0.322   0.000   0.000
 -0.133   0.061  -0.000   1.756  -0.000   0.000  -0.269   0.000
  0.000  -0.000  -0.000  -0.000   2.078   0.000   0.000  -0.322
 -0.000   0.000  -0.322   0.000   0.000   0.050  -0.000  -0.000
 -0.015   0.009   0.000  -0.269   0.000  -0.000   0.041  -0.000
 -0.000   0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.003   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.002  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     54.7902: real time     54.9938
    FORNL :  cpu time      0.2273: real time      0.2289
    FORCOR:  cpu time      1.2541: real time      1.2570
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.100E-04 0.944E-06 0.183E+03   0.505E-13 0.258E-13 -.182E+03   -.114E-04 0.176E-05 -.120E+01
   0.198E-04 0.954E-05 0.914E+02   -.468E-14 0.396E-14 -.912E+02   -.220E-04 -.110E-04 -.124E+00
   -.582E-05 0.167E-04 -.149E+00   -.139E-12 -.857E-13 0.211E+00   0.819E-05 -.175E-04 -.109E+00
   0.158E-04 0.240E-04 -.930E+02   0.140E-12 0.840E-13 0.925E+02   -.140E-04 -.964E-05 0.500E+00
   0.107E-05 -.158E-04 -.181E+03   -.427E-13 -.247E-13 0.180E+03   -.863E-05 0.690E-05 0.922E+00
 -----------------------------------------------------------------------------------------------
   0.432E-04 0.369E-04 0.275E-02   0.439E-14 0.346E-14 0.284E-13   -.478E-04 -.295E-04 -.622E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000002     -0.164915
      0.00000      0.00000      2.33311        -0.000000     -0.000003      0.134508
      1.42873      0.82488      4.66621         0.000004     -0.000002     -0.043976
      2.85746      1.64976      6.97897         0.000003      0.000014      0.028296
      0.00000      0.00000      9.36652        -0.000007     -0.000011      0.046088
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006      0.000007     -0.003435


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82493702 eV

  energy  without entropy=      -13.82496531  energy(sigma->0) =      -13.82494645
 
 d Force = 0.2657498E-02[ 0.799E-03, 0.452E-02]  d Energy = 0.2836571E-02-0.179E-03
 d Force = 0.3422728E+01[ 0.340E+01, 0.345E+01]  d Ewald  = 0.3422757E+01-0.290E-04


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


    POTLOK:  cpu time      1.2533: real time      1.2562


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.141E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.5853
 eigenvalue spectrum of G is  4.5853


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


    WAVPRE:  cpu time      0.0040: real time      0.0547
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0339: real time      0.0340
    POTLOK:  cpu time      1.2528: real time      1.2558
    EDDIAG:  cpu time     77.6532: real time     77.9489
    CHARGE:  cpu time      0.0947: real time      0.0951
 writing wavefunctions
     LOOP+:  cpu time   1321.7291: real time   1327.1805


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


    POTLOK:  cpu time      0.4581: real time      0.4594
    SETDIJ:  cpu time      0.7943: real time      0.7957
    TRIAL :  cpu time     77.6267: real time     77.9271
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0950: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time     78.9787: real time     79.3455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2126927E-04  (-0.1114852E-03)
 number of electron      15.0000000 magnetization      -0.0003216
 augmentation part       -0.0003985 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.63059564
  -Hartree energ DENC   =      -699.48707833
  -exchange      EXHF   =        33.26485980
  -V(xc)+E(xc)   XCENC  =       -83.54740231
  PAW double counting   =     99981.97377963   -99881.01268699
  entropy T*S    EENTRO =         0.00010425
  eigenvalues    EBANDS =       -35.22846145
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82490912 eV

  energy without entropy =      -13.82501337  energy(sigma->0) =      -13.82494387
  exchange ACFDT corr.  =        -0.00624759  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4580
    SETDIJ:  cpu time      0.7964: real time      0.7979
    TRIAL :  cpu time     77.6557: real time     77.9590
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0949: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time     79.0055: real time     79.3122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9204152E-04  (-0.9422555E-04)
 number of electron      15.0000000 magnetization      -0.0003248
 augmentation part       -0.0003939 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.63059564
  -Hartree energ DENC   =      -699.42287934
  -exchange      EXHF   =        33.26425610
  -V(xc)+E(xc)   XCENC  =       -83.54761623
  PAW double counting   =     99987.51601695   -99886.55491027
  entropy T*S    EENTRO =         0.00010903
  eigenvalues    EBANDS =       -35.29195251
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82500117 eV

  energy without entropy =      -13.82511020  energy(sigma->0) =      -13.82503751
  exchange ACFDT corr.  =        -0.00625453  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4581
    SETDIJ:  cpu time      0.7964: real time      0.7979
    TRIAL :  cpu time     77.7290: real time     78.0320
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0958: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time     79.0798: real time     79.3862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6950335E-04  (-0.4586800E-04)
 number of electron      15.0000000 magnetization      -0.0003285
 augmentation part       -0.0003905 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.63059564
  -Hartree energ DENC   =      -699.36768320
  -exchange      EXHF   =        33.26365803
  -V(xc)+E(xc)   XCENC  =       -83.54783024
  PAW double counting   =     99997.09953328   -99896.13847599
  entropy T*S    EENTRO =         0.00011217
  eigenvalues    EBANDS =       -35.34636145
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82507067 eV

  energy without entropy =      -13.82518284  energy(sigma->0) =      -13.82510806
  exchange ACFDT corr.  =        -0.00624863  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4582: real time      0.4595
    SETDIJ:  cpu time      0.7962: real time      0.7978
    TRIAL :  cpu time     77.6712: real time     77.9714
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0951: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time     79.0225: real time     79.3261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3308522E-04  (-0.2410565E-04)
 number of electron      15.0000000 magnetization      -0.0003326
 augmentation part       -0.0003876 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.63059564
  -Hartree energ DENC   =      -699.35200054
  -exchange      EXHF   =        33.26338925
  -V(xc)+E(xc)   XCENC  =       -83.54793265
  PAW double counting   =    100008.62424025   -99907.66322506
  entropy T*S    EENTRO =         0.00011199
  eigenvalues    EBANDS =       -35.36166705
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82510375 eV

  energy without entropy =      -13.82521574  energy(sigma->0) =      -13.82514108
  exchange ACFDT corr.  =        -0.00624350  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4580
    SETDIJ:  cpu time      0.7949: real time      0.7964
    TRIAL :  cpu time     77.9955: real time     78.2912
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0952: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time     79.3440: real time     79.6430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1816894E-04  (-0.1364829E-04)
 number of electron      15.0000000 magnetization      -0.0003370
 augmentation part       -0.0003839 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.63059564
  -Hartree energ DENC   =      -699.36199667
  -exchange      EXHF   =        33.26340525
  -V(xc)+E(xc)   XCENC  =       -83.54793341
  PAW double counting   =    100021.25839630   -99920.29736935
  entropy T*S    EENTRO =         0.00010924
  eigenvalues    EBANDS =       -35.35171591
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82512192 eV

  energy without entropy =      -13.82523116  energy(sigma->0) =      -13.82515834
  exchange ACFDT corr.  =        -0.00623895  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4580
    SETDIJ:  cpu time      0.7954: real time      0.7971
    TRIAL :  cpu time     78.1016: real time     78.3971
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0950: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time     79.4504: real time     79.7495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1016116E-04  (-0.6718656E-05)
 number of electron      15.0000000 magnetization      -0.0003415
 augmentation part       -0.0003796 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.63059564
  -Hartree energ DENC   =      -699.37597036
  -exchange      EXHF   =        33.26353731
  -V(xc)+E(xc)   XCENC  =       -83.54788976
  PAW double counting   =    100034.90335214   -99933.94235566
  entropy T*S    EENTRO =         0.00010614
  eigenvalues    EBANDS =       -35.33789487
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82513208 eV

  energy without entropy =      -13.82523822  energy(sigma->0) =      -13.82516746
  exchange ACFDT corr.  =        -0.00624037  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4582: real time      0.4596
    SETDIJ:  cpu time      0.7958: real time      0.7975
    TRIAL :  cpu time     78.1769: real time     78.4769
    CORREC:  cpu time      0.0014: real time      0.0014
    EDDIAG:  cpu time     77.9016: real time     78.2012
    CHARGE:  cpu time      0.0946: real time      0.0951
    --------------------------------------------
      LOOP:  cpu time    157.4291: real time    158.0323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4964192E-05  (-0.3563242E-05)
 number of electron      15.0000000 magnetization      -0.0003462
 augmentation part       -0.0003752 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.63059564
  -Hartree energ DENC   =      -699.38484049
  -exchange      EXHF   =        33.26373002
  -V(xc)+E(xc)   XCENC  =       -83.54784590
  PAW double counting   =    100047.85682108   -99946.89584289
  entropy T*S    EENTRO =         0.00010427
  eigenvalues    EBANDS =       -35.32917640
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82513705 eV

  energy without entropy =      -13.82524132  energy(sigma->0) =      -13.82517181
  exchange ACFDT corr.  =        -0.00624255  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9621


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8849       2 -69.7740       3 -69.8514       4 -69.7770       5 -69.9170
 
 
 
 E-fermi :   3.2702     XC(G=0):  -5.1217     alpha+bet : -8.9779

 Fermi energy:         3.2702323150

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9019      1.00000
      2      -9.9884      1.00000
      3      -8.6357      1.00000
      4      -6.7644      1.00000
      5      -4.3444      1.00000
      6      -1.6000      1.00000
      7       1.6082      1.00000
      8       4.6193     -0.00000
      9       5.4178     -0.00000
     10       7.9282     -0.00000
     11       7.9880     -0.00000
     12      11.8928      0.00000
     13      12.1804      0.00000
     14      16.0636      0.00000
     15      16.2590      0.00000
     16      16.5070      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4325      1.00000
      2      -9.5178      1.00000
      3      -8.1625      1.00000
      4      -6.2880      1.00000
      5      -3.8589      1.00000
      6      -1.1277      1.00000
      7       2.0859      1.00000
      8       5.0273     -0.00000
      9       5.8092     -0.00000
     10       8.2979     -0.00000
     11       8.3518     -0.00000
     12      11.3403      0.00000
     13      11.8343      0.00000
     14      12.2977      0.00000
     15      12.6762      0.00000
     16      13.1836      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4325      1.00000
      2      -9.5178      1.00000
      3      -8.1625      1.00000
      4      -6.2880      1.00000
      5      -3.8589      1.00000
      6      -1.1277      1.00000
      7       2.0859      1.00000
      8       5.0273     -0.00000
      9       5.8092     -0.00000
     10       8.2979     -0.00000
     11       8.3518     -0.00000
     12      11.3403      0.00000
     13      11.8344      0.00000
     14      12.2978      0.00000
     15      12.6767      0.00000
     16      13.1877      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4325      1.00000
      2      -9.5178      1.00000
      3      -8.1625      1.00000
      4      -6.2880      1.00000
      5      -3.8589      1.00000
      6      -1.1277      1.00000
      7       2.0859      1.00000
      8       5.0273     -0.00000
      9       5.8092     -0.00000
     10       8.2979     -0.00000
     11       8.3518     -0.00000
     12      11.3403      0.00000
     13      11.8343      0.00000
     14      12.2973      0.00000
     15      12.6752      0.00000
     16      13.1816      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0232      1.00000
      2      -8.1046      1.00000
      3      -6.7410      1.00000
      4      -4.8585      1.00000
      5      -2.4104      1.00000
      6       0.2762      1.00000
      7       3.4123      0.03584
      8       5.6543     -0.00000
      9       6.5475     -0.00000
     10       6.8748     -0.00000
     11       7.0566     -0.00000
     12       8.0585     -0.00000
     13       9.4044      0.00000
     14       9.5795      0.00000
     15       9.8040      0.00000
     16      11.6059      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0232      1.00000
      2      -8.1046      1.00000
      3      -6.7410      1.00000
      4      -4.8585      1.00000
      5      -2.4104      1.00000
      6       0.2762      1.00000
      7       3.4123      0.03584
      8       5.6543     -0.00000
      9       6.5475     -0.00000
     10       6.8748     -0.00000
     11       7.0566     -0.00000
     12       8.0585     -0.00000
     13       9.4044      0.00000
     14       9.5795      0.00000
     15       9.8040      0.00000
     16      11.5917      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0232      1.00000
      2      -8.1046      1.00000
      3      -6.7410      1.00000
      4      -4.8585      1.00000
      5      -2.4104      1.00000
      6       0.2762      1.00000
      7       3.4123      0.03584
      8       5.6543     -0.00000
      9       6.5475     -0.00000
     10       6.8748     -0.00000
     11       7.0566     -0.00000
     12       8.0585     -0.00000
     13       9.4044      0.00000
     14       9.5795      0.00000
     15       9.8040      0.00000
     16      11.5855      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6662      1.00000
      2      -5.7416      1.00000
      3      -4.3666      1.00000
      4      -2.4895      1.00000
      5      -0.1472      1.00000
      6       0.8673      1.00000
      7       1.8450      1.00000
      8       2.8343      1.00431
      9       3.3769      0.11125
     10       5.0673     -0.00000
     11       5.8072     -0.00000
     12       7.3111     -0.00000
     13       8.3368     -0.00000
     14       8.9505      0.00000
     15       9.5779      0.00000
     16      10.7723      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6662      1.00000
      2      -5.7416      1.00000
      3      -4.3665      1.00000
      4      -2.4895      1.00000
      5      -0.1472      1.00000
      6       0.8674      1.00000
      7       1.8450      1.00000
      8       2.8343      1.00431
      9       3.3769      0.11123
     10       5.0673     -0.00000
     11       5.8072     -0.00000
     12       7.3111     -0.00000
     13       8.3369     -0.00000
     14       8.9505      0.00000
     15       9.5774      0.00000
     16      10.9308      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6662      1.00000
      2      -5.7416      1.00000
      3      -4.3665      1.00000
      4      -2.4895      1.00000
      5      -0.1472      1.00000
      6       0.8674      1.00000
      7       1.8450      1.00000
      8       2.8343      1.00431
      9       3.3770      0.11119
     10       5.0674     -0.00000
     11       5.8072     -0.00000
     12       7.3111     -0.00000
     13       8.3368     -0.00000
     14       8.9504      0.00000
     15       9.5773      0.00000
     16      10.6163      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3605      1.00000
      2      -3.3360      1.00000
      3      -2.4397      1.00000
      4      -2.4336      1.00000
      5      -1.3000      1.00000
      6      -0.9113      1.00000
      7       0.6430      1.00000
      8       1.3777      1.00000
      9       3.3770      0.11083
     10       3.5299     -0.03466
     11       5.6657     -0.00000
     12       6.0121     -0.00000
     13       8.4001     -0.00000
     14       8.8561      0.00000
     15      10.3356      0.00000
     16      10.5869      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3605      1.00000
      2      -3.3360      1.00000
      3      -2.4397      1.00000
      4      -2.4336      1.00000
      5      -1.3000      1.00000
      6      -0.9112      1.00000
      7       0.6430      1.00000
      8       1.3777      1.00000
      9       3.3770      0.11083
     10       3.5299     -0.03466
     11       5.6657     -0.00000
     12       6.0121     -0.00000
     13       8.4000     -0.00000
     14       8.8558      0.00000
     15      10.2328      0.00000
     16      10.5237      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3605      1.00000
      2      -3.3360      1.00000
      3      -2.4397      1.00000
      4      -2.4336      1.00000
      5      -1.3000      1.00000
      6      -0.9112      1.00000
      7       0.6430      1.00000
      8       1.3777      1.00000
      9       3.3770      0.11074
     10       3.5299     -0.03466
     11       5.6657     -0.00000
     12       6.0121     -0.00000
     13       8.4001     -0.00000
     14       8.8559      0.00000
     15      10.5048      0.00000
     16      11.0970      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4934      1.00000
      2      -8.5761      1.00000
      3      -7.2154      1.00000
      4      -5.3353      1.00000
      5      -2.8917      1.00000
      6      -0.1870      1.00000
      7       3.0027      1.03384
      8       5.7885     -0.00000
      9       6.5731     -0.00000
     10       8.5563     -0.00000
     11       8.6736     -0.00000
     12       9.3235      0.00000
     13       9.4670      0.00000
     14       9.6995      0.00000
     15       9.9025      0.00000
     16      10.6142      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4934      1.00000
      2      -8.5761      1.00000
      3      -7.2154      1.00000
      4      -5.3353      1.00000
      5      -2.8917      1.00000
      6      -0.1870      1.00000
      7       3.0027      1.03384
      8       5.7885     -0.00000
      9       6.5731     -0.00000
     10       8.5563     -0.00000
     11       8.6736     -0.00000
     12       9.3235      0.00000
     13       9.4659      0.00000
     14       9.6995      0.00000
     15       9.9027      0.00000
     16      10.6320      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4934      1.00000
      2      -8.5761      1.00000
      3      -7.2154      1.00000
      4      -5.3353      1.00000
      5      -2.8917      1.00000
      6      -0.1870      1.00000
      7       3.0027      1.03384
      8       5.7885     -0.00000
      9       6.5731     -0.00000
     10       8.5563     -0.00000
     11       8.6736     -0.00000
     12       9.3235      0.00000
     13       9.4664      0.00000
     14       9.6997      0.00000
     15       9.9026      0.00000
     16      10.6146      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6125      1.00000
      2      -6.6892      1.00000
      3      -5.3177      1.00000
      4      -3.4336      1.00000
      5      -0.9914      1.00000
      6       1.6084      1.00000
      7       3.5500     -0.03175
      8       4.4990     -0.00000
      9       5.1338     -0.00000
     10       5.9145     -0.00000
     11       6.9382     -0.00000
     12       7.4345     -0.00000
     13       7.8241     -0.00000
     14       8.1489     -0.00000
     15       8.2572     -0.00000
     16       9.2835      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6125      1.00000
      2      -6.6892      1.00000
      3      -5.3177      1.00000
      4      -3.4336      1.00000
      5      -0.9914      1.00000
      6       1.6084      1.00000
      7       3.5500     -0.03175
      8       4.4990     -0.00000
      9       5.1338     -0.00000
     10       5.9145     -0.00000
     11       6.9382     -0.00000
     12       7.4345     -0.00000
     13       7.8238     -0.00000
     14       8.1489     -0.00000
     15       8.2573     -0.00000
     16       9.2829      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6125      1.00000
      2      -6.6892      1.00000
      3      -5.3177      1.00000
      4      -3.4336      1.00000
      5      -0.9914      1.00000
      6       1.6084      1.00000
      7       3.5500     -0.03175
      8       4.4990     -0.00000
      9       5.1338     -0.00000
     10       5.9145     -0.00000
     11       6.9382     -0.00000
     12       7.4345     -0.00000
     13       7.8240     -0.00000
     14       8.1491     -0.00000
     15       8.2573     -0.00000
     16       9.2822      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6125      1.00000
      2      -6.6892      1.00000
      3      -5.3177      1.00000
      4      -3.4336      1.00000
      5      -0.9914      1.00000
      6       1.6084      1.00000
      7       3.5500     -0.03175
      8       4.4990     -0.00000
      9       5.1338     -0.00000
     10       5.9145     -0.00000
     11       6.9382     -0.00000
     12       7.4345     -0.00000
     13       7.8240     -0.00000
     14       8.1494     -0.00000
     15       8.2575     -0.00000
     16      10.0269      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6125      1.00000
      2      -6.6892      1.00000
      3      -5.3177      1.00000
      4      -3.4336      1.00000
      5      -0.9914      1.00000
      6       1.6084      1.00000
      7       3.5500     -0.03175
      8       4.4990     -0.00000
      9       5.1338     -0.00000
     10       5.9145     -0.00000
     11       6.9382     -0.00000
     12       7.4345     -0.00000
     13       7.8236     -0.00000
     14       8.1489     -0.00000
     15       8.2572     -0.00000
     16       9.2847      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6125      1.00000
      2      -6.6892      1.00000
      3      -5.3177      1.00000
      4      -3.4336      1.00000
      5      -0.9914      1.00000
      6       1.6084      1.00000
      7       3.5500     -0.03175
      8       4.4990     -0.00000
      9       5.1338     -0.00000
     10       5.9145     -0.00000
     11       6.9382     -0.00000
     12       7.4345     -0.00000
     13       7.8237     -0.00000
     14       8.1492     -0.00000
     15       8.2572     -0.00000
     16       9.3617      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7780      1.00000
      2      -3.8509      1.00000
      3      -2.4810      1.00000
      4      -1.0141      1.00000
      5      -0.7200      1.00000
      6      -0.0868      1.00000
      7       1.2843      1.00000
      8       2.2199      1.00000
      9       3.3102      0.33361
     10       4.4841     -0.00000
     11       5.4186     -0.00000
     12       6.2466     -0.00000
     13       7.1149     -0.00000
     14       7.7484     -0.00000
     15       8.1500     -0.00000
     16       8.5625     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7780      1.00000
      2      -3.8509      1.00000
      3      -2.4810      1.00000
      4      -1.0141      1.00000
      5      -0.7200      1.00000
      6      -0.0868      1.00000
      7       1.2843      1.00000
      8       2.2199      1.00000
      9       3.3102      0.33359
     10       4.4841     -0.00000
     11       5.4187     -0.00000
     12       6.2466     -0.00000
     13       7.1149     -0.00000
     14       7.7483     -0.00000
     15       8.1500     -0.00000
     16       8.5612     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7780      1.00000
      2      -3.8509      1.00000
      3      -2.4810      1.00000
      4      -1.0141      1.00000
      5      -0.7200      1.00000
      6      -0.0868      1.00000
      7       1.2843      1.00000
      8       2.2199      1.00000
      9       3.3102      0.33348
     10       4.4841     -0.00000
     11       5.4187     -0.00000
     12       6.2466     -0.00000
     13       7.1149     -0.00000
     14       7.7483     -0.00000
     15       8.1500     -0.00000
     16       8.5622     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7780      1.00000
      2      -3.8509      1.00000
      3      -2.4810      1.00000
      4      -1.0141      1.00000
      5      -0.7200      1.00000
      6      -0.0868      1.00000
      7       1.2843      1.00000
      8       2.2199      1.00000
      9       3.3102      0.33362
     10       4.4841     -0.00000
     11       5.4187     -0.00000
     12       6.2466     -0.00000
     13       7.1149     -0.00000
     14       7.7483     -0.00000
     15       8.1500     -0.00000
     16       8.5611     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7780      1.00000
      2      -3.8509      1.00000
      3      -2.4810      1.00000
      4      -1.0141      1.00000
      5      -0.7200      1.00000
      6      -0.0868      1.00000
      7       1.2843      1.00000
      8       2.2199      1.00000
      9       3.3102      0.33348
     10       4.4841     -0.00000
     11       5.4187     -0.00000
     12       6.2466     -0.00000
     13       7.1149     -0.00000
     14       7.7483     -0.00000
     15       8.1501     -0.00000
     16       8.5611     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7780      1.00000
      2      -3.8509      1.00000
      3      -2.4810      1.00000
      4      -1.0141      1.00000
      5      -0.7200      1.00000
      6      -0.0868      1.00000
      7       1.2843      1.00000
      8       2.2199      1.00000
      9       3.3102      0.33359
     10       4.4841     -0.00000
     11       5.4186     -0.00000
     12       6.2466     -0.00000
     13       7.1149     -0.00000
     14       7.7483     -0.00000
     15       8.1501     -0.00000
     16       8.5619     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2584      1.00000
      2      -4.3275      1.00000
      3      -2.9500      1.00000
      4      -1.1010      1.00000
      5       1.1270      1.00000
      6       2.0775      1.00000
      7       2.2465      1.00000
      8       2.9678      1.02715
      9       3.4654     -0.02258
     10       4.2326     -0.00000
     11       4.4808     -0.00000
     12       4.8350     -0.00000
     13       6.2011     -0.00000
     14       6.8447     -0.00000
     15       7.2403     -0.00000
     16       8.7103     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2584      1.00000
      2      -4.3275      1.00000
      3      -2.9500      1.00000
      4      -1.1010      1.00000
      5       1.1270      1.00000
      6       2.0775      1.00000
      7       2.2465      1.00000
      8       2.9678      1.02716
      9       3.4654     -0.02258
     10       4.2326     -0.00000
     11       4.4808     -0.00000
     12       4.8350     -0.00000
     13       6.2011     -0.00000
     14       6.8447     -0.00000
     15       7.2404     -0.00000
     16       8.7497      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2584      1.00000
      2      -4.3275      1.00000
      3      -2.9500      1.00000
      4      -1.1010      1.00000
      5       1.1270      1.00000
      6       2.0775      1.00000
      7       2.2465      1.00000
      8       2.9678      1.02715
      9       3.4654     -0.02258
     10       4.2326     -0.00000
     11       4.4808     -0.00000
     12       4.8350     -0.00000
     13       6.2011     -0.00000
     14       6.8447     -0.00000
     15       7.2403     -0.00000
     16       8.7065     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9750      1.00000
      2      -1.9526      1.00000
      3      -1.0715      1.00000
      4      -1.0250      1.00000
      5       0.0710      1.00000
      6       0.4440      1.00000
      7       1.6934      1.00000
      8       1.8891      1.00000
      9       2.5299      1.00000
     10       2.5704      1.00000
     11       4.2042     -0.00000
     12       5.0568     -0.00000
     13       5.2565     -0.00000
     14       6.1408     -0.00000
     15       7.0504     -0.00000
     16       7.3425     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9750      1.00000
      2      -1.9526      1.00000
      3      -1.0715      1.00000
      4      -1.0250      1.00000
      5       0.0710      1.00000
      6       0.4440      1.00000
      7       1.6934      1.00000
      8       1.8891      1.00000
      9       2.5299      1.00000
     10       2.5704      1.00000
     11       4.2042     -0.00000
     12       5.0568     -0.00000
     13       5.2565     -0.00000
     14       6.1408     -0.00000
     15       7.0505     -0.00000
     16       7.3436     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9750      1.00000
      2      -1.9526      1.00000
      3      -1.0715      1.00000
      4      -1.0250      1.00000
      5       0.0710      1.00000
      6       0.4440      1.00000
      7       1.6934      1.00000
      8       1.8891      1.00000
      9       2.5299      1.00000
     10       2.5704      1.00000
     11       4.2042     -0.00000
     12       5.0568     -0.00000
     13       5.2565     -0.00000
     14       6.1408     -0.00000
     15       7.0505     -0.00000
     16       7.3419     -0.00000
 Fermi energy:         3.2702323150

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9021      1.00000
      2      -9.9885      1.00000
      3      -8.6358      1.00000
      4      -6.7647      1.00000
      5      -4.3446      1.00000
      6      -1.6002      1.00000
      7       1.6081      1.00000
      8       4.6192     -0.00000
      9       5.4178     -0.00000
     10       7.9281     -0.00000
     11       7.9879     -0.00000
     12      11.8927      0.00000
     13      12.1804      0.00000
     14      16.0691      0.00000
     15      16.3559      0.00000
     16      16.6873      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4327      1.00000
      2      -9.5179      1.00000
      3      -8.1626      1.00000
      4      -6.2883      1.00000
      5      -3.8591      1.00000
      6      -1.1278      1.00000
      7       2.0858      1.00000
      8       5.0272     -0.00000
      9       5.8091     -0.00000
     10       8.2979     -0.00000
     11       8.3518     -0.00000
     12      11.3402      0.00000
     13      11.8346      0.00000
     14      12.2975      0.00000
     15      12.6769      0.00000
     16      13.2223      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4327      1.00000
      2      -9.5179      1.00000
      3      -8.1626      1.00000
      4      -6.2883      1.00000
      5      -3.8591      1.00000
      6      -1.1278      1.00000
      7       2.0858      1.00000
      8       5.0272     -0.00000
      9       5.8091     -0.00000
     10       8.2979     -0.00000
     11       8.3518     -0.00000
     12      11.3402      0.00000
     13      11.8342      0.00000
     14      12.2980      0.00000
     15      12.6777      0.00000
     16      13.2057      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4327      1.00000
      2      -9.5179      1.00000
      3      -8.1626      1.00000
      4      -6.2883      1.00000
      5      -3.8591      1.00000
      6      -1.1278      1.00000
      7       2.0858      1.00000
      8       5.0272     -0.00000
      9       5.8091     -0.00000
     10       8.2979     -0.00000
     11       8.3518     -0.00000
     12      11.3402      0.00000
     13      11.8342      0.00000
     14      12.2974      0.00000
     15      12.6752      0.00000
     16      13.1779      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0233      1.00000
      2      -8.1047      1.00000
      3      -6.7412      1.00000
      4      -4.8588      1.00000
      5      -2.4106      1.00000
      6       0.2761      1.00000
      7       3.4122      0.03601
      8       5.6542     -0.00000
      9       6.5474     -0.00000
     10       6.8746     -0.00000
     11       7.0565     -0.00000
     12       8.0584     -0.00000
     13       9.4043      0.00000
     14       9.5794      0.00000
     15       9.8039      0.00000
     16      11.6035      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0233      1.00000
      2      -8.1047      1.00000
      3      -6.7412      1.00000
      4      -4.8588      1.00000
      5      -2.4106      1.00000
      6       0.2761      1.00000
      7       3.4122      0.03601
      8       5.6542     -0.00000
      9       6.5474     -0.00000
     10       6.8746     -0.00000
     11       7.0565     -0.00000
     12       8.0584     -0.00000
     13       9.4043      0.00000
     14       9.5794      0.00000
     15       9.8039      0.00000
     16      11.5831      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0233      1.00000
      2      -8.1047      1.00000
      3      -6.7412      1.00000
      4      -4.8588      1.00000
      5      -2.4106      1.00000
      6       0.2761      1.00000
      7       3.4122      0.03601
      8       5.6542     -0.00000
      9       6.5474     -0.00000
     10       6.8746     -0.00000
     11       7.0565     -0.00000
     12       8.0584     -0.00000
     13       9.4043      0.00000
     14       9.5794      0.00000
     15       9.8038      0.00000
     16      11.7117      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6664      1.00000
      2      -5.7418      1.00000
      3      -4.3667      1.00000
      4      -2.4898      1.00000
      5      -0.1473      1.00000
      6       0.8672      1.00000
      7       1.8449      1.00000
      8       2.8341      1.00430
      9       3.3767      0.11177
     10       5.0670     -0.00000
     11       5.8071     -0.00000
     12       7.3109     -0.00000
     13       8.3367     -0.00000
     14       8.9505      0.00000
     15       9.5774      0.00000
     16      10.6270      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6664      1.00000
      2      -5.7418      1.00000
      3      -4.3667      1.00000
      4      -2.4898      1.00000
      5      -0.1473      1.00000
      6       0.8672      1.00000
      7       1.8449      1.00000
      8       2.8341      1.00430
      9       3.3767      0.11177
     10       5.0670     -0.00000
     11       5.8071     -0.00000
     12       7.3109     -0.00000
     13       8.3367     -0.00000
     14       8.9504      0.00000
     15       9.5776      0.00000
     16      10.9401      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6664      1.00000
      2      -5.7418      1.00000
      3      -4.3667      1.00000
      4      -2.4898      1.00000
      5      -0.1473      1.00000
      6       0.8672      1.00000
      7       1.8449      1.00000
      8       2.8341      1.00430
      9       3.3767      0.11181
     10       5.0670     -0.00000
     11       5.8071     -0.00000
     12       7.3109     -0.00000
     13       8.3368     -0.00000
     14       8.9505      0.00000
     15       9.5773      0.00000
     16      10.6296      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3606      1.00000
      2      -3.3362      1.00000
      3      -2.4398      1.00000
      4      -2.4338      1.00000
      5      -1.3002      1.00000
      6      -0.9114      1.00000
      7       0.6427      1.00000
      8       1.3773      1.00000
      9       3.3767      0.11145
     10       3.5298     -0.03467
     11       5.6655     -0.00000
     12       6.0120     -0.00000
     13       8.3999     -0.00000
     14       8.8563      0.00000
     15      10.5063      0.00000
     16      10.7105      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3606      1.00000
      2      -3.3362      1.00000
      3      -2.4399      1.00000
      4      -2.4338      1.00000
      5      -1.3002      1.00000
      6      -0.9114      1.00000
      7       0.6427      1.00000
      8       1.3773      1.00000
      9       3.3767      0.11146
     10       3.5298     -0.03467
     11       5.6655     -0.00000
     12       6.0120     -0.00000
     13       8.3999     -0.00000
     14       8.8557      0.00000
     15      10.3125      0.00000
     16      10.5856      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3606      1.00000
      2      -3.3362      1.00000
      3      -2.4399      1.00000
      4      -2.4338      1.00000
      5      -1.3002      1.00000
      6      -0.9114      1.00000
      7       0.6427      1.00000
      8       1.3773      1.00000
      9       3.3767      0.11151
     10       3.5298     -0.03467
     11       5.6655     -0.00000
     12       6.0120     -0.00000
     13       8.3999     -0.00000
     14       8.8559      0.00000
     15      10.5329      0.00000
     16      11.4068      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4936      1.00000
      2      -8.5762      1.00000
      3      -7.2155      1.00000
      4      -5.3355      1.00000
      5      -2.8918      1.00000
      6      -0.1872      1.00000
      7       3.0026      1.03383
      8       5.7884     -0.00000
      9       6.5731     -0.00000
     10       8.5562     -0.00000
     11       8.6735     -0.00000
     12       9.3234      0.00000
     13       9.4666      0.00000
     14       9.6994      0.00000
     15       9.9026      0.00000
     16      10.6145      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4936      1.00000
      2      -8.5762      1.00000
      3      -7.2155      1.00000
      4      -5.3355      1.00000
      5      -2.8918      1.00000
      6      -0.1872      1.00000
      7       3.0026      1.03383
      8       5.7884     -0.00000
      9       6.5731     -0.00000
     10       8.5562     -0.00000
     11       8.6735     -0.00000
     12       9.3234      0.00000
     13       9.4658      0.00000
     14       9.6992      0.00000
     15       9.9054      0.00000
     16      10.7247      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4936      1.00000
      2      -8.5762      1.00000
      3      -7.2155      1.00000
      4      -5.3355      1.00000
      5      -2.8918      1.00000
      6      -0.1872      1.00000
      7       3.0026      1.03383
      8       5.7884     -0.00000
      9       6.5731     -0.00000
     10       8.5562     -0.00000
     11       8.6735     -0.00000
     12       9.3234      0.00000
     13       9.4659      0.00000
     14       9.6996      0.00000
     15       9.9025      0.00000
     16      10.6438      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6126      1.00000
      2      -6.6893      1.00000
      3      -5.3179      1.00000
      4      -3.4339      1.00000
      5      -0.9915      1.00000
      6       1.6083      1.00000
      7       3.5499     -0.03177
      8       4.4989     -0.00000
      9       5.1337     -0.00000
     10       5.9143     -0.00000
     11       6.9381     -0.00000
     12       7.4342     -0.00000
     13       7.8240     -0.00000
     14       8.1489     -0.00000
     15       8.2573     -0.00000
     16       9.7324      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6126      1.00000
      2      -6.6893      1.00000
      3      -5.3179      1.00000
      4      -3.4339      1.00000
      5      -0.9915      1.00000
      6       1.6083      1.00000
      7       3.5499     -0.03177
      8       4.4989     -0.00000
      9       5.1337     -0.00000
     10       5.9143     -0.00000
     11       6.9381     -0.00000
     12       7.4342     -0.00000
     13       7.8236     -0.00000
     14       8.1488     -0.00000
     15       8.2574     -0.00000
     16       9.2849      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6126      1.00000
      2      -6.6893      1.00000
      3      -5.3179      1.00000
      4      -3.4339      1.00000
      5      -0.9915      1.00000
      6       1.6083      1.00000
      7       3.5499     -0.03177
      8       4.4989     -0.00000
      9       5.1337     -0.00000
     10       5.9143     -0.00000
     11       6.9381     -0.00000
     12       7.4342     -0.00000
     13       7.8241     -0.00000
     14       8.1488     -0.00000
     15       8.2580     -0.00000
     16       9.7349      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6126      1.00000
      2      -6.6893      1.00000
      3      -5.3179      1.00000
      4      -3.4339      1.00000
      5      -0.9915      1.00000
      6       1.6083      1.00000
      7       3.5499     -0.03177
      8       4.4989     -0.00000
      9       5.1337     -0.00000
     10       5.9143     -0.00000
     11       6.9381     -0.00000
     12       7.4342     -0.00000
     13       7.8237     -0.00000
     14       8.1489     -0.00000
     15       8.2571     -0.00000
     16       9.3229      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6126      1.00000
      2      -6.6893      1.00000
      3      -5.3179      1.00000
      4      -3.4339      1.00000
      5      -0.9915      1.00000
      6       1.6083      1.00000
      7       3.5499     -0.03177
      8       4.4989     -0.00000
      9       5.1337     -0.00000
     10       5.9143     -0.00000
     11       6.9381     -0.00000
     12       7.4342     -0.00000
     13       7.8238     -0.00000
     14       8.1490     -0.00000
     15       8.2571     -0.00000
     16       9.2987      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6126      1.00000
      2      -6.6893      1.00000
      3      -5.3179      1.00000
      4      -3.4339      1.00000
      5      -0.9915      1.00000
      6       1.6083      1.00000
      7       3.5499     -0.03177
      8       4.4989     -0.00000
      9       5.1337     -0.00000
     10       5.9143     -0.00000
     11       6.9381     -0.00000
     12       7.4343     -0.00000
     13       7.8249     -0.00000
     14       8.1496     -0.00000
     15       8.2587     -0.00000
     16       9.9291      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7782      1.00000
      2      -3.8510      1.00000
      3      -2.4811      1.00000
      4      -1.0143      1.00000
      5      -0.7203      1.00000
      6      -0.0870      1.00000
      7       1.2841      1.00000
      8       2.2197      1.00000
      9       3.3098      0.33487
     10       4.4839     -0.00000
     11       5.4185     -0.00000
     12       6.2465     -0.00000
     13       7.1148     -0.00000
     14       7.7483     -0.00000
     15       8.1499     -0.00000
     16       8.5634     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7782      1.00000
      2      -3.8510      1.00000
      3      -2.4811      1.00000
      4      -1.0143      1.00000
      5      -0.7203      1.00000
      6      -0.0870      1.00000
      7       1.2841      1.00000
      8       2.2197      1.00000
      9       3.3098      0.33487
     10       4.4839     -0.00000
     11       5.4185     -0.00000
     12       6.2465     -0.00000
     13       7.1148     -0.00000
     14       7.7482     -0.00000
     15       8.1499     -0.00000
     16       8.5616     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7782      1.00000
      2      -3.8510      1.00000
      3      -2.4811      1.00000
      4      -1.0143      1.00000
      5      -0.7203      1.00000
      6      -0.0870      1.00000
      7       1.2841      1.00000
      8       2.2197      1.00000
      9       3.3098      0.33494
     10       4.4839     -0.00000
     11       5.4185     -0.00000
     12       6.2465     -0.00000
     13       7.1148     -0.00000
     14       7.7484     -0.00000
     15       8.1499     -0.00000
     16       8.5612     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7782      1.00000
      2      -3.8510      1.00000
      3      -2.4811      1.00000
      4      -1.0143      1.00000
      5      -0.7203      1.00000
      6      -0.0870      1.00000
      7       1.2841      1.00000
      8       2.2197      1.00000
      9       3.3098      0.33486
     10       4.4839     -0.00000
     11       5.4185     -0.00000
     12       6.2465     -0.00000
     13       7.1148     -0.00000
     14       7.7482     -0.00000
     15       8.1499     -0.00000
     16       8.5616     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7782      1.00000
      2      -3.8510      1.00000
      3      -2.4811      1.00000
      4      -1.0143      1.00000
      5      -0.7203      1.00000
      6      -0.0870      1.00000
      7       1.2841      1.00000
      8       2.2197      1.00000
      9       3.3098      0.33494
     10       4.4839     -0.00000
     11       5.4185     -0.00000
     12       6.2465     -0.00000
     13       7.1148     -0.00000
     14       7.7482     -0.00000
     15       8.1500     -0.00000
     16       8.5615     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7782      1.00000
      2      -3.8510      1.00000
      3      -2.4811      1.00000
      4      -1.0143      1.00000
      5      -0.7203      1.00000
      6      -0.0870      1.00000
      7       1.2841      1.00000
      8       2.2197      1.00000
      9       3.3098      0.33487
     10       4.4839     -0.00000
     11       5.4185     -0.00000
     12       6.2465     -0.00000
     13       7.1148     -0.00000
     14       7.7482     -0.00000
     15       8.1499     -0.00000
     16       8.5614     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2585      1.00000
      2      -4.3276      1.00000
      3      -2.9502      1.00000
      4      -1.1013      1.00000
      5       1.1268      1.00000
      6       2.0774      1.00000
      7       2.2464      1.00000
      8       2.9677      1.02713
      9       3.4653     -0.02252
     10       4.2325     -0.00000
     11       4.4806     -0.00000
     12       4.8349     -0.00000
     13       6.2009     -0.00000
     14       6.8444     -0.00000
     15       7.2402     -0.00000
     16       8.6986     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2585      1.00000
      2      -4.3276      1.00000
      3      -2.9502      1.00000
      4      -1.1013      1.00000
      5       1.1268      1.00000
      6       2.0774      1.00000
      7       2.2464      1.00000
      8       2.9677      1.02713
      9       3.4653     -0.02252
     10       4.2325     -0.00000
     11       4.4806     -0.00000
     12       4.8349     -0.00000
     13       6.2009     -0.00000
     14       6.8444     -0.00000
     15       7.2401     -0.00000
     16       8.6957     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2585      1.00000
      2      -4.3276      1.00000
      3      -2.9502      1.00000
      4      -1.1013      1.00000
      5       1.1268      1.00000
      6       2.0774      1.00000
      7       2.2464      1.00000
      8       2.9677      1.02713
      9       3.4653     -0.02252
     10       4.2325     -0.00000
     11       4.4806     -0.00000
     12       4.8349     -0.00000
     13       6.2008     -0.00000
     14       6.8444     -0.00000
     15       7.2401     -0.00000
     16       8.6882     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9752      1.00000
      2      -1.9528      1.00000
      3      -1.0717      1.00000
      4      -1.0252      1.00000
      5       0.0708      1.00000
      6       0.4438      1.00000
      7       1.6932      1.00000
      8       1.8889      1.00000
      9       2.5296      1.00000
     10       2.5702      1.00000
     11       4.2040     -0.00000
     12       5.0566     -0.00000
     13       5.2564     -0.00000
     14       6.1405     -0.00000
     15       7.0503     -0.00000
     16       7.3426     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9752      1.00000
      2      -1.9528      1.00000
      3      -1.0717      1.00000
      4      -1.0252      1.00000
      5       0.0708      1.00000
      6       0.4438      1.00000
      7       1.6932      1.00000
      8       1.8889      1.00000
      9       2.5296      1.00000
     10       2.5702      1.00000
     11       4.2040     -0.00000
     12       5.0566     -0.00000
     13       5.2564     -0.00000
     14       6.1405     -0.00000
     15       7.0503     -0.00000
     16       7.3419     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9752      1.00000
      2      -1.9528      1.00000
      3      -1.0717      1.00000
      4      -1.0252      1.00000
      5       0.0708      1.00000
      6       0.4438      1.00000
      7       1.6932      1.00000
      8       1.8889      1.00000
      9       2.5296      1.00000
     10       2.5702      1.00000
     11       4.2040     -0.00000
     12       5.0566     -0.00000
     13       5.2564     -0.00000
     14       6.1405     -0.00000
     15       7.0502     -0.00000
     16       7.3419     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.066  13.768  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.768  23.497  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469   0.000   0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.768   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.768  23.497   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000   0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.418 -61.650   0.000  -0.136   0.000  -0.000  -0.014  -0.000
-61.650  32.931  -0.000   0.063  -0.000   0.000   0.009   0.000
  0.000  -0.000   2.078  -0.000  -0.000  -0.322   0.000   0.000
 -0.136   0.063  -0.000   1.756  -0.000   0.000  -0.269   0.000
  0.000  -0.000  -0.000  -0.000   2.078   0.000   0.000  -0.322
 -0.000   0.000  -0.322   0.000   0.000   0.050  -0.000  -0.000
 -0.014   0.009   0.000  -0.269   0.000  -0.000   0.041  -0.000
 -0.000   0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.003   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.002  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     54.9871: real time     55.1839
    FORNL :  cpu time      0.2267: real time      0.2282
    FORCOR:  cpu time      1.2534: real time      1.2564
    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
 -----------------------------------------------------------------------------------------------
   -.114E-05 0.256E-05 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.145E-05 -.756E-06 -.119E+01
   0.383E-06 0.704E-05 0.914E+02   -.461E-14 0.412E-14 -.911E+02   0.119E-05 -.741E-05 -.124E+00
   -.766E-05 0.179E-04 -.200E+00   -.142E-12 -.898E-13 0.259E+00   0.787E-05 -.197E-04 -.104E+00
   0.173E-04 0.298E-04 -.930E+02   0.143E-12 0.910E-13 0.925E+02   -.193E-04 -.300E-04 0.500E+00
   -.148E-05 0.855E-05 -.181E+03   -.418E-13 -.277E-13 0.180E+03   0.838E-06 -.863E-05 0.920E+00
 -----------------------------------------------------------------------------------------------
   0.902E-05 0.699E-04 -.326E-02   0.439E-14 0.346E-14 -.568E-13   -.792E-05 -.664E-04 -.703E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000002     -0.166922
      0.00000      0.00000      2.33311         0.000002     -0.000000      0.133581
      1.42873      0.82488      4.66621         0.000000     -0.000002     -0.041794
      2.85746      1.64976      6.97979        -0.000002      0.000001      0.029997
      0.00000      0.00000      9.36993        -0.000001     -0.000000      0.045138
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002     -0.004043


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82513705 eV

  energy  without entropy=      -13.82524132  energy(sigma->0) =      -13.82517181
 
 d Force = 0.1797202E-03[ 0.179E-03, 0.181E-03]  d Energy = 0.2000248E-03-0.203E-04
 d Force = 0.6905985E+00[ 0.690E+00, 0.691E+00]  d Ewald  = 0.6905985E+00-0.738E-08


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


    POTLOK:  cpu time      1.2530: real time      1.2559


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.142E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.1010
 eigenvalue spectrum of G is 10.1010


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


    WAVPRE:  cpu time      0.0040: real time      0.0502
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0337: real time      0.0338
    POTLOK:  cpu time      1.2541: real time      1.2570
    EDDIAG:  cpu time     77.5913: real time     77.8835
    CHARGE:  cpu time      0.0948: real time      0.0953
 writing wavefunctions
     LOOP+:  cpu time    769.3195: real time    772.4910


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


    POTLOK:  cpu time      0.4575: real time      0.4588
    SETDIJ:  cpu time      0.7966: real time      0.7982
    TRIAL :  cpu time     77.5221: real time     77.8124
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0952: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time     78.8759: real time     79.2563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8068267E-03  (-0.3525831E-03)
 number of electron      15.0000000 magnetization      -0.0003786
 augmentation part       -0.0003548 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.58443078
  -Hartree energ DENC   =      -699.95855778
  -exchange      EXHF   =        33.26679049
  -V(xc)+E(xc)   XCENC  =       -83.54674503
  PAW double counting   =    100064.28668433   -99963.32610677
  entropy T*S    EENTRO =        -0.00001094
  eigenvalues    EBANDS =       -35.71218050
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82432526 eV

  energy without entropy =      -13.82431432  energy(sigma->0) =      -13.82432161
  exchange ACFDT corr.  =        -0.00633788  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4583
    SETDIJ:  cpu time      0.7952: real time      0.7968
    TRIAL :  cpu time     77.8027: real time     78.0933
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0953: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time     79.1518: real time     79.4458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2441628E-03  (-0.2058049E-03)
 number of electron      15.0000000 magnetization      -0.0003824
 augmentation part       -0.0003493 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.58443078
  -Hartree energ DENC   =      -700.23702716
  -exchange      EXHF   =        33.26824136
  -V(xc)+E(xc)   XCENC  =       -83.54621520
  PAW double counting   =    100072.21928485   -99971.25872224
  entropy T*S    EENTRO =        -0.00001322
  eigenvalues    EBANDS =       -35.43593512
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82456942 eV

  energy without entropy =      -13.82455620  energy(sigma->0) =      -13.82456501
  exchange ACFDT corr.  =        -0.00631436  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4584
    SETDIJ:  cpu time      0.7953: real time      0.7969
    TRIAL :  cpu time     77.9979: real time     78.2940
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0958: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time     79.3478: real time     79.6472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1443244E-03  (-0.9840375E-04)
 number of electron      15.0000000 magnetization      -0.0003868
 augmentation part       -0.0003430 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.58443078
  -Hartree energ DENC   =      -700.40284366
  -exchange      EXHF   =        33.26941960
  -V(xc)+E(xc)   XCENC  =       -83.54577801
  PAW double counting   =    100080.90359261   -99979.94302760
  entropy T*S    EENTRO =        -0.00003029
  eigenvalues    EBANDS =       -35.27187849
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82471374 eV

  energy without entropy =      -13.82468346  energy(sigma->0) =      -13.82470365
  exchange ACFDT corr.  =        -0.00631205  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4580
    SETDIJ:  cpu time      0.7942: real time      0.7957
    TRIAL :  cpu time     77.9247: real time     78.2118
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0955: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time     79.2729: real time     79.5632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6552861E-04  (-0.4976034E-04)
 number of electron      15.0000000 magnetization      -0.0003918
 augmentation part       -0.0003366 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.58443078
  -Hartree energ DENC   =      -700.38038630
  -exchange      EXHF   =        33.26980483
  -V(xc)+E(xc)   XCENC  =       -83.54563244
  PAW double counting   =    100087.69587814   -99986.73527655
  entropy T*S    EENTRO =        -0.00004119
  eigenvalues    EBANDS =       -35.29495169
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82477927 eV

  energy without entropy =      -13.82473808  energy(sigma->0) =      -13.82476554
  exchange ACFDT corr.  =        -0.00633060  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4588
    SETDIJ:  cpu time      0.7950: real time      0.7965
    TRIAL :  cpu time     78.1518: real time     78.4401
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0953: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time     79.5014: real time     79.7928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3301287E-04  (-0.2617684E-04)
 number of electron      15.0000000 magnetization      -0.0003969
 augmentation part       -0.0003304 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.58443078
  -Hartree energ DENC   =      -700.31467367
  -exchange      EXHF   =        33.26975873
  -V(xc)+E(xc)   XCENC  =       -83.54564551
  PAW double counting   =    100093.32419607   -99992.36354535
  entropy T*S    EENTRO =        -0.00003649
  eigenvalues    EBANDS =       -35.36067638
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82481229 eV

  energy without entropy =      -13.82477579  energy(sigma->0) =      -13.82480012
  exchange ACFDT corr.  =        -0.00634423  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4582
    SETDIJ:  cpu time      0.7972: real time      0.7987
    TRIAL :  cpu time     78.0702: real time     78.3662
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0951: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time     79.4212: real time     79.7205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2030367E-04  (-0.1888498E-04)
 number of electron      15.0000000 magnetization      -0.0004020
 augmentation part       -0.0003251 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.58443078
  -Hartree energ DENC   =      -700.30453046
  -exchange      EXHF   =        33.26963960
  -V(xc)+E(xc)   XCENC  =       -83.54568321
  PAW double counting   =    100098.29376066   -99997.33309318
  entropy T*S    EENTRO =        -0.00002566
  eigenvalues    EBANDS =       -35.37070455
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82483259 eV

  energy without entropy =      -13.82480693  energy(sigma->0) =      -13.82482404
  exchange ACFDT corr.  =        -0.00634144  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4592
    SETDIJ:  cpu time      0.7954: real time      0.7969
    TRIAL :  cpu time     77.9946: real time     78.2989
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0957: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time     79.3454: real time     79.6530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1254034E-04  (-0.7308434E-05)
 number of electron      15.0000000 magnetization      -0.0004074
 augmentation part       -0.0003211 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.58443078
  -Hartree energ DENC   =      -700.32530211
  -exchange      EXHF   =        33.26952923
  -V(xc)+E(xc)   XCENC  =       -83.54571753
  PAW double counting   =    100102.51284046  -100001.55213777
  entropy T*S    EENTRO =        -0.00001994
  eigenvalues    EBANDS =       -35.34984678
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82484513 eV

  energy without entropy =      -13.82482519  energy(sigma->0) =      -13.82483848
  exchange ACFDT corr.  =        -0.00633175  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4583: real time      0.4596
    SETDIJ:  cpu time      0.7943: real time      0.7959
    TRIAL :  cpu time     78.1537: real time     78.4565
    CORREC:  cpu time      0.0013: real time      0.0013
    EDDIAG:  cpu time     78.0397: real time     78.3455
    CHARGE:  cpu time      0.0951: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time    157.5428: real time    158.1548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5337122E-05  (-0.5125281E-05)
 number of electron      15.0000000 magnetization      -0.0004128
 augmentation part       -0.0003184 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.58443078
  -Hartree energ DENC   =      -700.32634981
  -exchange      EXHF   =        33.26932479
  -V(xc)+E(xc)   XCENC  =       -83.54575674
  PAW double counting   =    100106.03804741  -100005.07732145
  entropy T*S    EENTRO =        -0.00002026
  eigenvalues    EBANDS =       -35.34868138
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82485047 eV

  energy without entropy =      -13.82483021  energy(sigma->0) =      -13.82484371
  exchange ACFDT corr.  =        -0.00632678  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9097


 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 -69.7736       3 -69.8467       4 -69.7785       5 -69.9133
 
 
 
 E-fermi :   3.2698     XC(G=0):  -5.1206     alpha+bet : -8.9779

 Fermi energy:         3.2697887007

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9034      1.00000
      2      -9.9938      1.00000
      3      -8.6382      1.00000
      4      -6.7627      1.00000
      5      -4.3417      1.00000
      6      -1.5992      1.00000
      7       1.6119      1.00000
      8       4.6243     -0.00000
      9       5.4193     -0.00000
     10       7.9291     -0.00000
     11       7.9907     -0.00000
     12      11.8940      0.00000
     13      12.1825      0.00000
     14      16.0608      0.00000
     15      16.2337      0.00000
     16      16.4409      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4339      1.00000
      2      -9.5232      1.00000
      3      -8.1650      1.00000
      4      -6.2863      1.00000
      5      -3.8561      1.00000
      6      -1.1268      1.00000
      7       2.0897      1.00000
      8       5.0322     -0.00000
      9       5.8106     -0.00000
     10       8.2988     -0.00000
     11       8.3544     -0.00000
     12      11.3396      0.00000
     13      11.8302      0.00000
     14      12.2989      0.00000
     15      12.6762      0.00000
     16      13.1803      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4339      1.00000
      2      -9.5232      1.00000
      3      -8.1650      1.00000
      4      -6.2863      1.00000
      5      -3.8561      1.00000
      6      -1.1268      1.00000
      7       2.0897      1.00000
      8       5.0322     -0.00000
      9       5.8106     -0.00000
     10       8.2988     -0.00000
     11       8.3544     -0.00000
     12      11.3396      0.00000
     13      11.8302      0.00000
     14      12.2990      0.00000
     15      12.6765      0.00000
     16      13.1837      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4339      1.00000
      2      -9.5232      1.00000
      3      -8.1650      1.00000
      4      -6.2863      1.00000
      5      -3.8561      1.00000
      6      -1.1268      1.00000
      7       2.0897      1.00000
      8       5.0322     -0.00000
      9       5.8106     -0.00000
     10       8.2988     -0.00000
     11       8.3544     -0.00000
     12      11.3396      0.00000
     13      11.8302      0.00000
     14      12.2987      0.00000
     15      12.6755      0.00000
     16      13.1786      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0246      1.00000
      2      -8.1101      1.00000
      3      -6.7436      1.00000
      4      -4.8568      1.00000
      5      -2.4076      1.00000
      6       0.2771      1.00000
      7       3.4157      0.03199
      8       5.6546     -0.00000
      9       6.5494     -0.00000
     10       6.8710     -0.00000
     11       7.0580     -0.00000
     12       8.0559     -0.00000
     13       9.4057      0.00000
     14       9.5816      0.00000
     15       9.8054      0.00000
     16      11.6056      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0246      1.00000
      2      -8.1101      1.00000
      3      -6.7436      1.00000
      4      -4.8568      1.00000
      5      -2.4076      1.00000
      6       0.2771      1.00000
      7       3.4157      0.03199
      8       5.6546     -0.00000
      9       6.5494     -0.00000
     10       6.8710     -0.00000
     11       7.0580     -0.00000
     12       8.0559     -0.00000
     13       9.4057      0.00000
     14       9.5816      0.00000
     15       9.8054      0.00000
     16      11.5928      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0246      1.00000
      2      -8.1101      1.00000
      3      -6.7436      1.00000
      4      -4.8568      1.00000
      5      -2.4076      1.00000
      6       0.2771      1.00000
      7       3.4157      0.03199
      8       5.6546     -0.00000
      9       6.5494     -0.00000
     10       6.8710     -0.00000
     11       7.0580     -0.00000
     12       8.0559     -0.00000
     13       9.4057      0.00000
     14       9.5816      0.00000
     15       9.8054      0.00000
     16      11.5867      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6677      1.00000
      2      -5.7472      1.00000
      3      -4.3693      1.00000
      4      -2.4878      1.00000
      5      -0.1449      1.00000
      6       0.8658      1.00000
      7       1.8409      1.00000
      8       2.8337      1.00422
      9       3.3745      0.12121
     10       5.0690     -0.00000
     11       5.8109     -0.00000
     12       7.3138     -0.00000
     13       8.3412     -0.00000
     14       8.9518      0.00000
     15       9.5784      0.00000
     16      10.7209      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6677      1.00000
      2      -5.7472      1.00000
      3      -4.3693      1.00000
      4      -2.4878      1.00000
      5      -0.1449      1.00000
      6       0.8658      1.00000
      7       1.8409      1.00000
      8       2.8337      1.00422
      9       3.3745      0.12121
     10       5.0690     -0.00000
     11       5.8109     -0.00000
     12       7.3138     -0.00000
     13       8.3413     -0.00000
     14       8.9518      0.00000
     15       9.5781      0.00000
     16      10.8794      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6677      1.00000
      2      -5.7472      1.00000
      3      -4.3693      1.00000
      4      -2.4878      1.00000
      5      -0.1449      1.00000
      6       0.8659      1.00000
      7       1.8409      1.00000
      8       2.8337      1.00422
      9       3.3745      0.12118
     10       5.0690     -0.00000
     11       5.8109     -0.00000
     12       7.3138     -0.00000
     13       8.3413     -0.00000
     14       8.9518      0.00000
     15       9.5780      0.00000
     16      10.6069      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3618      1.00000
      2      -3.3376      1.00000
      3      -2.4458      1.00000
      4      -2.4389      1.00000
      5      -1.3034      1.00000
      6      -0.9140      1.00000
      7       0.6445      1.00000
      8       1.3797      1.00000
      9       3.3799      0.10542
     10       3.5326     -0.03456
     11       5.6667     -0.00000
     12       6.0131     -0.00000
     13       8.4037     -0.00000
     14       8.8586      0.00000
     15      10.2986      0.00000
     16      10.5658      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3618      1.00000
      2      -3.3376      1.00000
      3      -2.4458      1.00000
      4      -2.4389      1.00000
      5      -1.3034      1.00000
      6      -0.9140      1.00000
      7       0.6445      1.00000
      8       1.3797      1.00000
      9       3.3799      0.10542
     10       3.5326     -0.03456
     11       5.6667     -0.00000
     12       6.0131     -0.00000
     13       8.4037     -0.00000
     14       8.8585      0.00000
     15      10.2216      0.00000
     16      10.5245      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3618      1.00000
      2      -3.3376      1.00000
      3      -2.4458      1.00000
      4      -2.4389      1.00000
      5      -1.3034      1.00000
      6      -0.9140      1.00000
      7       0.6445      1.00000
      8       1.3797      1.00000
      9       3.3799      0.10539
     10       3.5326     -0.03456
     11       5.6667     -0.00000
     12       6.0131     -0.00000
     13       8.4037     -0.00000
     14       8.8585      0.00000
     15      10.5003      0.00000
     16      10.8880      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4949      1.00000
      2      -8.5816      1.00000
      3      -7.2179      1.00000
      4      -5.3336      1.00000
      5      -2.8889      1.00000
      6      -0.1861      1.00000
      7       3.0064      1.03417
      8       5.7928     -0.00000
      9       6.5746     -0.00000
     10       8.5563     -0.00000
     11       8.6728     -0.00000
     12       9.3231      0.00000
     13       9.4658      0.00000
     14       9.6959      0.00000
     15       9.8993      0.00000
     16      10.6108      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4949      1.00000
      2      -8.5816      1.00000
      3      -7.2179      1.00000
      4      -5.3336      1.00000
      5      -2.8889      1.00000
      6      -0.1861      1.00000
      7       3.0064      1.03417
      8       5.7928     -0.00000
      9       6.5746     -0.00000
     10       8.5563     -0.00000
     11       8.6728     -0.00000
     12       9.3231      0.00000
     13       9.4653      0.00000
     14       9.6959      0.00000
     15       9.8994      0.00000
     16      10.6247      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4949      1.00000
      2      -8.5816      1.00000
      3      -7.2179      1.00000
      4      -5.3336      1.00000
      5      -2.8889      1.00000
      6      -0.1861      1.00000
      7       3.0064      1.03417
      8       5.7928     -0.00000
      9       6.5746     -0.00000
     10       8.5563     -0.00000
     11       8.6728     -0.00000
     12       9.3231      0.00000
     13       9.4656      0.00000
     14       9.6961      0.00000
     15       9.8994      0.00000
     16      10.6112      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6139      1.00000
      2      -6.6947      1.00000
      3      -5.3204      1.00000
      4      -3.4319      1.00000
      5      -0.9886      1.00000
      6       1.6091      1.00000
      7       3.5492     -0.03234
      8       4.4954     -0.00000
      9       5.1344     -0.00000
     10       5.9121     -0.00000
     11       6.9384     -0.00000
     12       7.4350     -0.00000
     13       7.8245     -0.00000
     14       8.1482     -0.00000
     15       8.2580     -0.00000
     16       9.2816      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6139      1.00000
      2      -6.6947      1.00000
      3      -5.3204      1.00000
      4      -3.4319      1.00000
      5      -0.9886      1.00000
      6       1.6091      1.00000
      7       3.5492     -0.03234
      8       4.4954     -0.00000
      9       5.1344     -0.00000
     10       5.9121     -0.00000
     11       6.9384     -0.00000
     12       7.4350     -0.00000
     13       7.8244     -0.00000
     14       8.1482     -0.00000
     15       8.2581     -0.00000
     16       9.2809      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6139      1.00000
      2      -6.6947      1.00000
      3      -5.3204      1.00000
      4      -3.4319      1.00000
      5      -0.9886      1.00000
      6       1.6091      1.00000
      7       3.5492     -0.03234
      8       4.4954     -0.00000
      9       5.1344     -0.00000
     10       5.9121     -0.00000
     11       6.9384     -0.00000
     12       7.4350     -0.00000
     13       7.8245     -0.00000
     14       8.1482     -0.00000
     15       8.2581     -0.00000
     16       9.2805      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6139      1.00000
      2      -6.6947      1.00000
      3      -5.3204      1.00000
      4      -3.4319      1.00000
      5      -0.9886      1.00000
      6       1.6091      1.00000
      7       3.5492     -0.03234
      8       4.4954     -0.00000
      9       5.1344     -0.00000
     10       5.9121     -0.00000
     11       6.9384     -0.00000
     12       7.4350     -0.00000
     13       7.8245     -0.00000
     14       8.1484     -0.00000
     15       8.2582     -0.00000
     16      10.0089      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6139      1.00000
      2      -6.6947      1.00000
      3      -5.3204      1.00000
      4      -3.4319      1.00000
      5      -0.9886      1.00000
      6       1.6091      1.00000
      7       3.5492     -0.03234
      8       4.4954     -0.00000
      9       5.1344     -0.00000
     10       5.9121     -0.00000
     11       6.9384     -0.00000
     12       7.4350     -0.00000
     13       7.8243     -0.00000
     14       8.1482     -0.00000
     15       8.2580     -0.00000
     16       9.2826      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6139      1.00000
      2      -6.6947      1.00000
      3      -5.3204      1.00000
      4      -3.4319      1.00000
      5      -0.9886      1.00000
      6       1.6091      1.00000
      7       3.5492     -0.03234
      8       4.4954     -0.00000
      9       5.1344     -0.00000
     10       5.9121     -0.00000
     11       6.9384     -0.00000
     12       7.4350     -0.00000
     13       7.8244     -0.00000
     14       8.1483     -0.00000
     15       8.2580     -0.00000
     16       9.3055      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7795      1.00000
      2      -3.8566      1.00000
      3      -2.4839      1.00000
      4      -1.0156      1.00000
      5      -0.7192      1.00000
      6      -0.0917      1.00000
      7       1.2825      1.00000
      8       2.2214      1.00000
      9       3.3120      0.33097
     10       4.4848     -0.00000
     11       5.4206     -0.00000
     12       6.2458     -0.00000
     13       7.1121     -0.00000
     14       7.7500     -0.00000
     15       8.1508     -0.00000
     16       8.5604     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7795      1.00000
      2      -3.8566      1.00000
      3      -2.4839      1.00000
      4      -1.0156      1.00000
      5      -0.7192      1.00000
      6      -0.0917      1.00000
      7       1.2825      1.00000
      8       2.2214      1.00000
      9       3.3120      0.33097
     10       4.4848     -0.00000
     11       5.4206     -0.00000
     12       6.2458     -0.00000
     13       7.1121     -0.00000
     14       7.7500     -0.00000
     15       8.1508     -0.00000
     16       8.5597     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7795      1.00000
      2      -3.8566      1.00000
      3      -2.4839      1.00000
      4      -1.0156      1.00000
      5      -0.7192      1.00000
      6      -0.0917      1.00000
      7       1.2825      1.00000
      8       2.2214      1.00000
      9       3.3120      0.33092
     10       4.4848     -0.00000
     11       5.4206     -0.00000
     12       6.2458     -0.00000
     13       7.1121     -0.00000
     14       7.7500     -0.00000
     15       8.1508     -0.00000
     16       8.5603     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7795      1.00000
      2      -3.8566      1.00000
      3      -2.4839      1.00000
      4      -1.0156      1.00000
      5      -0.7192      1.00000
      6      -0.0917      1.00000
      7       1.2825      1.00000
      8       2.2214      1.00000
      9       3.3120      0.33097
     10       4.4848     -0.00000
     11       5.4206     -0.00000
     12       6.2458     -0.00000
     13       7.1121     -0.00000
     14       7.7500     -0.00000
     15       8.1508     -0.00000
     16       8.5596     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7795      1.00000
      2      -3.8566      1.00000
      3      -2.4839      1.00000
      4      -1.0156      1.00000
      5      -0.7192      1.00000
      6      -0.0917      1.00000
      7       1.2825      1.00000
      8       2.2214      1.00000
      9       3.3120      0.33092
     10       4.4848     -0.00000
     11       5.4206     -0.00000
     12       6.2459     -0.00000
     13       7.1121     -0.00000
     14       7.7500     -0.00000
     15       8.1508     -0.00000
     16       8.5596     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7795      1.00000
      2      -3.8566      1.00000
      3      -2.4839      1.00000
      4      -1.0156      1.00000
      5      -0.7192      1.00000
      6      -0.0917      1.00000
      7       1.2825      1.00000
      8       2.2214      1.00000
      9       3.3120      0.33096
     10       4.4848     -0.00000
     11       5.4206     -0.00000
     12       6.2458     -0.00000
     13       7.1121     -0.00000
     14       7.7500     -0.00000
     15       8.1508     -0.00000
     16       8.5601     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2598      1.00000
      2      -4.3331      1.00000
      3      -2.9529      1.00000
      4      -1.0994      1.00000
      5       1.1288      1.00000
      6       2.0764      1.00000
      7       2.2445      1.00000
      8       2.9638      1.02602
      9       3.4602     -0.01913
     10       4.2299     -0.00000
     11       4.4803     -0.00000
     12       4.8333     -0.00000
     13       6.2025     -0.00000
     14       6.8465     -0.00000
     15       7.2445     -0.00000
     16       8.7112     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2598      1.00000
      2      -4.3331      1.00000
      3      -2.9529      1.00000
      4      -1.0994      1.00000
      5       1.1288      1.00000
      6       2.0764      1.00000
      7       2.2445      1.00000
      8       2.9638      1.02602
      9       3.4602     -0.01913
     10       4.2299     -0.00000
     11       4.4803     -0.00000
     12       4.8333     -0.00000
     13       6.2025     -0.00000
     14       6.8465     -0.00000
     15       7.2445     -0.00000
     16       8.7444      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2598      1.00000
      2      -4.3331      1.00000
      3      -2.9529      1.00000
      4      -1.0994      1.00000
      5       1.1288      1.00000
      6       2.0764      1.00000
      7       2.2445      1.00000
      8       2.9638      1.02602
      9       3.4602     -0.01913
     10       4.2299     -0.00000
     11       4.4803     -0.00000
     12       4.8333     -0.00000
     13       6.2025     -0.00000
     14       6.8465     -0.00000
     15       7.2445     -0.00000
     16       8.7068     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9762      1.00000
      2      -1.9543      1.00000
      3      -1.0766      1.00000
      4      -1.0314      1.00000
      5       0.0674      1.00000
      6       0.4415      1.00000
      7       1.6920      1.00000
      8       1.8899      1.00000
      9       2.5298      1.00000
     10       2.5668      1.00000
     11       4.2036     -0.00000
     12       5.0589     -0.00000
     13       5.2583     -0.00000
     14       6.1430     -0.00000
     15       7.0514     -0.00000
     16       7.3433     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9762      1.00000
      2      -1.9543      1.00000
      3      -1.0765      1.00000
      4      -1.0314      1.00000
      5       0.0674      1.00000
      6       0.4415      1.00000
      7       1.6920      1.00000
      8       1.8899      1.00000
      9       2.5298      1.00000
     10       2.5668      1.00000
     11       4.2036     -0.00000
     12       5.0589     -0.00000
     13       5.2583     -0.00000
     14       6.1430     -0.00000
     15       7.0515     -0.00000
     16       7.3438     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9762      1.00000
      2      -1.9543      1.00000
      3      -1.0766      1.00000
      4      -1.0314      1.00000
      5       0.0674      1.00000
      6       0.4415      1.00000
      7       1.6920      1.00000
      8       1.8899      1.00000
      9       2.5298      1.00000
     10       2.5668      1.00000
     11       4.2036     -0.00000
     12       5.0589     -0.00000
     13       5.2583     -0.00000
     14       6.1430     -0.00000
     15       7.0515     -0.00000
     16       7.3430     -0.00000
 Fermi energy:         3.2697887007

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9035      1.00000
      2      -9.9939      1.00000
      3      -8.6383      1.00000
      4      -6.7630      1.00000
      5      -4.3418      1.00000
      6      -1.5993      1.00000
      7       1.6118      1.00000
      8       4.6242     -0.00000
      9       5.4193     -0.00000
     10       7.9290     -0.00000
     11       7.9907     -0.00000
     12      11.8939      0.00000
     13      12.1824      0.00000
     14      16.0652      0.00000
     15      16.3174      0.00000
     16      16.6295      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4341      1.00000
      2      -9.5234      1.00000
      3      -8.1652      1.00000
      4      -6.2866      1.00000
      5      -3.8563      1.00000
      6      -1.1269      1.00000
      7       2.0895      1.00000
      8       5.0321     -0.00000
      9       5.8106     -0.00000
     10       8.2988     -0.00000
     11       8.3544     -0.00000
     12      11.3395      0.00000
     13      11.8303      0.00000
     14      12.2987      0.00000
     15      12.6767      0.00000
     16      13.2115      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4341      1.00000
      2      -9.5234      1.00000
      3      -8.1652      1.00000
      4      -6.2866      1.00000
      5      -3.8563      1.00000
      6      -1.1269      1.00000
      7       2.0895      1.00000
      8       5.0321     -0.00000
      9       5.8106     -0.00000
     10       8.2988     -0.00000
     11       8.3544     -0.00000
     12      11.3395      0.00000
     13      11.8301      0.00000
     14      12.2991      0.00000
     15      12.6774      0.00000
     16      13.1977      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4341      1.00000
      2      -9.5234      1.00000
      3      -8.1652      1.00000
      4      -6.2866      1.00000
      5      -3.8563      1.00000
      6      -1.1269      1.00000
      7       2.0895      1.00000
      8       5.0321     -0.00000
      9       5.8106     -0.00000
     10       8.2988     -0.00000
     11       8.3544     -0.00000
     12      11.3395      0.00000
     13      11.8301      0.00000
     14      12.2987      0.00000
     15      12.6755      0.00000
     16      13.1756      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0248      1.00000
      2      -8.1103      1.00000
      3      -6.7438      1.00000
      4      -4.8571      1.00000
      5      -2.4078      1.00000
      6       0.2770      1.00000
      7       3.4156      0.03219
      8       5.6544     -0.00000
      9       6.5493     -0.00000
     10       6.8709     -0.00000
     11       7.0580     -0.00000
     12       8.0557     -0.00000
     13       9.4056      0.00000
     14       9.5815      0.00000
     15       9.8053      0.00000
     16      11.6036      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0248      1.00000
      2      -8.1103      1.00000
      3      -6.7438      1.00000
      4      -4.8571      1.00000
      5      -2.4078      1.00000
      6       0.2770      1.00000
      7       3.4156      0.03219
      8       5.6544     -0.00000
      9       6.5493     -0.00000
     10       6.8709     -0.00000
     11       7.0580     -0.00000
     12       8.0557     -0.00000
     13       9.4056      0.00000
     14       9.5815      0.00000
     15       9.8053      0.00000
     16      11.5850      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0248      1.00000
      2      -8.1103      1.00000
      3      -6.7438      1.00000
      4      -4.8571      1.00000
      5      -2.4078      1.00000
      6       0.2770      1.00000
      7       3.4156      0.03219
      8       5.6544     -0.00000
      9       6.5493     -0.00000
     10       6.8709     -0.00000
     11       7.0580     -0.00000
     12       8.0557     -0.00000
     13       9.4056      0.00000
     14       9.5815      0.00000
     15       9.8053      0.00000
     16      11.7099      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6678      1.00000
      2      -5.7474      1.00000
      3      -4.3695      1.00000
      4      -2.4882      1.00000
      5      -0.1451      1.00000
      6       0.8657      1.00000
      7       1.8407      1.00000
      8       2.8335      1.00421
      9       3.3742      0.12187
     10       5.0686     -0.00000
     11       5.8108     -0.00000
     12       7.3136     -0.00000
     13       8.3411     -0.00000
     14       8.9518      0.00000
     15       9.5780      0.00000
     16      10.6134      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6678      1.00000
      2      -5.7474      1.00000
      3      -4.3695      1.00000
      4      -2.4882      1.00000
      5      -0.1451      1.00000
      6       0.8657      1.00000
      7       1.8407      1.00000
      8       2.8335      1.00421
      9       3.3742      0.12188
     10       5.0686     -0.00000
     11       5.8108     -0.00000
     12       7.3136     -0.00000
     13       8.3411     -0.00000
     14       8.9517      0.00000
     15       9.5781      0.00000
     16      10.9018      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6679      1.00000
      2      -5.7474      1.00000
      3      -4.3695      1.00000
      4      -2.4882      1.00000
      5      -0.1451      1.00000
      6       0.8657      1.00000
      7       1.8407      1.00000
      8       2.8335      1.00421
      9       3.3742      0.12189
     10       5.0686     -0.00000
     11       5.8108     -0.00000
     12       7.3136     -0.00000
     13       8.3412     -0.00000
     14       8.9518      0.00000
     15       9.5779      0.00000
     16      10.6141      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3619      1.00000
      2      -3.3378      1.00000
      3      -2.4460      1.00000
      4      -2.4391      1.00000
      5      -1.3036      1.00000
      6      -0.9142      1.00000
      7       0.6442      1.00000
      8       1.3792      1.00000
      9       3.3796      0.10619
     10       3.5325     -0.03457
     11       5.6665     -0.00000
     12       6.0130     -0.00000
     13       8.4036     -0.00000
     14       8.8587      0.00000
     15      10.4582      0.00000
     16      10.5308      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3619      1.00000
      2      -3.3378      1.00000
      3      -2.4460      1.00000
      4      -2.4391      1.00000
      5      -1.3036      1.00000
      6      -0.9142      1.00000
      7       0.6442      1.00000
      8       1.3792      1.00000
      9       3.3796      0.10618
     10       3.5325     -0.03457
     11       5.6665     -0.00000
     12       6.0130     -0.00000
     13       8.4036     -0.00000
     14       8.8584      0.00000
     15      10.2773      0.00000
     16      10.5665      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3619      1.00000
      2      -3.3378      1.00000
      3      -2.4460      1.00000
      4      -2.4391      1.00000
      5      -1.3037      1.00000
      6      -0.9142      1.00000
      7       0.6442      1.00000
      8       1.3792      1.00000
      9       3.3796      0.10620
     10       3.5325     -0.03457
     11       5.6665     -0.00000
     12       6.0130     -0.00000
     13       8.4036     -0.00000
     14       8.8585      0.00000
     15      10.5228      0.00000
     16      11.3338      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4950      1.00000
      2      -8.5817      1.00000
      3      -7.2181      1.00000
      4      -5.3339      1.00000
      5      -2.8890      1.00000
      6      -0.1863      1.00000
      7       3.0062      1.03416
      8       5.7928     -0.00000
      9       6.5745     -0.00000
     10       8.5562     -0.00000
     11       8.6727     -0.00000
     12       9.3230      0.00000
     13       9.4656      0.00000
     14       9.6958      0.00000
     15       9.8993      0.00000
     16      10.6111      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4950      1.00000
      2      -8.5817      1.00000
      3      -7.2181      1.00000
      4      -5.3339      1.00000
      5      -2.8890      1.00000
      6      -0.1863      1.00000
      7       3.0062      1.03416
      8       5.7928     -0.00000
      9       6.5745     -0.00000
     10       8.5562     -0.00000
     11       8.6727     -0.00000
     12       9.3230      0.00000
     13       9.4652      0.00000
     14       9.6958      0.00000
     15       9.9011      0.00000
     16      10.7024      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4950      1.00000
      2      -8.5817      1.00000
      3      -7.2181      1.00000
      4      -5.3339      1.00000
      5      -2.8890      1.00000
      6      -0.1863      1.00000
      7       3.0062      1.03416
      8       5.7928     -0.00000
      9       6.5745     -0.00000
     10       8.5562     -0.00000
     11       8.6727     -0.00000
     12       9.3230      0.00000
     13       9.4652      0.00000
     14       9.6959      0.00000
     15       9.8992      0.00000
     16      10.6340      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6141      1.00000
      2      -6.6949      1.00000
      3      -5.3206      1.00000
      4      -3.4322      1.00000
      5      -0.9888      1.00000
      6       1.6090      1.00000
      7       3.5491     -0.03236
      8       4.4952     -0.00000
      9       5.1342     -0.00000
     10       5.9119     -0.00000
     11       6.9382     -0.00000
     12       7.4347     -0.00000
     13       7.8244     -0.00000
     14       8.1481     -0.00000
     15       8.2580     -0.00000
     16       9.6616      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6141      1.00000
      2      -6.6949      1.00000
      3      -5.3206      1.00000
      4      -3.4322      1.00000
      5      -0.9888      1.00000
      6       1.6090      1.00000
      7       3.5491     -0.03236
      8       4.4952     -0.00000
      9       5.1342     -0.00000
     10       5.9119     -0.00000
     11       6.9382     -0.00000
     12       7.4347     -0.00000
     13       7.8242     -0.00000
     14       8.1481     -0.00000
     15       8.2581     -0.00000
     16       9.2827      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6141      1.00000
      2      -6.6949      1.00000
      3      -5.3206      1.00000
      4      -3.4322      1.00000
      5      -0.9888      1.00000
      6       1.6090      1.00000
      7       3.5491     -0.03236
      8       4.4952     -0.00000
      9       5.1342     -0.00000
     10       5.9119     -0.00000
     11       6.9382     -0.00000
     12       7.4347     -0.00000
     13       7.8244     -0.00000
     14       8.1481     -0.00000
     15       8.2584     -0.00000
     16       9.6833      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6141      1.00000
      2      -6.6949      1.00000
      3      -5.3206      1.00000
      4      -3.4322      1.00000
      5      -0.9888      1.00000
      6       1.6090      1.00000
      7       3.5491     -0.03236
      8       4.4952     -0.00000
      9       5.1342     -0.00000
     10       5.9119     -0.00000
     11       6.9382     -0.00000
     12       7.4347     -0.00000
     13       7.8243     -0.00000
     14       8.1481     -0.00000
     15       8.2579     -0.00000
     16       9.3019      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6141      1.00000
      2      -6.6949      1.00000
      3      -5.3206      1.00000
      4      -3.4322      1.00000
      5      -0.9888      1.00000
      6       1.6090      1.00000
      7       3.5491     -0.03236
      8       4.4952     -0.00000
      9       5.1342     -0.00000
     10       5.9119     -0.00000
     11       6.9382     -0.00000
     12       7.4347     -0.00000
     13       7.8243     -0.00000
     14       8.1482     -0.00000
     15       8.2579     -0.00000
     16       9.2907      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6141      1.00000
      2      -6.6949      1.00000
      3      -5.3206      1.00000
      4      -3.4322      1.00000
      5      -0.9888      1.00000
      6       1.6090      1.00000
      7       3.5491     -0.03236
      8       4.4952     -0.00000
      9       5.1342     -0.00000
     10       5.9119     -0.00000
     11       6.9382     -0.00000
     12       7.4347     -0.00000
     13       7.8249     -0.00000
     14       8.1485     -0.00000
     15       8.2589     -0.00000
     16       9.8639      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7796      1.00000
      2      -3.8567      1.00000
      3      -2.4841      1.00000
      4      -1.0158      1.00000
      5      -0.7195      1.00000
      6      -0.0919      1.00000
      7       1.2823      1.00000
      8       2.2211      1.00000
      9       3.3115      0.33252
     10       4.4846     -0.00000
     11       5.4204     -0.00000
     12       6.2457     -0.00000
     13       7.1120     -0.00000
     14       7.7499     -0.00000
     15       8.1506     -0.00000
     16       8.5609     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7796      1.00000
      2      -3.8567      1.00000
      3      -2.4841      1.00000
      4      -1.0158      1.00000
      5      -0.7195      1.00000
      6      -0.0919      1.00000
      7       1.2823      1.00000
      8       2.2211      1.00000
      9       3.3115      0.33251
     10       4.4846     -0.00000
     11       5.4204     -0.00000
     12       6.2457     -0.00000
     13       7.1119     -0.00000
     14       7.7499     -0.00000
     15       8.1506     -0.00000
     16       8.5598     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7796      1.00000
      2      -3.8567      1.00000
      3      -2.4841      1.00000
      4      -1.0158      1.00000
      5      -0.7195      1.00000
      6      -0.0919      1.00000
      7       1.2823      1.00000
      8       2.2211      1.00000
      9       3.3115      0.33255
     10       4.4846     -0.00000
     11       5.4204     -0.00000
     12       6.2457     -0.00000
     13       7.1119     -0.00000
     14       7.7499     -0.00000
     15       8.1506     -0.00000
     16       8.5595     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7796      1.00000
      2      -3.8567      1.00000
      3      -2.4841      1.00000
      4      -1.0158      1.00000
      5      -0.7195      1.00000
      6      -0.0919      1.00000
      7       1.2823      1.00000
      8       2.2211      1.00000
      9       3.3115      0.33251
     10       4.4846     -0.00000
     11       5.4204     -0.00000
     12       6.2457     -0.00000
     13       7.1119     -0.00000
     14       7.7499     -0.00000
     15       8.1506     -0.00000
     16       8.5598     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7796      1.00000
      2      -3.8567      1.00000
      3      -2.4841      1.00000
      4      -1.0158      1.00000
      5      -0.7195      1.00000
      6      -0.0919      1.00000
      7       1.2823      1.00000
      8       2.2211      1.00000
      9       3.3115      0.33255
     10       4.4846     -0.00000
     11       5.4204     -0.00000
     12       6.2457     -0.00000
     13       7.1119     -0.00000
     14       7.7499     -0.00000
     15       8.1506     -0.00000
     16       8.5598     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7796      1.00000
      2      -3.8567      1.00000
      3      -2.4841      1.00000
      4      -1.0158      1.00000
      5      -0.7195      1.00000
      6      -0.0919      1.00000
      7       1.2823      1.00000
      8       2.2211      1.00000
      9       3.3115      0.33252
     10       4.4846     -0.00000
     11       5.4204     -0.00000
     12       6.2457     -0.00000
     13       7.1119     -0.00000
     14       7.7499     -0.00000
     15       8.1506     -0.00000
     16       8.5598     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2600      1.00000
      2      -4.3333      1.00000
      3      -2.9531      1.00000
      4      -1.0997      1.00000
      5       1.1286      1.00000
      6       2.0762      1.00000
      7       2.2443      1.00000
      8       2.9636      1.02600
      9       3.4600     -0.01904
     10       4.2298     -0.00000
     11       4.4801     -0.00000
     12       4.8330     -0.00000
     13       6.2022     -0.00000
     14       6.8461     -0.00000
     15       7.2443     -0.00000
     16       8.7003     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2600      1.00000
      2      -4.3333      1.00000
      3      -2.9531      1.00000
      4      -1.0997      1.00000
      5       1.1286      1.00000
      6       2.0762      1.00000
      7       2.2443      1.00000
      8       2.9636      1.02600
      9       3.4600     -0.01904
     10       4.2298     -0.00000
     11       4.4801     -0.00000
     12       4.8330     -0.00000
     13       6.2022     -0.00000
     14       6.8461     -0.00000
     15       7.2443     -0.00000
     16       8.6955     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2600      1.00000
      2      -4.3333      1.00000
      3      -2.9531      1.00000
      4      -1.0997      1.00000
      5       1.1286      1.00000
      6       2.0762      1.00000
      7       2.2443      1.00000
      8       2.9636      1.02600
      9       3.4600     -0.01904
     10       4.2298     -0.00000
     11       4.4801     -0.00000
     12       4.8330     -0.00000
     13       6.2022     -0.00000
     14       6.8461     -0.00000
     15       7.2443     -0.00000
     16       8.6901     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9764      1.00000
      2      -1.9544      1.00000
      3      -1.0767      1.00000
      4      -1.0316      1.00000
      5       0.0672      1.00000
      6       0.4413      1.00000
      7       1.6918      1.00000
      8       1.8896      1.00000
      9       2.5295      1.00000
     10       2.5666      1.00000
     11       4.2034     -0.00000
     12       5.0587     -0.00000
     13       5.2581     -0.00000
     14       6.1427     -0.00000
     15       7.0513     -0.00000
     16       7.3432     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9764      1.00000
      2      -1.9544      1.00000
      3      -1.0767      1.00000
      4      -1.0316      1.00000
      5       0.0672      1.00000
      6       0.4413      1.00000
      7       1.6918      1.00000
      8       1.8896      1.00000
      9       2.5295      1.00000
     10       2.5666      1.00000
     11       4.2034     -0.00000
     12       5.0587     -0.00000
     13       5.2581     -0.00000
     14       6.1427     -0.00000
     15       7.0512     -0.00000
     16       7.3429     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9764      1.00000
      2      -1.9544      1.00000
      3      -1.0767      1.00000
      4      -1.0316      1.00000
      5       0.0672      1.00000
      6       0.4413      1.00000
      7       1.6918      1.00000
      8       1.8896      1.00000
      9       2.5295      1.00000
     10       2.5666      1.00000
     11       4.2034     -0.00000
     12       5.0587     -0.00000
     13       5.2581     -0.00000
     14       6.1427     -0.00000
     15       7.0512     -0.00000
     16       7.3428     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.066  13.769   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.769  23.497   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.880   0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000  -0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469   0.000  -0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.769   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.769  23.497   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.880   0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000  -0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469   0.000  -0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.426 -61.654   0.000  -0.135   0.000  -0.000  -0.014  -0.000
-61.654  32.933  -0.000   0.063  -0.000   0.000   0.009   0.000
  0.000  -0.000   2.078   0.000  -0.000  -0.322  -0.000   0.000
 -0.135   0.063   0.000   1.756  -0.000  -0.000  -0.269  -0.000
  0.000  -0.000  -0.000  -0.000   2.078   0.000   0.000  -0.322
 -0.000   0.000  -0.322  -0.000   0.000   0.050   0.000  -0.000
 -0.014   0.009  -0.000  -0.269   0.000   0.000   0.041  -0.000
 -0.000   0.000   0.000  -0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.004   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     54.8398: real time     55.0473
    FORNL :  cpu time      0.2267: real time      0.2283
    FORCOR:  cpu time      1.2518: real time      1.2546
    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
 -----------------------------------------------------------------------------------------------
   0.204E-05 -.113E-04 0.183E+03   0.505E-13 0.258E-13 -.182E+03   -.206E-05 0.119E-04 -.119E+01
   -.337E-05 -.621E-05 0.914E+02   -.460E-14 0.389E-14 -.912E+02   0.341E-05 0.709E-05 -.124E+00
   0.496E-05 -.110E-04 -.142E+00   -.138E-12 -.839E-13 0.194E+00   -.562E-05 0.129E-04 -.105E+00
   -.156E-04 -.213E-04 -.930E+02   0.142E-12 0.825E-13 0.925E+02   0.168E-04 0.259E-04 0.484E+00
   -.310E-05 -.122E-05 -.181E+03   -.456E-13 -.249E-13 0.180E+03   0.378E-05 0.381E-05 0.951E+00
 -----------------------------------------------------------------------------------------------
   -.149E-04 -.537E-04 -.673E-02   0.439E-14 0.346E-14 -.284E-13   0.163E-04 0.615E-04 0.116E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000002     -0.169527
      0.00000      0.00000      2.33311        -0.000000     -0.000001      0.134541
      1.42873      0.82488      4.66621        -0.000000      0.000000     -0.051546
      2.85746      1.64976      6.97930         0.000001      0.000002      0.018408
      0.00000      0.00000      9.36488         0.000000      0.000001      0.068125
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000010      0.006305


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82485047 eV

  energy  without entropy=      -13.82483021  energy(sigma->0) =      -13.82484371
 
 d Force =-0.2977246E-03[-0.353E-03,-0.243E-03]  d Energy =-0.2865810E-03-0.111E-04
 d Force =-0.9538351E+00[-0.954E+00,-0.953E+00]  d Ewald  =-0.9538351E+00 0.387E-07


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


    POTLOK:  cpu time      1.2540: real time      1.2569


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.240E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.4532
 eigenvalue spectrum of G is  3.4532


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


    WAVPRE:  cpu time      0.0041: real time      0.0638
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0338: real time      0.0339
    POTLOK:  cpu time      1.2527: real time      1.2555
    EDDIAG:  cpu time     77.7177: real time     78.0225
    CHARGE:  cpu time      0.0943: real time      0.0948
 writing wavefunctions
     LOOP+:  cpu time    849.4460: real time    852.9918


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


    POTLOK:  cpu time      0.4586: real time      0.4599
    SETDIJ:  cpu time      0.7952: real time      0.7968
    TRIAL :  cpu time     78.0435: real time     78.3490
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0954: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time     79.3954: real time     79.7828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1886248E-02  (-0.1563088E-02)
 number of electron      15.0000000 magnetization      -0.0004462
 augmentation part       -0.0004054 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.26722233
  -Hartree energ DENC   =      -698.80533109
  -exchange      EXHF   =        33.26177919
  -V(xc)+E(xc)   XCENC  =       -83.54836715
  PAW double counting   =    100027.81042342   -99926.84890146
  entropy T*S    EENTRO =         0.00006409
  eigenvalues    EBANDS =       -34.54127911
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82295888 eV

  energy without entropy =      -13.82302297  energy(sigma->0) =      -13.82298025
  exchange ACFDT corr.  =        -0.00625737  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4589
    SETDIJ:  cpu time      0.7953: real time      0.7969
    TRIAL :  cpu time     77.6102: real time     77.9124
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0955: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time     78.9603: real time     79.2659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1173892E-02  (-0.1006738E-02)
 number of electron      15.0000000 magnetization      -0.0004503
 augmentation part       -0.0004024 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.26722233
  -Hartree energ DENC   =      -698.18646701
  -exchange      EXHF   =        33.25848766
  -V(xc)+E(xc)   XCENC  =       -83.54955631
  PAW double counting   =    100018.26661246   -99917.30498608
  entropy T*S    EENTRO =         0.00005462
  eigenvalues    EBANDS =       -35.15689415
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82413277 eV

  energy without entropy =      -13.82418739  energy(sigma->0) =      -13.82415098
  exchange ACFDT corr.  =        -0.00628967  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4582
    SETDIJ:  cpu time      0.7955: real time      0.7971
    TRIAL :  cpu time     77.5179: real time     77.8196
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0955: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time     78.8675: real time     79.1726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6850557E-03  (-0.4997140E-03)
 number of electron      15.0000000 magnetization      -0.0004552
 augmentation part       -0.0004037 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.26722233
  -Hartree energ DENC   =      -697.81793365
  -exchange      EXHF   =        33.25570289
  -V(xc)+E(xc)   XCENC  =       -83.55056220
  PAW double counting   =    100012.68232509   -99911.72068846
  entropy T*S    EENTRO =         0.00008421
  eigenvalues    EBANDS =       -35.52232270
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82481783 eV

  energy without entropy =      -13.82490204  energy(sigma->0) =      -13.82484590
  exchange ACFDT corr.  =        -0.00631824  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4582: real time      0.4595
    SETDIJ:  cpu time      0.7944: real time      0.7960
    TRIAL :  cpu time     77.6555: real time     77.9565
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0954: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time     79.0052: real time     79.3095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3369048E-03  (-0.2378293E-03)
 number of electron      15.0000000 magnetization      -0.0004606
 augmentation part       -0.0004097 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.26722233
  -Hartree energ DENC   =      -697.87998108
  -exchange      EXHF   =        33.25486430
  -V(xc)+E(xc)   XCENC  =       -83.55088158
  PAW double counting   =    100014.32505436   -99913.36347985
  entropy T*S    EENTRO =         0.00010269
  eigenvalues    EBANDS =       -35.45942167
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82515473 eV

  energy without entropy =      -13.82525743  energy(sigma->0) =      -13.82518897
  exchange ACFDT corr.  =        -0.00628454  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4588
    SETDIJ:  cpu time      0.7975: real time      0.7990
    TRIAL :  cpu time     77.5234: real time     77.8109
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0954: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time     78.8755: real time     79.1664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1571050E-03  (-0.1263677E-03)
 number of electron      15.0000000 magnetization      -0.0004663
 augmentation part       -0.0004153 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.26722233
  -Hartree energ DENC   =      -698.04185022
  -exchange      EXHF   =        33.25521831
  -V(xc)+E(xc)   XCENC  =       -83.55078252
  PAW double counting   =    100020.35680069   -99919.39530726
  entropy T*S    EENTRO =         0.00009047
  eigenvalues    EBANDS =       -35.29810010
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82531184 eV

  energy without entropy =      -13.82540231  energy(sigma->0) =      -13.82534200
  exchange ACFDT corr.  =        -0.00625954  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4582: real time      0.4595
    SETDIJ:  cpu time      0.7946: real time      0.7962
    TRIAL :  cpu time     78.0242: real time     78.3129
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0953: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time     79.3739: real time     79.6661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8878380E-04  (-0.6443597E-04)
 number of electron      15.0000000 magnetization      -0.0004723
 augmentation part       -0.0004175 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.26722233
  -Hartree energ DENC   =      -698.07885197
  -exchange      EXHF   =        33.25571363
  -V(xc)+E(xc)   XCENC  =       -83.55062709
  PAW double counting   =    100029.64517264   -99928.68384527
  entropy T*S    EENTRO =         0.00006811
  eigenvalues    EBANDS =       -35.26165961
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82540062 eV

  energy without entropy =      -13.82546873  energy(sigma->0) =      -13.82542333
  exchange ACFDT corr.  =        -0.00626648  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4584: real time      0.4597
    SETDIJ:  cpu time      0.7964: real time      0.7979
    TRIAL :  cpu time     78.3780: real time     78.6705
    CORREC:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0953: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time     79.7298: real time     80.0256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4083253E-04  (-0.2693215E-04)
 number of electron      15.0000000 magnetization      -0.0004784
 augmentation part       -0.0004155 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.26722233
  -Hartree energ DENC   =      -698.04079536
  -exchange      EXHF   =        33.25602513
  -V(xc)+E(xc)   XCENC  =       -83.55052519
  PAW double counting   =    100040.24247279   -99939.28115693
  entropy T*S    EENTRO =         0.00005735
  eigenvalues    EBANDS =       -35.30013657
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82544146 eV

  energy without entropy =      -13.82549881  energy(sigma->0) =      -13.82546057
  exchange ACFDT corr.  =        -0.00628574  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      0.7962: real time      0.7978
    TRIAL :  cpu time     78.0700: real time     78.3609
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0954: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time     79.4206: real time     79.7149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1939703E-04  (-0.2211966E-04)
 number of electron      15.0000000 magnetization      -0.0004846
 augmentation part       -0.0004104 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.26722233
  -Hartree energ DENC   =      -698.03509662
  -exchange      EXHF   =        33.25622896
  -V(xc)+E(xc)   XCENC  =       -83.55045114
  PAW double counting   =    100052.23098189   -99951.26965592
  entropy T*S    EENTRO =         0.00005847
  eigenvalues    EBANDS =       -35.30613195
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82546085 eV

  energy without entropy =      -13.82551932  energy(sigma->0) =      -13.82548034
  exchange ACFDT corr.  =        -0.00629481  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4582
    SETDIJ:  cpu time      0.7952: real time      0.7967
    TRIAL :  cpu time     77.9146: real time     78.2061
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0952: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time     79.2636: real time     79.5584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1711395E-04  (-0.1332407E-04)
 number of electron      15.0000000 magnetization      -0.0004909
 augmentation part       -0.0004044 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.26722233
  -Hartree energ DENC   =      -698.06689529
  -exchange      EXHF   =        33.25631526
  -V(xc)+E(xc)   XCENC  =       -83.55041502
  PAW double counting   =    100064.48311621   -99963.52177578
  entropy T*S    EENTRO =         0.00006026
  eigenvalues    EBANDS =       -35.27448839
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82547797 eV

  energy without entropy =      -13.82553823  energy(sigma->0) =      -13.82549806
  exchange ACFDT corr.  =        -0.00629266  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4596
    SETDIJ:  cpu time      0.7959: real time      0.7974
    TRIAL :  cpu time     77.7334: real time     78.0226
    CORREC:  cpu time      0.0013: real time      0.0013
    EDDIAG:  cpu time     77.5856: real time     77.8725
    CHARGE:  cpu time      0.0949: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time    156.6699: real time    157.2493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9580974E-05  (-0.6674899E-05)
 number of electron      15.0000000 magnetization      -0.0004972
 augmentation part       -0.0003990 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.26722233
  -Hartree energ DENC   =      -698.08298871
  -exchange      EXHF   =        33.25612001
  -V(xc)+E(xc)   XCENC  =       -83.55043224
  PAW double counting   =    100075.53421989   -99974.57286888
  entropy T*S    EENTRO =         0.00005737
  eigenvalues    EBANDS =       -35.25833746
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82548755 eV

  energy without entropy =      -13.82554492  energy(sigma->0) =      -13.82550667
  exchange ACFDT corr.  =        -0.00629023  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0343


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8858       2 -69.7692       3 -69.8461       4 -69.7743       5 -69.9171
 
 
 
 E-fermi :   3.2705     XC(G=0):  -5.1225     alpha+bet : -8.9779

 Fermi energy:         3.2704915095

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8928      1.00000
      2      -9.9808      1.00000
      3      -8.6306      1.00000
      4      -6.7630      1.00000
      5      -4.3465      1.00000
      6      -1.5994      1.00000
      7       1.6035      1.00000
      8       4.6136     -0.00000
      9       5.4141     -0.00000
     10       7.9252     -0.00000
     11       7.9848     -0.00000
     12      11.8919      0.00000
     13      12.1769      0.00000
     14      16.0691      0.00000
     15      16.2133      0.00000
     16      16.3656      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4234      1.00000
      2      -9.5102      1.00000
      3      -8.1573      1.00000
      4      -6.2865      1.00000
      5      -3.8610      1.00000
      6      -1.1270      1.00000
      7       2.0812      1.00000
      8       5.0217     -0.00000
      9       5.8055     -0.00000
     10       8.2951     -0.00000
     11       8.3488     -0.00000
     12      11.3483      0.00000
     13      11.8397      0.00000
     14      12.2959      0.00000
     15      12.6752      0.00000
     16      13.1858      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4234      1.00000
      2      -9.5102      1.00000
      3      -8.1573      1.00000
      4      -6.2865      1.00000
      5      -3.8610      1.00000
      6      -1.1270      1.00000
      7       2.0812      1.00000
      8       5.0217     -0.00000
      9       5.8055     -0.00000
     10       8.2951     -0.00000
     11       8.3488     -0.00000
     12      11.3483      0.00000
     13      11.8397      0.00000
     14      12.2960      0.00000
     15      12.6754      0.00000
     16      13.1881      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4234      1.00000
      2      -9.5102      1.00000
      3      -8.1573      1.00000
      4      -6.2865      1.00000
      5      -3.8610      1.00000
      6      -1.1270      1.00000
      7       2.0812      1.00000
      8       5.0217     -0.00000
      9       5.8055     -0.00000
     10       8.2951     -0.00000
     11       8.3488     -0.00000
     12      11.3483      0.00000
     13      11.8397      0.00000
     14      12.2958      0.00000
     15      12.6748      0.00000
     16      13.1845      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0140      1.00000
      2      -8.0969      1.00000
      3      -6.7357      1.00000
      4      -4.8570      1.00000
      5      -2.4125      1.00000
      6       0.2770      1.00000
      7       3.4084      0.04388
      8       5.6578     -0.00000
      9       6.5469     -0.00000
     10       6.8809     -0.00000
     11       7.0539     -0.00000
     12       8.0638     -0.00000
     13       9.4027      0.00000
     14       9.5779      0.00000
     15       9.8035      0.00000
     16      11.6021      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0140      1.00000
      2      -8.0969      1.00000
      3      -6.7357      1.00000
      4      -4.8570      1.00000
      5      -2.4125      1.00000
      6       0.2770      1.00000
      7       3.4084      0.04388
      8       5.6578     -0.00000
      9       6.5469     -0.00000
     10       6.8809     -0.00000
     11       7.0539     -0.00000
     12       8.0638     -0.00000
     13       9.4027      0.00000
     14       9.5779      0.00000
     15       9.8035      0.00000
     16      11.5899      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0140      1.00000
      2      -8.0969      1.00000
      3      -6.7357      1.00000
      4      -4.8570      1.00000
      5      -2.4125      1.00000
      6       0.2770      1.00000
      7       3.4084      0.04388
      8       5.6578     -0.00000
      9       6.5469     -0.00000
     10       6.8809     -0.00000
     11       7.0539     -0.00000
     12       8.0638     -0.00000
     13       9.4027      0.00000
     14       9.5779      0.00000
     15       9.8035      0.00000
     16      11.5836      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6570      1.00000
      2      -5.7338      1.00000
      3      -4.3610      1.00000
      4      -2.4877      1.00000
      5      -0.1479      1.00000
      6       0.8759      1.00000
      7       1.8511      1.00000
      8       2.8360      1.00437
      9       3.3825      0.10197
     10       5.0694     -0.00000
     11       5.8031     -0.00000
     12       7.3095     -0.00000
     13       8.3316     -0.00000
     14       8.9469      0.00000
     15       9.5784      0.00000
     16      10.6796      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6570      1.00000
      2      -5.7338      1.00000
      3      -4.3610      1.00000
      4      -2.4877      1.00000
      5      -0.1479      1.00000
      6       0.8759      1.00000
      7       1.8511      1.00000
      8       2.8360      1.00437
      9       3.3825      0.10197
     10       5.0694     -0.00000
     11       5.8031     -0.00000
     12       7.3095     -0.00000
     13       8.3316     -0.00000
     14       8.9469      0.00000
     15       9.5783      0.00000
     16      10.8290      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6570      1.00000
      2      -5.7338      1.00000
      3      -4.3610      1.00000
      4      -2.4877      1.00000
      5      -0.1479      1.00000
      6       0.8759      1.00000
      7       1.8512      1.00000
      8       2.8360      1.00437
      9       3.3825      0.10196
     10       5.0694     -0.00000
     11       5.8031     -0.00000
     12       7.3095     -0.00000
     13       8.3316     -0.00000
     14       8.9469      0.00000
     15       9.5783      0.00000
     16      10.6102      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3512      1.00000
      2      -3.3267      1.00000
      3      -2.4316      1.00000
      4      -2.4257      1.00000
      5      -1.2934      1.00000
      6      -0.9060      1.00000
      7       0.6449      1.00000
      8       1.3792      1.00000
      9       3.3744      0.11967
     10       3.5288     -0.03491
     11       5.6664     -0.00000
     12       6.0128     -0.00000
     13       8.3957     -0.00000
     14       8.8535      0.00000
     15      10.2715      0.00000
     16      10.5430      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3512      1.00000
      2      -3.3267      1.00000
      3      -2.4316      1.00000
      4      -2.4257      1.00000
      5      -1.2934      1.00000
      6      -0.9060      1.00000
      7       0.6449      1.00000
      8       1.3792      1.00000
      9       3.3744      0.11967
     10       3.5288     -0.03491
     11       5.6664     -0.00000
     12       6.0128     -0.00000
     13       8.3957     -0.00000
     14       8.8535      0.00000
     15      10.2205      0.00000
     16      10.5222      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3512      1.00000
      2      -3.3267      1.00000
      3      -2.4316      1.00000
      4      -2.4257      1.00000
      5      -1.2934      1.00000
      6      -0.9060      1.00000
      7       0.6449      1.00000
      8       1.3792      1.00000
      9       3.3744      0.11964
     10       3.5288     -0.03491
     11       5.6664     -0.00000
     12       6.0128     -0.00000
     13       8.3957     -0.00000
     14       8.8535      0.00000
     15      10.4813      0.00000
     16      10.5958      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4843      1.00000
      2      -8.5684      1.00000
      3      -7.2101      1.00000
      4      -5.3338      1.00000
      5      -2.8938      1.00000
      6      -0.1864      1.00000
      7       2.9982      1.03310
      8       5.7835     -0.00000
      9       6.5696     -0.00000
     10       8.5599     -0.00000
     11       8.6774     -0.00000
     12       9.3276      0.00000
     13       9.4690      0.00000
     14       9.7045      0.00000
     15       9.9071      0.00000
     16      10.6199      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4843      1.00000
      2      -8.5684      1.00000
      3      -7.2101      1.00000
      4      -5.3338      1.00000
      5      -2.8938      1.00000
      6      -0.1864      1.00000
      7       2.9982      1.03310
      8       5.7835     -0.00000
      9       6.5696     -0.00000
     10       8.5599     -0.00000
     11       8.6774     -0.00000
     12       9.3276      0.00000
     13       9.4688      0.00000
     14       9.7045      0.00000
     15       9.9072      0.00000
     16      10.6294      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4843      1.00000
      2      -8.5684      1.00000
      3      -7.2101      1.00000
      4      -5.3338      1.00000
      5      -2.8938      1.00000
      6      -0.1864      1.00000
      7       2.9982      1.03310
      8       5.7835     -0.00000
      9       6.5696     -0.00000
     10       8.5599     -0.00000
     11       8.6774     -0.00000
     12       9.3276      0.00000
     13       9.4689      0.00000
     14       9.7045      0.00000
     15       9.9071      0.00000
     16      10.6202      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6033      1.00000
      2      -6.6814      1.00000
      3      -5.3123      1.00000
      4      -3.4319      1.00000
      5      -0.9933      1.00000
      6       1.6096      1.00000
      7       3.5571     -0.03090
      8       4.5040     -0.00000
      9       5.1339     -0.00000
     10       5.9201     -0.00000
     11       6.9423     -0.00000
     12       7.4371     -0.00000
     13       7.8241     -0.00000
     14       8.1504     -0.00000
     15       8.2570     -0.00000
     16       9.2848      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6033      1.00000
      2      -6.6814      1.00000
      3      -5.3123      1.00000
      4      -3.4319      1.00000
      5      -0.9933      1.00000
      6       1.6096      1.00000
      7       3.5571     -0.03090
      8       4.5040     -0.00000
      9       5.1339     -0.00000
     10       5.9201     -0.00000
     11       6.9423     -0.00000
     12       7.4371     -0.00000
     13       7.8241     -0.00000
     14       8.1504     -0.00000
     15       8.2570     -0.00000
     16       9.2846      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6033      1.00000
      2      -6.6814      1.00000
      3      -5.3123      1.00000
      4      -3.4319      1.00000
      5      -0.9933      1.00000
      6       1.6096      1.00000
      7       3.5571     -0.03090
      8       4.5040     -0.00000
      9       5.1339     -0.00000
     10       5.9201     -0.00000
     11       6.9423     -0.00000
     12       7.4371     -0.00000
     13       7.8241     -0.00000
     14       8.1504     -0.00000
     15       8.2570     -0.00000
     16       9.2845      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6033      1.00000
      2      -6.6814      1.00000
      3      -5.3123      1.00000
      4      -3.4319      1.00000
      5      -0.9933      1.00000
      6       1.6096      1.00000
      7       3.5571     -0.03090
      8       4.5040     -0.00000
      9       5.1339     -0.00000
     10       5.9201     -0.00000
     11       6.9423     -0.00000
     12       7.4371     -0.00000
     13       7.8241     -0.00000
     14       8.1506     -0.00000
     15       8.2570     -0.00000
     16       9.9872      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6033      1.00000
      2      -6.6814      1.00000
      3      -5.3123      1.00000
      4      -3.4319      1.00000
      5      -0.9933      1.00000
      6       1.6096      1.00000
      7       3.5571     -0.03090
      8       4.5040     -0.00000
      9       5.1339     -0.00000
     10       5.9201     -0.00000
     11       6.9423     -0.00000
     12       7.4371     -0.00000
     13       7.8241     -0.00000
     14       8.1504     -0.00000
     15       8.2570     -0.00000
     16       9.2855      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6033      1.00000
      2      -6.6814      1.00000
      3      -5.3123      1.00000
      4      -3.4319      1.00000
      5      -0.9933      1.00000
      6       1.6096      1.00000
      7       3.5571     -0.03090
      8       4.5040     -0.00000
      9       5.1339     -0.00000
     10       5.9201     -0.00000
     11       6.9423     -0.00000
     12       7.4371     -0.00000
     13       7.8241     -0.00000
     14       8.1504     -0.00000
     15       8.2570     -0.00000
     16       9.2912      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7688      1.00000
      2      -3.8429      1.00000
      3      -2.4752      1.00000
      4      -1.0051      1.00000
      5      -0.7167      1.00000
      6      -0.0799      1.00000
      7       1.2882      1.00000
      8       2.2195      1.00000
      9       3.3121      0.33186
     10       4.4854     -0.00000
     11       5.4192     -0.00000
     12       6.2526     -0.00000
     13       7.1186     -0.00000
     14       7.7469     -0.00000
     15       8.1507     -0.00000
     16       8.5660     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7688      1.00000
      2      -3.8429      1.00000
      3      -2.4752      1.00000
      4      -1.0051      1.00000
      5      -0.7167      1.00000
      6      -0.0799      1.00000
      7       1.2882      1.00000
      8       2.2195      1.00000
      9       3.3121      0.33186
     10       4.4854     -0.00000
     11       5.4192     -0.00000
     12       6.2526     -0.00000
     13       7.1186     -0.00000
     14       7.7469     -0.00000
     15       8.1507     -0.00000
     16       8.5657     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7688      1.00000
      2      -3.8429      1.00000
      3      -2.4752      1.00000
      4      -1.0051      1.00000
      5      -0.7167      1.00000
      6      -0.0799      1.00000
      7       1.2882      1.00000
      8       2.2195      1.00000
      9       3.3121      0.33184
     10       4.4854     -0.00000
     11       5.4192     -0.00000
     12       6.2526     -0.00000
     13       7.1186     -0.00000
     14       7.7469     -0.00000
     15       8.1507     -0.00000
     16       8.5659     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7688      1.00000
      2      -3.8429      1.00000
      3      -2.4752      1.00000
      4      -1.0051      1.00000
      5      -0.7167      1.00000
      6      -0.0799      1.00000
      7       1.2882      1.00000
      8       2.2195      1.00000
      9       3.3121      0.33186
     10       4.4854     -0.00000
     11       5.4192     -0.00000
     12       6.2526     -0.00000
     13       7.1186     -0.00000
     14       7.7469     -0.00000
     15       8.1507     -0.00000
     16       8.5657     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7688      1.00000
      2      -3.8429      1.00000
      3      -2.4752      1.00000
      4      -1.0051      1.00000
      5      -0.7167      1.00000
      6      -0.0799      1.00000
      7       1.2882      1.00000
      8       2.2195      1.00000
      9       3.3121      0.33184
     10       4.4854     -0.00000
     11       5.4192     -0.00000
     12       6.2526     -0.00000
     13       7.1186     -0.00000
     14       7.7469     -0.00000
     15       8.1507     -0.00000
     16       8.5657     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7688      1.00000
      2      -3.8429      1.00000
      3      -2.4752      1.00000
      4      -1.0051      1.00000
      5      -0.7167      1.00000
      6      -0.0799      1.00000
      7       1.2882      1.00000
      8       2.2195      1.00000
      9       3.3121      0.33186
     10       4.4854     -0.00000
     11       5.4192     -0.00000
     12       6.2526     -0.00000
     13       7.1186     -0.00000
     14       7.7469     -0.00000
     15       8.1507     -0.00000
     16       8.5658     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2491      1.00000
      2      -4.3196      1.00000
      3      -2.9444      1.00000
      4      -1.0989      1.00000
      5       1.1271      1.00000
      6       2.0864      1.00000
      7       2.2552      1.00000
      8       2.9747      1.02831
      9       3.4714     -0.02524
     10       4.2370     -0.00000
     11       4.4844     -0.00000
     12       4.8394     -0.00000
     13       6.2028     -0.00000
     14       6.8459     -0.00000
     15       7.2359     -0.00000
     16       8.7030     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2491      1.00000
      2      -4.3196      1.00000
      3      -2.9444      1.00000
      4      -1.0989      1.00000
      5       1.1271      1.00000
      6       2.0864      1.00000
      7       2.2552      1.00000
      8       2.9747      1.02831
      9       3.4714     -0.02524
     10       4.2370     -0.00000
     11       4.4844     -0.00000
     12       4.8394     -0.00000
     13       6.2028     -0.00000
     14       6.8459     -0.00000
     15       7.2359     -0.00000
     16       8.7324      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2491      1.00000
      2      -4.3196      1.00000
      3      -2.9444      1.00000
      4      -1.0989      1.00000
      5       1.1271      1.00000
      6       2.0864      1.00000
      7       2.2552      1.00000
      8       2.9747      1.02831
      9       3.4714     -0.02524
     10       4.2370     -0.00000
     11       4.4844     -0.00000
     12       4.8394     -0.00000
     13       6.2028     -0.00000
     14       6.8459     -0.00000
     15       7.2359     -0.00000
     16       8.6996     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9658      1.00000
      2      -1.9433      1.00000
      3      -1.0635      1.00000
      4      -1.0170      1.00000
      5       0.0776      1.00000
      6       0.4491      1.00000
      7       1.7022      1.00000
      8       1.8923      1.00000
      9       2.5328      1.00000
     10       2.5762      1.00001
     11       4.2070     -0.00000
     12       5.0546     -0.00000
     13       5.2564     -0.00000
     14       6.1424     -0.00000
     15       7.0508     -0.00000
     16       7.3428     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9658      1.00000
      2      -1.9433      1.00000
      3      -1.0635      1.00000
      4      -1.0170      1.00000
      5       0.0776      1.00000
      6       0.4491      1.00000
      7       1.7022      1.00000
      8       1.8923      1.00000
      9       2.5328      1.00000
     10       2.5762      1.00001
     11       4.2070     -0.00000
     12       5.0546     -0.00000
     13       5.2564     -0.00000
     14       6.1424     -0.00000
     15       7.0508     -0.00000
     16       7.3430     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9658      1.00000
      2      -1.9433      1.00000
      3      -1.0635      1.00000
      4      -1.0170      1.00000
      5       0.0776      1.00000
      6       0.4491      1.00000
      7       1.7022      1.00000
      8       1.8923      1.00000
      9       2.5328      1.00000
     10       2.5762      1.00001
     11       4.2070     -0.00000
     12       5.0546     -0.00000
     13       5.2564     -0.00000
     14       6.1424     -0.00000
     15       7.0509     -0.00000
     16       7.3426     -0.00000
 Fermi energy:         3.2704915095

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8930      1.00000
      2      -9.9809      1.00000
      3      -8.6308      1.00000
      4      -6.7633      1.00000
      5      -4.3467      1.00000
      6      -1.5996      1.00000
      7       1.6033      1.00000
      8       4.6135     -0.00000
      9       5.4140     -0.00000
     10       7.9251     -0.00000
     11       7.9847     -0.00000
     12      11.8918      0.00000
     13      12.1769      0.00000
     14      16.0721      0.00000
     15      16.2842      0.00000
     16      16.5655      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4236      1.00000
      2      -9.5104      1.00000
      3      -8.1575      1.00000
      4      -6.2869      1.00000
      5      -3.8612      1.00000
      6      -1.1272      1.00000
      7       2.0810      1.00000
      8       5.0216     -0.00000
      9       5.8054     -0.00000
     10       8.2951     -0.00000
     11       8.3487     -0.00000
     12      11.3481      0.00000
     13      11.8396      0.00000
     14      12.2958      0.00000
     15      12.6755      0.00000
     16      13.2085      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4236      1.00000
      2      -9.5104      1.00000
      3      -8.1575      1.00000
      4      -6.2869      1.00000
      5      -3.8612      1.00000
      6      -1.1272      1.00000
      7       2.0810      1.00000
      8       5.0216     -0.00000
      9       5.8054     -0.00000
     10       8.2951     -0.00000
     11       8.3487     -0.00000
     12      11.3481      0.00000
     13      11.8395      0.00000
     14      12.2960      0.00000
     15      12.6759      0.00000
     16      13.1982      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4236      1.00000
      2      -9.5104      1.00000
      3      -8.1575      1.00000
      4      -6.2869      1.00000
      5      -3.8612      1.00000
      6      -1.1272      1.00000
      7       2.0810      1.00000
      8       5.0216     -0.00000
      9       5.8054     -0.00000
     10       8.2951     -0.00000
     11       8.3487     -0.00000
     12      11.3481      0.00000
     13      11.8395      0.00000
     14      12.2958      0.00000
     15      12.6747      0.00000
     16      13.1821      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0142      1.00000
      2      -8.0971      1.00000
      3      -6.7359      1.00000
      4      -4.8573      1.00000
      5      -2.4127      1.00000
      6       0.2768      1.00000
      7       3.4082      0.04415
      8       5.6577     -0.00000
      9       6.5468     -0.00000
     10       6.8808     -0.00000
     11       7.0539     -0.00000
     12       8.0636     -0.00000
     13       9.4026      0.00000
     14       9.5777      0.00000
     15       9.8033      0.00000
     16      11.6002      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0142      1.00000
      2      -8.0971      1.00000
      3      -6.7359      1.00000
      4      -4.8573      1.00000
      5      -2.4127      1.00000
      6       0.2768      1.00000
      7       3.4082      0.04415
      8       5.6577     -0.00000
      9       6.5468     -0.00000
     10       6.8808     -0.00000
     11       7.0539     -0.00000
     12       8.0636     -0.00000
     13       9.4026      0.00000
     14       9.5777      0.00000
     15       9.8033      0.00000
     16      11.5824      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0142      1.00000
      2      -8.0971      1.00000
      3      -6.7359      1.00000
      4      -4.8573      1.00000
      5      -2.4127      1.00000
      6       0.2768      1.00000
      7       3.4082      0.04415
      8       5.6577     -0.00000
      9       6.5467     -0.00000
     10       6.8808     -0.00000
     11       7.0539     -0.00000
     12       8.0636     -0.00000
     13       9.4026      0.00000
     14       9.5777      0.00000
     15       9.8033      0.00000
     16      11.7172      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6572      1.00000
      2      -5.7340      1.00000
      3      -4.3612      1.00000
      4      -2.4881      1.00000
      5      -0.1482      1.00000
      6       0.8757      1.00000
      7       1.8510      1.00000
      8       2.8359      1.00436
      9       3.3822      0.10272
     10       5.0689     -0.00000
     11       5.8029     -0.00000
     12       7.3092     -0.00000
     13       8.3315     -0.00000
     14       8.9469      0.00000
     15       9.5781      0.00000
     16      10.6144      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6572      1.00000
      2      -5.7340      1.00000
      3      -4.3612      1.00000
      4      -2.4881      1.00000
      5      -0.1482      1.00000
      6       0.8757      1.00000
      7       1.8510      1.00000
      8       2.8359      1.00436
      9       3.3822      0.10272
     10       5.0689     -0.00000
     11       5.8029     -0.00000
     12       7.3092     -0.00000
     13       8.3315     -0.00000
     14       8.9468      0.00000
     15       9.5782      0.00000
     16      10.8580      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6572      1.00000
      2      -5.7340      1.00000
      3      -4.3612      1.00000
      4      -2.4881      1.00000
      5      -0.1482      1.00000
      6       0.8757      1.00000
      7       1.8510      1.00000
      8       2.8359      1.00436
      9       3.3822      0.10273
     10       5.0689     -0.00000
     11       5.8029     -0.00000
     12       7.3092     -0.00000
     13       8.3315     -0.00000
     14       8.9469      0.00000
     15       9.5781      0.00000
     16      10.6145      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3514      1.00000
      2      -3.3269      1.00000
      3      -2.4319      1.00000
      4      -2.4259      1.00000
      5      -1.2936      1.00000
      6      -0.9063      1.00000
      7       0.6445      1.00000
      8       1.3786      1.00000
      9       3.3740      0.12065
     10       3.5286     -0.03492
     11       5.6661     -0.00000
     12       6.0127     -0.00000
     13       8.3955     -0.00000
     14       8.8534      0.00000
     15      10.3595      0.00000
     16      10.5401      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3514      1.00000
      2      -3.3269      1.00000
      3      -2.4319      1.00000
      4      -2.4259      1.00000
      5      -1.2936      1.00000
      6      -0.9063      1.00000
      7       0.6445      1.00000
      8       1.3786      1.00000
      9       3.3740      0.12066
     10       3.5286     -0.03492
     11       5.6661     -0.00000
     12       6.0127     -0.00000
     13       8.3955     -0.00000
     14       8.8534      0.00000
     15      10.2563      0.00000
     16      10.5465      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3514      1.00000
      2      -3.3269      1.00000
      3      -2.4319      1.00000
      4      -2.4259      1.00000
      5      -1.2936      1.00000
      6      -0.9063      1.00000
      7       0.6445      1.00000
      8       1.3786      1.00000
      9       3.3739      0.12068
     10       3.5286     -0.03492
     11       5.6661     -0.00000
     12       6.0127     -0.00000
     13       8.3955     -0.00000
     14       8.8534      0.00000
     15      10.5106      0.00000
     16      11.1294      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4845      1.00000
      2      -8.5686      1.00000
      3      -7.2103      1.00000
      4      -5.3341      1.00000
      5      -2.8940      1.00000
      6      -0.1865      1.00000
      7       2.9981      1.03308
      8       5.7834     -0.00000
      9       6.5696     -0.00000
     10       8.5597     -0.00000
     11       8.6773     -0.00000
     12       9.3275      0.00000
     13       9.4688      0.00000
     14       9.7043      0.00000
     15       9.9071      0.00000
     16      10.6201      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4845      1.00000
      2      -8.5686      1.00000
      3      -7.2103      1.00000
      4      -5.3341      1.00000
      5      -2.8940      1.00000
      6      -0.1865      1.00000
      7       2.9981      1.03308
      8       5.7834     -0.00000
      9       6.5696     -0.00000
     10       8.5597     -0.00000
     11       8.6773     -0.00000
     12       9.3275      0.00000
     13       9.4687      0.00000
     14       9.7043      0.00000
     15       9.9082      0.00000
     16      10.6879      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4845      1.00000
      2      -8.5686      1.00000
      3      -7.2103      1.00000
      4      -5.3341      1.00000
      5      -2.8940      1.00000
      6      -0.1865      1.00000
      7       2.9981      1.03308
      8       5.7834     -0.00000
      9       6.5696     -0.00000
     10       8.5597     -0.00000
     11       8.6773     -0.00000
     12       9.3275      0.00000
     13       9.4687      0.00000
     14       9.7044      0.00000
     15       9.9070      0.00000
     16      10.6358      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6035      1.00000
      2      -6.6816      1.00000
      3      -5.3125      1.00000
      4      -3.4323      1.00000
      5      -0.9935      1.00000
      6       1.6095      1.00000
      7       3.5570     -0.03093
      8       4.5038     -0.00000
      9       5.1337     -0.00000
     10       5.9199     -0.00000
     11       6.9422     -0.00000
     12       7.4368     -0.00000
     13       7.8240     -0.00000
     14       8.1503     -0.00000
     15       8.2569     -0.00000
     16       9.5743      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6035      1.00000
      2      -6.6816      1.00000
      3      -5.3125      1.00000
      4      -3.4323      1.00000
      5      -0.9935      1.00000
      6       1.6095      1.00000
      7       3.5570     -0.03093
      8       4.5038     -0.00000
      9       5.1337     -0.00000
     10       5.9199     -0.00000
     11       6.9422     -0.00000
     12       7.4368     -0.00000
     13       7.8239     -0.00000
     14       8.1503     -0.00000
     15       8.2569     -0.00000
     16       9.2854      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6035      1.00000
      2      -6.6816      1.00000
      3      -5.3125      1.00000
      4      -3.4323      1.00000
      5      -0.9935      1.00000
      6       1.6095      1.00000
      7       3.5570     -0.03093
      8       4.5038     -0.00000
      9       5.1337     -0.00000
     10       5.9199     -0.00000
     11       6.9422     -0.00000
     12       7.4368     -0.00000
     13       7.8240     -0.00000
     14       8.1503     -0.00000
     15       8.2571     -0.00000
     16       9.6303      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6035      1.00000
      2      -6.6816      1.00000
      3      -5.3125      1.00000
      4      -3.4323      1.00000
      5      -0.9935      1.00000
      6       1.6095      1.00000
      7       3.5570     -0.03093
      8       4.5038     -0.00000
      9       5.1337     -0.00000
     10       5.9199     -0.00000
     11       6.9422     -0.00000
     12       7.4368     -0.00000
     13       7.8240     -0.00000
     14       8.1503     -0.00000
     15       8.2568     -0.00000
     16       9.2939      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6035      1.00000
      2      -6.6816      1.00000
      3      -5.3125      1.00000
      4      -3.4323      1.00000
      5      -0.9935      1.00000
      6       1.6095      1.00000
      7       3.5570     -0.03093
      8       4.5038     -0.00000
      9       5.1337     -0.00000
     10       5.9199     -0.00000
     11       6.9422     -0.00000
     12       7.4368     -0.00000
     13       7.8240     -0.00000
     14       8.1503     -0.00000
     15       8.2569     -0.00000
     16       9.2890      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6035      1.00000
      2      -6.6816      1.00000
      3      -5.3125      1.00000
      4      -3.4323      1.00000
      5      -0.9935      1.00000
      6       1.6095      1.00000
      7       3.5570     -0.03093
      8       4.5038     -0.00000
      9       5.1337     -0.00000
     10       5.9199     -0.00000
     11       6.9422     -0.00000
     12       7.4368     -0.00000
     13       7.8242     -0.00000
     14       8.1505     -0.00000
     15       8.2574     -0.00000
     16       9.7880      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7690      1.00000
      2      -3.8431      1.00000
      3      -2.4754      1.00000
      4      -1.0053      1.00000
      5      -0.7171      1.00000
      6      -0.0801      1.00000
      7       1.2880      1.00000
      8       2.2192      1.00000
      9       3.3116      0.33376
     10       4.4852     -0.00000
     11       5.4190     -0.00000
     12       6.2524     -0.00000
     13       7.1184     -0.00000
     14       7.7467     -0.00000
     15       8.1505     -0.00000
     16       8.5661     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7690      1.00000
      2      -3.8431      1.00000
      3      -2.4754      1.00000
      4      -1.0053      1.00000
      5      -0.7171      1.00000
      6      -0.0801      1.00000
      7       1.2880      1.00000
      8       2.2192      1.00000
      9       3.3116      0.33377
     10       4.4851     -0.00000
     11       5.4190     -0.00000
     12       6.2524     -0.00000
     13       7.1184     -0.00000
     14       7.7467     -0.00000
     15       8.1505     -0.00000
     16       8.5656     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7690      1.00000
      2      -3.8431      1.00000
      3      -2.4754      1.00000
      4      -1.0053      1.00000
      5      -0.7171      1.00000
      6      -0.0801      1.00000
      7       1.2880      1.00000
      8       2.2192      1.00000
      9       3.3116      0.33378
     10       4.4851     -0.00000
     11       5.4190     -0.00000
     12       6.2524     -0.00000
     13       7.1184     -0.00000
     14       7.7468     -0.00000
     15       8.1505     -0.00000
     16       8.5655     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7690      1.00000
      2      -3.8431      1.00000
      3      -2.4754      1.00000
      4      -1.0053      1.00000
      5      -0.7171      1.00000
      6      -0.0801      1.00000
      7       1.2880      1.00000
      8       2.2192      1.00000
      9       3.3116      0.33376
     10       4.4851     -0.00000
     11       5.4190     -0.00000
     12       6.2524     -0.00000
     13       7.1184     -0.00000
     14       7.7467     -0.00000
     15       8.1505     -0.00000
     16       8.5656     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7690      1.00000
      2      -3.8431      1.00000
      3      -2.4754      1.00000
      4      -1.0053      1.00000
      5      -0.7171      1.00000
      6      -0.0801      1.00000
      7       1.2880      1.00000
      8       2.2192      1.00000
      9       3.3116      0.33378
     10       4.4851     -0.00000
     11       5.4190     -0.00000
     12       6.2524     -0.00000
     13       7.1184     -0.00000
     14       7.7467     -0.00000
     15       8.1505     -0.00000
     16       8.5656     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7690      1.00000
      2      -3.8431      1.00000
      3      -2.4754      1.00000
      4      -1.0053      1.00000
      5      -0.7171      1.00000
      6      -0.0801      1.00000
      7       1.2880      1.00000
      8       2.2192      1.00000
      9       3.3116      0.33377
     10       4.4851     -0.00000
     11       5.4190     -0.00000
     12       6.2524     -0.00000
     13       7.1184     -0.00000
     14       7.7467     -0.00000
     15       8.1505     -0.00000
     16       8.5656     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2493      1.00000
      2      -4.3198      1.00000
      3      -2.9446      1.00000
      4      -1.0993      1.00000
      5       1.1269      1.00000
      6       2.0862      1.00000
      7       2.2550      1.00000
      8       2.9746      1.02828
      9       3.4713     -0.02516
     10       4.2368     -0.00000
     11       4.4841     -0.00000
     12       4.8391     -0.00000
     13       6.2024     -0.00000
     14       6.8455     -0.00000
     15       7.2357     -0.00000
     16       8.6944     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2493      1.00000
      2      -4.3198      1.00000
      3      -2.9446      1.00000
      4      -1.0993      1.00000
      5       1.1269      1.00000
      6       2.0862      1.00000
      7       2.2550      1.00000
      8       2.9746      1.02828
      9       3.4713     -0.02516
     10       4.2368     -0.00000
     11       4.4841     -0.00000
     12       4.8391     -0.00000
     13       6.2024     -0.00000
     14       6.8455     -0.00000
     15       7.2357     -0.00000
     16       8.6883     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2493      1.00000
      2      -4.3198      1.00000
      3      -2.9446      1.00000
      4      -1.0993      1.00000
      5       1.1269      1.00000
      6       2.0862      1.00000
      7       2.2550      1.00000
      8       2.9746      1.02828
      9       3.4713     -0.02516
     10       4.2368     -0.00000
     11       4.4841     -0.00000
     12       4.8391     -0.00000
     13       6.2024     -0.00000
     14       6.8455     -0.00000
     15       7.2357     -0.00000
     16       8.6848     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9660      1.00000
      2      -1.9435      1.00000
      3      -1.0637      1.00000
      4      -1.0172      1.00000
      5       0.0774      1.00000
      6       0.4489      1.00000
      7       1.7021      1.00000
      8       1.8919      1.00000
      9       2.5324      1.00000
     10       2.5759      1.00001
     11       4.2068     -0.00000
     12       5.0543     -0.00000
     13       5.2562     -0.00000
     14       6.1420     -0.00000
     15       7.0506     -0.00000
     16       7.3427     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9660      1.00000
      2      -1.9435      1.00000
      3      -1.0637      1.00000
      4      -1.0172      1.00000
      5       0.0774      1.00000
      6       0.4489      1.00000
      7       1.7021      1.00000
      8       1.8919      1.00000
      9       2.5324      1.00000
     10       2.5759      1.00001
     11       4.2068     -0.00000
     12       5.0543     -0.00000
     13       5.2562     -0.00000
     14       6.1420     -0.00000
     15       7.0506     -0.00000
     16       7.3425     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9660      1.00000
      2      -1.9435      1.00000
      3      -1.0637      1.00000
      4      -1.0172      1.00000
      5       0.0774      1.00000
      6       0.4489      1.00000
      7       1.7021      1.00000
      8       1.8919      1.00000
      9       2.5324      1.00000
     10       2.5759      1.00001
     11       4.2068     -0.00000
     12       5.0543     -0.00000
     13       5.2562     -0.00000
     14       6.1420     -0.00000
     15       7.0506     -0.00000
     16       7.3425     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.066  13.768  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.768  23.497  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.768   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.768  23.497   0.000  -0.003   0.000   0.000  -0.009  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469   0.000   0.000  15.767   0.000
  0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.415 -61.649   0.000  -0.140   0.000  -0.000  -0.014  -0.000
-61.649  32.930  -0.000   0.065  -0.000   0.000   0.009   0.000
  0.000  -0.000   2.078  -0.000  -0.000  -0.322   0.000   0.000
 -0.140   0.065  -0.000   1.756  -0.000   0.000  -0.269   0.000
  0.000  -0.000  -0.000  -0.000   2.078   0.000   0.000  -0.322
 -0.000   0.000  -0.322   0.000   0.000   0.050  -0.000  -0.000
 -0.014   0.009   0.000  -0.269   0.000  -0.000   0.041  -0.000
 -0.000   0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.005   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     55.3450: real time     55.5400
    FORNL :  cpu time      0.2272: real time      0.2289
    FORCOR:  cpu time      1.2515: real time      1.2543
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.468E-05 0.475E-05 0.182E+03   0.505E-13 0.258E-13 -.181E+03   -.490E-05 -.331E-05 -.119E+01
   -.446E-05 -.201E-05 0.913E+02   -.442E-14 0.406E-14 -.910E+02   0.574E-05 0.167E-05 -.123E+00
   -.677E-06 0.175E-04 -.305E+00   -.142E-12 -.851E-13 0.358E+00   0.284E-06 -.181E-04 -.930E-01
   0.300E-04 -.102E-04 -.930E+02   0.142E-12 0.771E-13 0.925E+02   -.342E-04 0.119E-04 0.501E+00
   0.156E-04 0.480E-05 -.180E+03   -.413E-13 -.184E-13 0.180E+03   -.166E-04 -.726E-05 0.903E+00
 -----------------------------------------------------------------------------------------------
   0.490E-04 0.164E-04 -.814E-03   0.439E-14 0.346E-14 -.568E-13   -.496E-04 -.151E-04 -.884E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001      0.000002     -0.165865
      0.00000      0.00000      2.33311         0.000002     -0.000000      0.139100
      1.42873      0.82488      4.66621         0.000000     -0.000000     -0.037281
      2.85746      1.64976      6.98233        -0.000003      0.000001      0.026320
      0.00000      0.00000      9.37621        -0.000000     -0.000002      0.037726
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000001     -0.001656


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82548755 eV

  energy  without entropy=      -13.82554492  energy(sigma->0) =      -13.82550667
 
 d Force = 0.6671850E-03[ 0.507E-03, 0.827E-03]  d Energy = 0.6370805E-03 0.301E-04
 d Force = 0.2317208E+01[ 0.231E+01, 0.232E+01]  d Ewald  = 0.2317208E+01-0.246E-06


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


    POTLOK:  cpu time      1.2516: real time      1.2545


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.102E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.7315
 eigenvalue spectrum of G is  6.7315


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


    WAVPRE:  cpu time      0.0041: real time      0.0570
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0337: real time      0.0338
    POTLOK:  cpu time      1.2515: real time      1.2544
    EDDIAG:  cpu time     77.6993: real time     77.9861
    CHARGE:  cpu time      0.0953: real time      0.0958
 writing wavefunctions
     LOOP+:  cpu time   1007.0319: real time   1011.0943


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


    POTLOK:  cpu time      0.4578: real time      0.4591
    SETDIJ:  cpu time      0.7948: real time      0.7963
    TRIAL :  cpu time     77.8101: real time     78.1032
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0957: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time     79.1629: real time     79.5307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2090921E-02  (-0.1487201E-02)
 number of electron      15.0000000 magnetization      -0.0005362
 augmentation part       -0.0004898 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.84115167
  -Hartree energ DENC   =      -696.29933024
  -exchange      EXHF   =        33.24774852
  -V(xc)+E(xc)   XCENC  =       -83.55331313
  PAW double counting   =     99991.13430606   -99890.17206957
  entropy T*S    EENTRO =        -0.00003272
  eigenvalues    EBANDS =       -34.60327556
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82338705 eV

  energy without entropy =      -13.82335433  energy(sigma->0) =      -13.82337614
  exchange ACFDT corr.  =        -0.00636595  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4588
    SETDIJ:  cpu time      0.7946: real time      0.7962
    TRIAL :  cpu time     77.9631: real time     78.2518
    CORREC:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0962: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time     79.3131: real time     79.6052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1087265E-02  (-0.1043713E-02)
 number of electron      15.0000000 magnetization      -0.0005411
 augmentation part       -0.0004884 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.84115167
  -Hartree energ DENC   =      -695.80830236
  -exchange      EXHF   =        33.24487935
  -V(xc)+E(xc)   XCENC  =       -83.55433420
  PAW double counting   =     99981.21052253   -99880.24828228
  entropy T*S    EENTRO =        -0.00004571
  eigenvalues    EBANDS =       -35.09146056
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82447431 eV

  energy without entropy =      -13.82442860  energy(sigma->0) =      -13.82445907
  exchange ACFDT corr.  =        -0.00652417  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4589
    SETDIJ:  cpu time      0.7968: real time      0.7983
    TRIAL :  cpu time     77.9685: real time     78.2704
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0962: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time     79.3208: real time     79.6260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7387559E-03  (-0.5236063E-03)
 number of electron      15.0000000 magnetization      -0.0005470
 augmentation part       -0.0004911 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.84115167
  -Hartree energ DENC   =      -695.50239631
  -exchange      EXHF   =        33.24239425
  -V(xc)+E(xc)   XCENC  =       -83.55522587
  PAW double counting   =     99974.84195344   -99873.87967397
  entropy T*S    EENTRO =        -0.00002721
  eigenvalues    EBANDS =       -35.39475481
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82521307 eV

  energy without entropy =      -13.82518585  energy(sigma->0) =      -13.82520399
  exchange ACFDT corr.  =        -0.00642829  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7950: real time      0.7966
    TRIAL :  cpu time     77.8380: real time     78.1407
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0956: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time     79.1881: real time     79.4942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3590953E-03  (-0.2814158E-03)
 number of electron      15.0000000 magnetization      -0.0005534
 augmentation part       -0.0004968 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.84115167
  -Hartree energ DENC   =      -695.53820814
  -exchange      EXHF   =        33.24156400
  -V(xc)+E(xc)   XCENC  =       -83.55553684
  PAW double counting   =     99975.70012873   -99874.73788304
  entropy T*S    EENTRO =        -0.00001776
  eigenvalues    EBANDS =       -35.35814558
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82557216 eV

  energy without entropy =      -13.82555440  energy(sigma->0) =      -13.82556624
  exchange ACFDT corr.  =        -0.00641115  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7949: real time      0.7964
    TRIAL :  cpu time     78.1049: real time     78.4025
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0955: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time     79.4547: real time     79.7557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1947295E-03  (-0.1426789E-03)
 number of electron      15.0000000 magnetization      -0.0005601
 augmentation part       -0.0005011 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.84115167
  -Hartree energ DENC   =      -695.66517487
  -exchange      EXHF   =        33.24180481
  -V(xc)+E(xc)   XCENC  =       -83.55547213
  PAW double counting   =     99982.38028024   -99881.41811816
  entropy T*S    EENTRO =        -0.00003122
  eigenvalues    EBANDS =       -35.23160493
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82576689 eV

  energy without entropy =      -13.82573567  energy(sigma->0) =      -13.82575648
  exchange ACFDT corr.  =        -0.00639778  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4581
    SETDIJ:  cpu time      0.7939: real time      0.7955
    TRIAL :  cpu time     78.0229: real time     78.3174
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0953: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time     79.3707: real time     79.6686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1041796E-03  (-0.7719919E-04)
 number of electron      15.0000000 magnetization      -0.0005671
 augmentation part       -0.0005014 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.84115167
  -Hartree energ DENC   =      -695.70061561
  -exchange      EXHF   =        33.24224249
  -V(xc)+E(xc)   XCENC  =       -83.55533382
  PAW double counting   =     99993.75520597   -99892.79317141
  entropy T*S    EENTRO =        -0.00005206
  eigenvalues    EBANDS =       -35.19670338
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82587107 eV

  energy without entropy =      -13.82581901  energy(sigma->0) =      -13.82585372
  exchange ACFDT corr.  =        -0.00640714  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4581
    SETDIJ:  cpu time      0.7940: real time      0.7956
    TRIAL :  cpu time     77.9465: real time     78.2417
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0957: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time     79.2948: real time     79.5934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5146739E-04  (-0.3535061E-04)
 number of electron      15.0000000 magnetization      -0.0005742
 augmentation part       -0.0004979 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.84115167
  -Hartree energ DENC   =      -695.67629859
  -exchange      EXHF   =        33.24254751
  -V(xc)+E(xc)   XCENC  =       -83.55523277
  PAW double counting   =    100007.54122482   -99906.57928648
  entropy T*S    EENTRO =        -0.00006417
  eigenvalues    EBANDS =       -35.22136089
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82592254 eV

  energy without entropy =      -13.82585837  energy(sigma->0) =      -13.82590115
  exchange ACFDT corr.  =        -0.00642490  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4581
    SETDIJ:  cpu time      0.7944: real time      0.7959
    TRIAL :  cpu time     77.8536: real time     78.1535
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0959: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time     79.2023: real time     79.5056

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2712309E-04  (-0.2529871E-04)
 number of electron      15.0000000 magnetization      -0.0005813
 augmentation part       -0.0004913 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.84115167
  -Hartree energ DENC   =      -695.67424753
  -exchange      EXHF   =        33.24273482
  -V(xc)+E(xc)   XCENC  =       -83.55516500
  PAW double counting   =    100021.74314015   -99920.78112992
  entropy T*S    EENTRO =        -0.00006686
  eigenvalues    EBANDS =       -35.22375394
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82594966 eV

  energy without entropy =      -13.82588280  energy(sigma->0) =      -13.82592737
  exchange ACFDT corr.  =        -0.00643571  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4592
    SETDIJ:  cpu time      0.7963: real time      0.7978
    TRIAL :  cpu time     77.8773: real time     78.1817
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0963: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time     79.2297: real time     79.5374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1954258E-04  (-0.1558231E-04)
 number of electron      15.0000000 magnetization      -0.0005886
 augmentation part       -0.0004837 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.84115167
  -Hartree energ DENC   =      -695.69845878
  -exchange      EXHF   =        33.24279882
  -V(xc)+E(xc)   XCENC  =       -83.55513754
  PAW double counting   =    100036.33032811   -99935.36829096
  entropy T*S    EENTRO =        -0.00006854
  eigenvalues    EBANDS =       -35.19967791
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82596920 eV

  energy without entropy =      -13.82590067  energy(sigma->0) =      -13.82594636
  exchange ACFDT corr.  =        -0.00643786  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4585
    SETDIJ:  cpu time      0.7961: real time      0.7976
    TRIAL :  cpu time     77.7937: real time     78.0950
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0956: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time     79.1443: real time     79.4489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1158649E-04  (-0.7632482E-05)
 number of electron      15.0000000 magnetization      -0.0005959
 augmentation part       -0.0004767 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.84115167
  -Hartree energ DENC   =      -695.70910883
  -exchange      EXHF   =        33.24273346
  -V(xc)+E(xc)   XCENC  =       -83.55515721
  PAW double counting   =    100049.99704523   -99949.03500876
  entropy T*S    EENTRO =        -0.00007362
  eigenvalues    EBANDS =       -35.18895207
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82598079 eV

  energy without entropy =      -13.82590717  energy(sigma->0) =      -13.82595625
  exchange ACFDT corr.  =        -0.00643903  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7955: real time      0.7970
    TRIAL :  cpu time     78.0612: real time     78.3699
    CORREC:  cpu time      0.0014: real time      0.0014
    EDDIAG:  cpu time     77.6938: real time     78.0000
    CHARGE:  cpu time      0.0958: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time    157.1053: real time    157.7235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5789803E-05  (-0.4140030E-05)
 number of electron      15.0000000 magnetization      -0.0006032
 augmentation part       -0.0004711 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.84115167
  -Hartree energ DENC   =      -695.69501176
  -exchange      EXHF   =        33.24252694
  -V(xc)+E(xc)   XCENC  =       -83.55519773
  PAW double counting   =    100061.85273125   -99960.89069165
  entropy T*S    EENTRO =        -0.00007964
  eigenvalues    EBANDS =       -35.20289003
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82598658 eV

  energy without entropy =      -13.82590694  energy(sigma->0) =      -13.82596003
  exchange ACFDT corr.  =        -0.00644379  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0677


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8849       2 -69.7673       3 -69.8474       4 -69.7764       5 -69.9202
 
 
 
 E-fermi :   3.2701     XC(G=0):  -5.1242     alpha+bet : -8.9779

 Fermi energy:         3.2701122419

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8842      1.00000
      2      -9.9719      1.00000
      3      -8.6256      1.00000
      4      -6.7640      1.00000
      5      -4.3535      1.00000
      6      -1.6012      1.00000
      7       1.5924      1.00000
      8       4.6036     -0.00000
      9       5.4128     -0.00000
     10       7.9232     -0.00000
     11       7.9800     -0.00000
     12      11.8907      0.00000
     13      12.1723      0.00000
     14      16.0761      0.00000
     15      16.1900      0.00000
     16      16.2948      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4148      1.00000
      2      -9.5013      1.00000
      3      -8.1523      1.00000
      4      -6.2875      1.00000
      5      -3.8680      1.00000
      6      -1.1289      1.00000
      7       2.0701      1.00000
      8       5.0119     -0.00000
      9       5.8042     -0.00000
     10       8.2932     -0.00000
     11       8.3443     -0.00000
     12      11.3553      0.00000
     13      11.8461      0.00000
     14      12.2938      0.00000
     15      12.6733      0.00000
     16      13.1892      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4148      1.00000
      2      -9.5013      1.00000
      3      -8.1523      1.00000
      4      -6.2875      1.00000
      5      -3.8680      1.00000
      6      -1.1289      1.00000
      7       2.0701      1.00000
      8       5.0119     -0.00000
      9       5.8042     -0.00000
     10       8.2932     -0.00000
     11       8.3443     -0.00000
     12      11.3553      0.00000
     13      11.8461      0.00000
     14      12.2938      0.00000
     15      12.6735      0.00000
     16      13.1906      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4148      1.00000
      2      -9.5013      1.00000
      3      -8.1523      1.00000
      4      -6.2875      1.00000
      5      -3.8680      1.00000
      6      -1.1289      1.00000
      7       2.0701      1.00000
      8       5.0119     -0.00000
      9       5.8042     -0.00000
     10       8.2932     -0.00000
     11       8.3443     -0.00000
     12      11.3553      0.00000
     13      11.8461      0.00000
     14      12.2938      0.00000
     15      12.6731      0.00000
     16      13.1882      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0054      1.00000
      2      -8.0879      1.00000
      3      -6.7305      1.00000
      4      -4.8578      1.00000
      5      -2.4196      1.00000
      6       0.2752      1.00000
      7       3.3985      0.06042
      8       5.6597     -0.00000
      9       6.5445     -0.00000
     10       6.8873     -0.00000
     11       7.0533     -0.00000
     12       8.0690     -0.00000
     13       9.4010      0.00000
     14       9.5749      0.00000
     15       9.8014      0.00000
     16      11.5958      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0054      1.00000
      2      -8.0879      1.00000
      3      -6.7305      1.00000
      4      -4.8578      1.00000
      5      -2.4196      1.00000
      6       0.2752      1.00000
      7       3.3985      0.06042
      8       5.6597     -0.00000
      9       6.5445     -0.00000
     10       6.8873     -0.00000
     11       7.0533     -0.00000
     12       8.0690     -0.00000
     13       9.4010      0.00000
     14       9.5749      0.00000
     15       9.8014      0.00000
     16      11.5848      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0054      1.00000
      2      -8.0879      1.00000
      3      -6.7305      1.00000
      4      -4.8578      1.00000
      5      -2.4196      1.00000
      6       0.2752      1.00000
      7       3.3985      0.06042
      8       5.6597     -0.00000
      9       6.5445     -0.00000
     10       6.8873     -0.00000
     11       7.0533     -0.00000
     12       8.0690     -0.00000
     13       9.4010      0.00000
     14       9.5749      0.00000
     15       9.8014      0.00000
     16      11.5788      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6482      1.00000
      2      -5.7245      1.00000
      3      -4.3554      1.00000
      4      -2.4880      1.00000
      5      -0.1531      1.00000
      6       0.8838      1.00000
      7       1.8578      1.00000
      8       2.8366      1.00451
      9       3.3879      0.08526
     10       5.0694     -0.00000
     11       5.7932     -0.00000
     12       7.3033     -0.00000
     13       8.3225     -0.00000
     14       8.9459      0.00000
     15       9.5773      0.00000
     16      10.6511      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6482      1.00000
      2      -5.7245      1.00000
      3      -4.3554      1.00000
      4      -2.4880      1.00000
      5      -0.1531      1.00000
      6       0.8838      1.00000
      7       1.8578      1.00000
      8       2.8366      1.00451
      9       3.3879      0.08525
     10       5.0694     -0.00000
     11       5.7932     -0.00000
     12       7.3033     -0.00000
     13       8.3225     -0.00000
     14       8.9459      0.00000
     15       9.5773      0.00000
     16      10.7744      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6482      1.00000
      2      -5.7245      1.00000
      3      -4.3554      1.00000
      4      -2.4880      1.00000
      5      -0.1531      1.00000
      6       0.8838      1.00000
      7       1.8578      1.00000
      8       2.8366      1.00451
      9       3.3879      0.08525
     10       5.0694     -0.00000
     11       5.7932     -0.00000
     12       7.3033     -0.00000
     13       8.3225     -0.00000
     14       8.9458      0.00000
     15       9.5773      0.00000
     16      10.6143      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3425      1.00000
      2      -3.3178      1.00000
      3      -2.4218      1.00000
      4      -2.4165      1.00000
      5      -1.2865      1.00000
      6      -0.9005      1.00000
      7       0.6450      1.00000
      8       1.3784      1.00000
      9       3.3673      0.13609
     10       3.5225     -0.03524
     11       5.6651     -0.00000
     12       6.0109     -0.00000
     13       8.3857     -0.00000
     14       8.8468      0.00000
     15      10.2447      0.00000
     16      10.5287      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3425      1.00000
      2      -3.3178      1.00000
      3      -2.4218      1.00000
      4      -2.4165      1.00000
      5      -1.2865      1.00000
      6      -0.9005      1.00000
      7       0.6450      1.00000
      8       1.3784      1.00000
      9       3.3673      0.13609
     10       3.5225     -0.03524
     11       5.6651     -0.00000
     12       6.0109     -0.00000
     13       8.3857     -0.00000
     14       8.8468      0.00000
     15      10.2267      0.00000
     16      10.5195      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3425      1.00000
      2      -3.3178      1.00000
      3      -2.4218      1.00000
      4      -2.4165      1.00000
      5      -1.2865      1.00000
      6      -0.9005      1.00000
      7       0.6450      1.00000
      8       1.3784      1.00000
      9       3.3673      0.13607
     10       3.5225     -0.03524
     11       5.6651     -0.00000
     12       6.0109     -0.00000
     13       8.3857     -0.00000
     14       8.8468      0.00000
     15      10.3935      0.00000
     16      10.5584      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4756      1.00000
      2      -8.5595      1.00000
      3      -7.2050      1.00000
      4      -5.3347      1.00000
      5      -2.9008      1.00000
      6      -0.1882      1.00000
      7       2.9876      1.03145
      8       5.7747     -0.00000
      9       6.5685     -0.00000
     10       8.5629     -0.00000
     11       8.6822     -0.00000
     12       9.3303      0.00000
     13       9.4701      0.00000
     14       9.7114      0.00000
     15       9.9126      0.00000
     16      10.6259      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4756      1.00000
      2      -8.5595      1.00000
      3      -7.2050      1.00000
      4      -5.3347      1.00000
      5      -2.9008      1.00000
      6      -0.1882      1.00000
      7       2.9876      1.03145
      8       5.7747     -0.00000
      9       6.5685     -0.00000
     10       8.5629     -0.00000
     11       8.6822     -0.00000
     12       9.3303      0.00000
     13       9.4700      0.00000
     14       9.7114      0.00000
     15       9.9126      0.00000
     16      10.6318      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4756      1.00000
      2      -8.5595      1.00000
      3      -7.2050      1.00000
      4      -5.3347      1.00000
      5      -2.9008      1.00000
      6      -0.1882      1.00000
      7       2.9876      1.03145
      8       5.7747     -0.00000
      9       6.5685     -0.00000
     10       8.5629     -0.00000
     11       8.6822     -0.00000
     12       9.3303      0.00000
     13       9.4701      0.00000
     14       9.7114      0.00000
     15       9.9126      0.00000
     16      10.6260      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5945      1.00000
      2      -6.6723      1.00000
      3      -5.3069      1.00000
      4      -3.4326      1.00000
      5      -1.0000      1.00000
      6       1.6086      1.00000
      7       3.5630     -0.02927
      8       4.5090     -0.00000
      9       5.1307     -0.00000
     10       5.9255     -0.00000
     11       6.9448     -0.00000
     12       7.4382     -0.00000
     13       7.8231     -0.00000
     14       8.1525     -0.00000
     15       8.2571     -0.00000
     16       9.2864      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5945      1.00000
      2      -6.6723      1.00000
      3      -5.3069      1.00000
      4      -3.4326      1.00000
      5      -1.0000      1.00000
      6       1.6086      1.00000
      7       3.5630     -0.02927
      8       4.5090     -0.00000
      9       5.1307     -0.00000
     10       5.9255     -0.00000
     11       6.9448     -0.00000
     12       7.4382     -0.00000
     13       7.8230     -0.00000
     14       8.1525     -0.00000
     15       8.2571     -0.00000
     16       9.2864      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5945      1.00000
      2      -6.6723      1.00000
      3      -5.3069      1.00000
      4      -3.4326      1.00000
      5      -1.0000      1.00000
      6       1.6086      1.00000
      7       3.5630     -0.02927
      8       4.5090     -0.00000
      9       5.1307     -0.00000
     10       5.9255     -0.00000
     11       6.9448     -0.00000
     12       7.4382     -0.00000
     13       7.8230     -0.00000
     14       8.1525     -0.00000
     15       8.2571     -0.00000
     16       9.2863      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5945      1.00000
      2      -6.6723      1.00000
      3      -5.3069      1.00000
      4      -3.4326      1.00000
      5      -1.0000      1.00000
      6       1.6086      1.00000
      7       3.5630     -0.02927
      8       4.5090     -0.00000
      9       5.1307     -0.00000
     10       5.9255     -0.00000
     11       6.9448     -0.00000
     12       7.4382     -0.00000
     13       7.8230     -0.00000
     14       8.1526     -0.00000
     15       8.2571     -0.00000
     16       9.9659      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5945      1.00000
      2      -6.6723      1.00000
      3      -5.3069      1.00000
      4      -3.4326      1.00000
      5      -1.0000      1.00000
      6       1.6086      1.00000
      7       3.5630     -0.02927
      8       4.5090     -0.00000
      9       5.1307     -0.00000
     10       5.9255     -0.00000
     11       6.9448     -0.00000
     12       7.4382     -0.00000
     13       7.8230     -0.00000
     14       8.1525     -0.00000
     15       8.2571     -0.00000
     16       9.2868      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5945      1.00000
      2      -6.6723      1.00000
      3      -5.3069      1.00000
      4      -3.4326      1.00000
      5      -1.0000      1.00000
      6       1.6086      1.00000
      7       3.5630     -0.02927
      8       4.5090     -0.00000
      9       5.1307     -0.00000
     10       5.9255     -0.00000
     11       6.9448     -0.00000
     12       7.4382     -0.00000
     13       7.8230     -0.00000
     14       8.1525     -0.00000
     15       8.2571     -0.00000
     16       9.2885      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7600      1.00000
      2      -3.8335      1.00000
      3      -2.4693      1.00000
      4      -0.9967      1.00000
      5      -0.7150      1.00000
      6      -0.0719      1.00000
      7       1.2914      1.00000
      8       2.2158      1.00000
      9       3.3118      0.32773
     10       4.4844     -0.00000
     11       5.4160     -0.00000
     12       6.2573     -0.00000
     13       7.1221     -0.00000
     14       7.7420     -0.00000
     15       8.1482     -0.00000
     16       8.5694     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7600      1.00000
      2      -3.8335      1.00000
      3      -2.4693      1.00000
      4      -0.9967      1.00000
      5      -0.7150      1.00000
      6      -0.0719      1.00000
      7       1.2914      1.00000
      8       2.2158      1.00000
      9       3.3118      0.32773
     10       4.4844     -0.00000
     11       5.4160     -0.00000
     12       6.2573     -0.00000
     13       7.1221     -0.00000
     14       7.7420     -0.00000
     15       8.1482     -0.00000
     16       8.5693     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7600      1.00000
      2      -3.8335      1.00000
      3      -2.4693      1.00000
      4      -0.9967      1.00000
      5      -0.7150      1.00000
      6      -0.0719      1.00000
      7       1.2914      1.00000
      8       2.2158      1.00000
      9       3.3118      0.32772
     10       4.4844     -0.00000
     11       5.4160     -0.00000
     12       6.2573     -0.00000
     13       7.1221     -0.00000
     14       7.7420     -0.00000
     15       8.1482     -0.00000
     16       8.5694     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7600      1.00000
      2      -3.8335      1.00000
      3      -2.4693      1.00000
      4      -0.9967      1.00000
      5      -0.7150      1.00000
      6      -0.0719      1.00000
      7       1.2914      1.00000
      8       2.2158      1.00000
      9       3.3118      0.32773
     10       4.4844     -0.00000
     11       5.4160     -0.00000
     12       6.2573     -0.00000
     13       7.1221     -0.00000
     14       7.7420     -0.00000
     15       8.1482     -0.00000
     16       8.5693     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7600      1.00000
      2      -3.8335      1.00000
      3      -2.4693      1.00000
      4      -0.9967      1.00000
      5      -0.7150      1.00000
      6      -0.0719      1.00000
      7       1.2914      1.00000
      8       2.2158      1.00000
      9       3.3118      0.32772
     10       4.4844     -0.00000
     11       5.4160     -0.00000
     12       6.2573     -0.00000
     13       7.1221     -0.00000
     14       7.7420     -0.00000
     15       8.1482     -0.00000
     16       8.5693     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7600      1.00000
      2      -3.8335      1.00000
      3      -2.4693      1.00000
      4      -0.9967      1.00000
      5      -0.7150      1.00000
      6      -0.0719      1.00000
      7       1.2914      1.00000
      8       2.2158      1.00000
      9       3.3118      0.32773
     10       4.4844     -0.00000
     11       5.4160     -0.00000
     12       6.2573     -0.00000
     13       7.1221     -0.00000
     14       7.7420     -0.00000
     15       8.1482     -0.00000
     16       8.5694     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2404      1.00000
      2      -4.3102      1.00000
      3      -2.9387      1.00000
      4      -1.0990      1.00000
      5       1.1231      1.00000
      6       2.0945      1.00000
      7       2.2636      1.00000
      8       2.9823      1.03031
      9       3.4787     -0.02917
     10       4.2413     -0.00000
     11       4.4866     -0.00000
     12       4.8433     -0.00000
     13       6.2026     -0.00000
     14       6.8447     -0.00000
     15       7.2255     -0.00000
     16       8.6938     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2404      1.00000
      2      -4.3102      1.00000
      3      -2.9387      1.00000
      4      -1.0990      1.00000
      5       1.1231      1.00000
      6       2.0945      1.00000
      7       2.2636      1.00000
      8       2.9823      1.03031
      9       3.4787     -0.02917
     10       4.2413     -0.00000
     11       4.4866     -0.00000
     12       4.8433     -0.00000
     13       6.2026     -0.00000
     14       6.8447     -0.00000
     15       7.2255     -0.00000
     16       8.7215     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2404      1.00000
      2      -4.3102      1.00000
      3      -2.9387      1.00000
      4      -1.0990      1.00000
      5       1.1231      1.00000
      6       2.0945      1.00000
      7       2.2636      1.00000
      8       2.9823      1.03031
      9       3.4787     -0.02917
     10       4.2413     -0.00000
     11       4.4866     -0.00000
     12       4.8433     -0.00000
     13       6.2026     -0.00000
     14       6.8447     -0.00000
     15       7.2255     -0.00000
     16       8.6914     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9572      1.00000
      2      -1.9344      1.00000
      3      -1.0544      1.00000
      4      -1.0072      1.00000
      5       0.0846      1.00000
      6       0.4544      1.00000
      7       1.7105      1.00000
      8       1.8938      1.00000
      9       2.5344      1.00000
     10       2.5824      1.00001
     11       4.2080     -0.00000
     12       5.0491     -0.00000
     13       5.2522     -0.00000
     14       6.1411     -0.00000
     15       7.0493     -0.00000
     16       7.3408     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9572      1.00000
      2      -1.9344      1.00000
      3      -1.0544      1.00000
      4      -1.0072      1.00000
      5       0.0846      1.00000
      6       0.4544      1.00000
      7       1.7105      1.00000
      8       1.8938      1.00000
      9       2.5344      1.00000
     10       2.5824      1.00001
     11       4.2080     -0.00000
     12       5.0491     -0.00000
     13       5.2522     -0.00000
     14       6.1411     -0.00000
     15       7.0493     -0.00000
     16       7.3408     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9572      1.00000
      2      -1.9344      1.00000
      3      -1.0544      1.00000
      4      -1.0072      1.00000
      5       0.0846      1.00000
      6       0.4544      1.00000
      7       1.7105      1.00000
      8       1.8938      1.00000
      9       2.5344      1.00000
     10       2.5824      1.00001
     11       4.2080     -0.00000
     12       5.0491     -0.00000
     13       5.2522     -0.00000
     14       6.1411     -0.00000
     15       7.0493     -0.00000
     16       7.3407     -0.00000
 Fermi energy:         3.2701122419

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8845      1.00000
      2      -9.9722      1.00000
      3      -8.6259      1.00000
      4      -6.7644      1.00000
      5      -4.3537      1.00000
      6      -1.6014      1.00000
      7       1.5922      1.00000
      8       4.6035     -0.00000
      9       5.4127     -0.00000
     10       7.9231     -0.00000
     11       7.9799     -0.00000
     12      11.8906      0.00000
     13      12.1722      0.00000
     14      16.0779      0.00000
     15      16.2516      0.00000
     16      16.4994      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4150      1.00000
      2      -9.5015      1.00000
      3      -8.1526      1.00000
      4      -6.2879      1.00000
      5      -3.8683      1.00000
      6      -1.1291      1.00000
      7       2.0699      1.00000
      8       5.0118     -0.00000
      9       5.8042     -0.00000
     10       8.2931     -0.00000
     11       8.3442     -0.00000
     12      11.3552      0.00000
     13      11.8460      0.00000
     14      12.2937      0.00000
     15      12.6734      0.00000
     16      13.2045      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4150      1.00000
      2      -9.5015      1.00000
      3      -8.1526      1.00000
      4      -6.2879      1.00000
      5      -3.8683      1.00000
      6      -1.1291      1.00000
      7       2.0699      1.00000
      8       5.0118     -0.00000
      9       5.8042     -0.00000
     10       8.2931     -0.00000
     11       8.3442     -0.00000
     12      11.3552      0.00000
     13      11.8460      0.00000
     14      12.2938      0.00000
     15      12.6737      0.00000
     16      13.1973      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4150      1.00000
      2      -9.5015      1.00000
      3      -8.1526      1.00000
      4      -6.2879      1.00000
      5      -3.8683      1.00000
      6      -1.1291      1.00000
      7       2.0699      1.00000
      8       5.0118     -0.00000
      9       5.8042     -0.00000
     10       8.2931     -0.00000
     11       8.3442     -0.00000
     12      11.3552      0.00000
     13      11.8460      0.00000
     14      12.2937      0.00000
     15      12.6730      0.00000
     16      13.1864      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0056      1.00000
      2      -8.0881      1.00000
      3      -6.7308      1.00000
      4      -4.8582      1.00000
      5      -2.4198      1.00000
      6       0.2750      1.00000
      7       3.3983      0.06080
      8       5.6595     -0.00000
      9       6.5443     -0.00000
     10       6.8871     -0.00000
     11       7.0532     -0.00000
     12       8.0687     -0.00000
     13       9.4009      0.00000
     14       9.5747      0.00000
     15       9.8012      0.00000
     16      11.5942      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0056      1.00000
      2      -8.0881      1.00000
      3      -6.7308      1.00000
      4      -4.8582      1.00000
      5      -2.4198      1.00000
      6       0.2750      1.00000
      7       3.3983      0.06080
      8       5.6595     -0.00000
      9       6.5443     -0.00000
     10       6.8871     -0.00000
     11       7.0532     -0.00000
     12       8.0687     -0.00000
     13       9.4009      0.00000
     14       9.5747      0.00000
     15       9.8012      0.00000
     16      11.5779      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0056      1.00000
      2      -8.0881      1.00000
      3      -6.7308      1.00000
      4      -4.8582      1.00000
      5      -2.4198      1.00000
      6       0.2750      1.00000
      7       3.3983      0.06080
      8       5.6595     -0.00000
      9       6.5443     -0.00000
     10       6.8871     -0.00000
     11       7.0532     -0.00000
     12       8.0687     -0.00000
     13       9.4009      0.00000
     14       9.5747      0.00000
     15       9.8012      0.00000
     16      11.7221      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6485      1.00000
      2      -5.7248      1.00000
      3      -4.3557      1.00000
      4      -2.4886      1.00000
      5      -0.1534      1.00000
      6       0.8836      1.00000
      7       1.8576      1.00000
      8       2.8364      1.00449
      9       3.3875      0.08609
     10       5.0688     -0.00000
     11       5.7929     -0.00000
     12       7.3030     -0.00000
     13       8.3224     -0.00000
     14       8.9458      0.00000
     15       9.5771      0.00000
     16      10.6161      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6485      1.00000
      2      -5.7248      1.00000
      3      -4.3557      1.00000
      4      -2.4886      1.00000
      5      -0.1534      1.00000
      6       0.8836      1.00000
      7       1.8576      1.00000
      8       2.8364      1.00449
      9       3.3875      0.08609
     10       5.0688     -0.00000
     11       5.7929     -0.00000
     12       7.3030     -0.00000
     13       8.3224     -0.00000
     14       8.9458      0.00000
     15       9.5771      0.00000
     16      10.8048      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6485      1.00000
      2      -5.7248      1.00000
      3      -4.3557      1.00000
      4      -2.4886      1.00000
      5      -0.1534      1.00000
      6       0.8836      1.00000
      7       1.8576      1.00000
      8       2.8364      1.00449
      9       3.3875      0.08609
     10       5.0688     -0.00000
     11       5.7929     -0.00000
     12       7.3030     -0.00000
     13       8.3224     -0.00000
     14       8.9458      0.00000
     15       9.5771      0.00000
     16      10.6166      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3427      1.00000
      2      -3.3180      1.00000
      3      -2.4221      1.00000
      4      -2.4167      1.00000
      5      -1.2868      1.00000
      6      -0.9008      1.00000
      7       0.6445      1.00000
      8       1.3777      1.00000
      9       3.3668      0.13740
     10       3.5223     -0.03525
     11       5.6648     -0.00000
     12       6.0107     -0.00000
     13       8.3854     -0.00000
     14       8.8467      0.00000
     15      10.3122      0.00000
     16      10.5253      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3427      1.00000
      2      -3.3180      1.00000
      3      -2.4221      1.00000
      4      -2.4167      1.00000
      5      -1.2868      1.00000
      6      -0.9008      1.00000
      7       0.6445      1.00000
      8       1.3777      1.00000
      9       3.3668      0.13741
     10       3.5223     -0.03525
     11       5.6648     -0.00000
     12       6.0107     -0.00000
     13       8.3854     -0.00000
     14       8.8467      0.00000
     15      10.2438      0.00000
     16      10.5266      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3427      1.00000
      2      -3.3180      1.00000
      3      -2.4221      1.00000
      4      -2.4167      1.00000
      5      -1.2868      1.00000
      6      -0.9008      1.00000
      7       0.6445      1.00000
      8       1.3777      1.00000
      9       3.3668      0.13742
     10       3.5223     -0.03525
     11       5.6648     -0.00000
     12       6.0107     -0.00000
     13       8.3854     -0.00000
     14       8.8467      0.00000
     15      10.4990      0.00000
     16      10.7763      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4759      1.00000
      2      -8.5597      1.00000
      3      -7.2053      1.00000
      4      -5.3351      1.00000
      5      -2.9011      1.00000
      6      -0.1884      1.00000
      7       2.9873      1.03142
      8       5.7746     -0.00000
      9       6.5684     -0.00000
     10       8.5628     -0.00000
     11       8.6821     -0.00000
     12       9.3302      0.00000
     13       9.4699      0.00000
     14       9.7112      0.00000
     15       9.9124      0.00000
     16      10.6260      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4759      1.00000
      2      -8.5597      1.00000
      3      -7.2053      1.00000
      4      -5.3351      1.00000
      5      -2.9011      1.00000
      6      -0.1884      1.00000
      7       2.9873      1.03142
      8       5.7746     -0.00000
      9       6.5684     -0.00000
     10       8.5628     -0.00000
     11       8.6821     -0.00000
     12       9.3302      0.00000
     13       9.4698      0.00000
     14       9.7112      0.00000
     15       9.9131      0.00000
     16      10.6729      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4759      1.00000
      2      -8.5597      1.00000
      3      -7.2053      1.00000
      4      -5.3351      1.00000
      5      -2.9011      1.00000
      6      -0.1884      1.00000
      7       2.9873      1.03142
      8       5.7746     -0.00000
      9       6.5684     -0.00000
     10       8.5628     -0.00000
     11       8.6821     -0.00000
     12       9.3302      0.00000
     13       9.4699      0.00000
     14       9.7112      0.00000
     15       9.9124      0.00000
     16      10.6359      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5948      1.00000
      2      -6.6725      1.00000
      3      -5.3072      1.00000
      4      -3.4330      1.00000
      5      -1.0003      1.00000
      6       1.6083      1.00000
      7       3.5628     -0.02931
      8       4.5089     -0.00000
      9       5.1304     -0.00000
     10       5.9253     -0.00000
     11       6.9447     -0.00000
     12       7.4378     -0.00000
     13       7.8229     -0.00000
     14       8.1524     -0.00000
     15       8.2570     -0.00000
     16       9.4223      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5948      1.00000
      2      -6.6725      1.00000
      3      -5.3072      1.00000
      4      -3.4330      1.00000
      5      -1.0003      1.00000
      6       1.6084      1.00000
      7       3.5628     -0.02931
      8       4.5089     -0.00000
      9       5.1304     -0.00000
     10       5.9253     -0.00000
     11       6.9447     -0.00000
     12       7.4378     -0.00000
     13       7.8229     -0.00000
     14       8.1524     -0.00000
     15       8.2570     -0.00000
     16       9.2866      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5948      1.00000
      2      -6.6725      1.00000
      3      -5.3072      1.00000
      4      -3.4330      1.00000
      5      -1.0003      1.00000
      6       1.6083      1.00000
      7       3.5628     -0.02931
      8       4.5089     -0.00000
      9       5.1304     -0.00000
     10       5.9253     -0.00000
     11       6.9447     -0.00000
     12       7.4378     -0.00000
     13       7.8229     -0.00000
     14       8.1524     -0.00000
     15       8.2571     -0.00000
     16       9.5760      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5948      1.00000
      2      -6.6725      1.00000
      3      -5.3072      1.00000
      4      -3.4330      1.00000
      5      -1.0003      1.00000
      6       1.6083      1.00000
      7       3.5628     -0.02931
      8       4.5089     -0.00000
      9       5.1304     -0.00000
     10       5.9253     -0.00000
     11       6.9447     -0.00000
     12       7.4378     -0.00000
     13       7.8229     -0.00000
     14       8.1524     -0.00000
     15       8.2570     -0.00000
     16       9.2900      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5948      1.00000
      2      -6.6725      1.00000
      3      -5.3072      1.00000
      4      -3.4330      1.00000
      5      -1.0003      1.00000
      6       1.6083      1.00000
      7       3.5628     -0.02931
      8       4.5089     -0.00000
      9       5.1304     -0.00000
     10       5.9253     -0.00000
     11       6.9447     -0.00000
     12       7.4378     -0.00000
     13       7.8229     -0.00000
     14       8.1524     -0.00000
     15       8.2570     -0.00000
     16       9.2881      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5948      1.00000
      2      -6.6725      1.00000
      3      -5.3072      1.00000
      4      -3.4330      1.00000
      5      -1.0003      1.00000
      6       1.6084      1.00000
      7       3.5628     -0.02931
      8       4.5089     -0.00000
      9       5.1304     -0.00000
     10       5.9253     -0.00000
     11       6.9447     -0.00000
     12       7.4378     -0.00000
     13       7.8229     -0.00000
     14       8.1525     -0.00000
     15       8.2572     -0.00000
     16       9.7121      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7602      1.00000
      2      -3.8337      1.00000
      3      -2.4695      1.00000
      4      -0.9969      1.00000
      5      -0.7155      1.00000
      6      -0.0722      1.00000
      7       1.2912      1.00000
      8       2.2154      1.00000
      9       3.3112      0.33005
     10       4.4842     -0.00000
     11       5.4157     -0.00000
     12       6.2571     -0.00000
     13       7.1219     -0.00000
     14       7.7417     -0.00000
     15       8.1480     -0.00000
     16       8.5693     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7602      1.00000
      2      -3.8337      1.00000
      3      -2.4695      1.00000
      4      -0.9969      1.00000
      5      -0.7155      1.00000
      6      -0.0722      1.00000
      7       1.2912      1.00000
      8       2.2154      1.00000
      9       3.3112      0.33006
     10       4.4842     -0.00000
     11       5.4157     -0.00000
     12       6.2571     -0.00000
     13       7.1219     -0.00000
     14       7.7417     -0.00000
     15       8.1480     -0.00000
     16       8.5691     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7602      1.00000
      2      -3.8337      1.00000
      3      -2.4695      1.00000
      4      -0.9969      1.00000
      5      -0.7155      1.00000
      6      -0.0722      1.00000
      7       1.2912      1.00000
      8       2.2154      1.00000
      9       3.3112      0.33006
     10       4.4842     -0.00000
     11       5.4157     -0.00000
     12       6.2571     -0.00000
     13       7.1219     -0.00000
     14       7.7417     -0.00000
     15       8.1480     -0.00000
     16       8.5691     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7602      1.00000
      2      -3.8337      1.00000
      3      -2.4695      1.00000
      4      -0.9969      1.00000
      5      -0.7155      1.00000
      6      -0.0722      1.00000
      7       1.2912      1.00000
      8       2.2154      1.00000
      9       3.3112      0.33005
     10       4.4842     -0.00000
     11       5.4157     -0.00000
     12       6.2571     -0.00000
     13       7.1219     -0.00000
     14       7.7417     -0.00000
     15       8.1480     -0.00000
     16       8.5691     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7602      1.00000
      2      -3.8337      1.00000
      3      -2.4695      1.00000
      4      -0.9969      1.00000
      5      -0.7155      1.00000
      6      -0.0722      1.00000
      7       1.2912      1.00000
      8       2.2154      1.00000
      9       3.3112      0.33007
     10       4.4842     -0.00000
     11       5.4157     -0.00000
     12       6.2571     -0.00000
     13       7.1219     -0.00000
     14       7.7417     -0.00000
     15       8.1480     -0.00000
     16       8.5691     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7602      1.00000
      2      -3.8337      1.00000
      3      -2.4695      1.00000
      4      -0.9969      1.00000
      5      -0.7155      1.00000
      6      -0.0722      1.00000
      7       1.2912      1.00000
      8       2.2154      1.00000
      9       3.3112      0.33005
     10       4.4842     -0.00000
     11       5.4157     -0.00000
     12       6.2571     -0.00000
     13       7.1219     -0.00000
     14       7.7417     -0.00000
     15       8.1480     -0.00000
     16       8.5691     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2406      1.00000
      2      -4.3104      1.00000
      3      -2.9390      1.00000
      4      -1.0995      1.00000
      5       1.1229      1.00000
      6       2.0943      1.00000
      7       2.2634      1.00000
      8       2.9821      1.03028
      9       3.4785     -0.02910
     10       4.2412     -0.00000
     11       4.4862     -0.00000
     12       4.8430     -0.00000
     13       6.2022     -0.00000
     14       6.8443     -0.00000
     15       7.2253     -0.00000
     16       8.6868     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2406      1.00000
      2      -4.3104      1.00000
      3      -2.9390      1.00000
      4      -1.0995      1.00000
      5       1.1229      1.00000
      6       2.0943      1.00000
      7       2.2634      1.00000
      8       2.9821      1.03028
      9       3.4785     -0.02910
     10       4.2412     -0.00000
     11       4.4862     -0.00000
     12       4.8430     -0.00000
     13       6.2022     -0.00000
     14       6.8443     -0.00000
     15       7.2252     -0.00000
     16       8.6808     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2406      1.00000
      2      -4.3104      1.00000
      3      -2.9390      1.00000
      4      -1.0995      1.00000
      5       1.1229      1.00000
      6       2.0943      1.00000
      7       2.2634      1.00000
      8       2.9821      1.03028
      9       3.4785     -0.02910
     10       4.2412     -0.00000
     11       4.4862     -0.00000
     12       4.8430     -0.00000
     13       6.2022     -0.00000
     14       6.8443     -0.00000
     15       7.2253     -0.00000
     16       8.6782     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9574      1.00000
      2      -1.9347      1.00000
      3      -1.0546      1.00000
      4      -1.0075      1.00000
      5       0.0843      1.00000
      6       0.4541      1.00000
      7       1.7103      1.00000
      8       1.8934      1.00000
      9       2.5340      1.00000
     10       2.5821      1.00001
     11       4.2078     -0.00000
     12       5.0487     -0.00000
     13       5.2520     -0.00000
     14       6.1406     -0.00000
     15       7.0491     -0.00000
     16       7.3406     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9574      1.00000
      2      -1.9347      1.00000
      3      -1.0546      1.00000
      4      -1.0075      1.00000
      5       0.0843      1.00000
      6       0.4541      1.00000
      7       1.7103      1.00000
      8       1.8934      1.00000
      9       2.5340      1.00000
     10       2.5821      1.00001
     11       4.2078     -0.00000
     12       5.0487     -0.00000
     13       5.2520     -0.00000
     14       6.1406     -0.00000
     15       7.0491     -0.00000
     16       7.3405     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9574      1.00000
      2      -1.9347      1.00000
      3      -1.0546      1.00000
      4      -1.0075      1.00000
      5       0.0843      1.00000
      6       0.4541      1.00000
      7       1.7103      1.00000
      8       1.8934      1.00000
      9       2.5340      1.00000
     10       2.5821      1.00001
     11       4.2078     -0.00000
     12       5.0487     -0.00000
     13       5.2520     -0.00000
     14       6.1406     -0.00000
     15       7.0491     -0.00000
     16       7.3405     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.066  13.768   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.768  23.497   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469   0.000   0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.768  -0.000  -0.002  -0.000  -0.000  -0.006   0.000
 13.768  23.497  -0.000  -0.003  -0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469   0.000   0.000  15.767   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
115.397 -61.639   0.000  -0.144   0.000  -0.000  -0.013  -0.000
-61.639  32.925  -0.000   0.068  -0.000   0.000   0.008   0.000
  0.000  -0.000   2.077  -0.000  -0.000  -0.322   0.000   0.000
 -0.144   0.068  -0.000   1.757  -0.000   0.000  -0.269   0.000
  0.000  -0.000  -0.000  -0.000   2.077   0.000   0.000  -0.322
 -0.000   0.000  -0.322   0.000   0.000   0.050  -0.000  -0.000
 -0.013   0.008   0.000  -0.269   0.000  -0.000   0.041  -0.000
 -0.000   0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.006   0.003   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.003  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     55.9208: real time     56.1419
    FORNL :  cpu time      0.2269: real time      0.2291
    FORCOR:  cpu time      1.2551: 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
 -----------------------------------------------------------------------------------------------
   0.202E-05 0.822E-05 0.182E+03   0.505E-13 0.258E-13 -.181E+03   -.321E-05 -.778E-05 -.118E+01
   -.387E-05 -.438E-06 0.911E+02   -.449E-14 0.406E-14 -.908E+02   0.549E-05 0.517E-06 -.119E+00
   -.145E-05 0.892E-05 -.485E+00   -.143E-12 -.869E-13 0.535E+00   0.166E-05 -.924E-05 -.723E-01
   0.277E-04 -.696E-05 -.929E+02   0.140E-12 0.814E-13 0.924E+02   -.307E-04 0.955E-05 0.500E+00
   0.166E-04 -.144E-05 -.180E+03   -.386E-13 -.209E-13 0.179E+03   -.194E-04 -.155E-05 0.864E+00
 -----------------------------------------------------------------------------------------------
   0.421E-04 0.811E-05 0.799E-02   0.439E-14 0.346E-14 -.284E-13   -.461E-04 -.850E-05 -.897E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000001     -0.166442
      0.00000      0.00000      2.33311         0.000003      0.000000      0.134015
      1.42873      0.82488      4.66621         0.000001     -0.000000     -0.020111
      2.85746      1.64976      6.98684        -0.000002      0.000002      0.027273
      0.00000      0.00000      9.38741        -0.000002     -0.000003      0.025266
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006     -0.000001     -0.001156


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82598658 eV

  energy  without entropy=      -13.82590694  energy(sigma->0) =      -13.82596003
 
 d Force = 0.4736183E-03[ 0.406E-03, 0.541E-03]  d Energy = 0.4990319E-03-0.254E-04
 d Force = 0.2426070E+01[ 0.242E+01, 0.243E+01]  d Ewald  = 0.2426071E+01-0.164E-06


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


    POTLOK:  cpu time      1.2534: real time      1.2563


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.667E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  17.9541
 eigenvalue spectrum of G is 17.9541


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


    WAVPRE:  cpu time      0.0040: real time      0.0507
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0339: real time      0.0340
    POTLOK:  cpu time      1.2532: real time      1.2562
    EDDIAG:  cpu time     77.8358: real time     78.1415
    CHARGE:  cpu time      0.0984: real time      0.0989
 writing wavefunctions
     LOOP+:  cpu time   1087.9795: real time   1092.4306


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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7956: real time      0.7971
    TRIAL :  cpu time     78.0436: real time     78.3463
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0989: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     79.4008: real time     79.7835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9268535E-02  (-0.6405131E-02)
 number of electron      15.0000000 magnetization      -0.0006456
 augmentation part       -0.0007108 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22068068
  -Hartree energ DENC   =      -692.65557033
  -exchange      EXHF   =        33.22807548
  -V(xc)+E(xc)   XCENC  =       -83.55998086
  PAW double counting   =     99798.80896569   -99697.84522801
  entropy T*S    EENTRO =        -0.00045999
  eigenvalues    EBANDS =       -33.59474944
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81671226 eV

  energy without entropy =      -13.81625227  energy(sigma->0) =      -13.81655893
  exchange ACFDT corr.  =        -0.00670970  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4581
    SETDIJ:  cpu time      0.7948: real time      0.7964
    TRIAL :  cpu time     77.9244: real time     78.2249
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0988: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     79.2765: real time     79.5805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4268471E-02  (-0.3772208E-02)
 number of electron      15.0000000 magnetization      -0.0006508
 augmentation part       -0.0007001 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22068068
  -Hartree energ DENC   =      -691.36585969
  -exchange      EXHF   =        33.22165183
  -V(xc)+E(xc)   XCENC  =       -83.56229476
  PAW double counting   =     99767.62506439   -99666.66123435
  entropy T*S    EENTRO =        -0.00052609
  eigenvalues    EBANDS =       -34.87991307
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82098073 eV

  energy without entropy =      -13.82045463  energy(sigma->0) =      -13.82080536
  exchange ACFDT corr.  =        -0.00687787  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4581: real time      0.4594
    SETDIJ:  cpu time      0.7940: real time      0.7956
    TRIAL :  cpu time     77.7210: real time     78.0191
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0980: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time     79.0728: real time     79.3743

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2585138E-02  (-0.2098176E-02)
 number of electron      15.0000000 magnetization      -0.0006573
 augmentation part       -0.0006940 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22068068
  -Hartree energ DENC   =      -690.63592278
  -exchange      EXHF   =        33.21648462
  -V(xc)+E(xc)   XCENC  =       -83.56416204
  PAW double counting   =     99749.61518307   -99648.65132183
  entropy T*S    EENTRO =        -0.00047302
  eigenvalues    EBANDS =       -35.60536573
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82356586 eV

  energy without entropy =      -13.82309284  energy(sigma->0) =      -13.82340819
  exchange ACFDT corr.  =        -0.00693511  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4582
    SETDIJ:  cpu time      0.7954: real time      0.7969
    TRIAL :  cpu time     77.8715: real time     78.1772
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0981: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time     79.2235: real time     79.5326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1415636E-02  (-0.1119716E-02)
 number of electron      15.0000000 magnetization      -0.0006645
 augmentation part       -0.0006964 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22068068
  -Hartree energ DENC   =      -690.83262171
  -exchange      EXHF   =        33.21514596
  -V(xc)+E(xc)   XCENC  =       -83.56467235
  PAW double counting   =     99754.46154537   -99653.49777741
  entropy T*S    EENTRO =        -0.00043336
  eigenvalues    EBANDS =       -35.40819326
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82498150 eV

  energy without entropy =      -13.82454814  energy(sigma->0) =      -13.82483705
  exchange ACFDT corr.  =        -0.00687558  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7946: real time      0.7962
    TRIAL :  cpu time     77.8399: real time     78.1484
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0990: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     79.1920: real time     79.5040

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7142881E-03  (-0.5112340E-03)
 number of electron      15.0000000 magnetization      -0.0006719
 augmentation part       -0.0006998 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22068068
  -Hartree energ DENC   =      -691.20119003
  -exchange      EXHF   =        33.21589515
  -V(xc)+E(xc)   XCENC  =       -83.56444705
  PAW double counting   =     99772.13094773   -99671.16740918
  entropy T*S    EENTRO =        -0.00045576
  eigenvalues    EBANDS =       -35.04112398
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82569579 eV

  energy without entropy =      -13.82524003  energy(sigma->0) =      -13.82554387
  exchange ACFDT corr.  =        -0.00683164  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4582: real time      0.4597
    SETDIJ:  cpu time      0.7955: real time      0.7971
    TRIAL :  cpu time     77.5944: real time     77.9002
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0994: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     78.9493: real time     79.2586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3711539E-03  (-0.3072218E-03)
 number of electron      15.0000000 magnetization      -0.0006793
 augmentation part       -0.0006970 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22068068
  -Hartree energ DENC   =      -691.24960230
  -exchange      EXHF   =        33.21669251
  -V(xc)+E(xc)   XCENC  =       -83.56420482
  PAW double counting   =     99797.50985254   -99696.54647876
  entropy T*S    EENTRO =        -0.00050091
  eigenvalues    EBANDS =       -34.99393527
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82606694 eV

  energy without entropy =      -13.82556603  energy(sigma->0) =      -13.82589997
  exchange ACFDT corr.  =        -0.00684885  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4587
    SETDIJ:  cpu time      0.7964: real time      0.7979
    TRIAL :  cpu time     78.1069: real time     78.4102
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0996: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     79.4620: real time     79.7687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1885954E-03  (-0.1231078E-03)
 number of electron      15.0000000 magnetization      -0.0006867
 augmentation part       -0.0006867 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22068068
  -Hartree energ DENC   =      -691.12848500
  -exchange      EXHF   =        33.21709170
  -V(xc)+E(xc)   XCENC  =       -83.56408463
  PAW double counting   =     99828.27810778   -99727.31481423
  entropy T*S    EENTRO =        -0.00052523
  eigenvalues    EBANDS =       -35.11563517
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82625554 eV

  energy without entropy =      -13.82573031  energy(sigma->0) =      -13.82608046
  exchange ACFDT corr.  =        -0.00688945  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7947: real time      0.7963
    TRIAL :  cpu time     77.9665: real time     78.2693
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0990: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     79.3189: real time     79.6252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9257161E-04  (-0.9969895E-04)
 number of electron      15.0000000 magnetization      -0.0006941
 augmentation part       -0.0006717 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22068068
  -Hartree energ DENC   =      -691.10393204
  -exchange      EXHF   =        33.21738834
  -V(xc)+E(xc)   XCENC  =       -83.56397763
  PAW double counting   =     99861.67067690   -99760.70741893
  entropy T*S    EENTRO =        -0.00052605
  eigenvalues    EBANDS =       -35.14062444
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82634811 eV

  energy without entropy =      -13.82582206  energy(sigma->0) =      -13.82617276
  exchange ACFDT corr.  =        -0.00691202  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4583
    SETDIJ:  cpu time      0.7954: real time      0.7970
    TRIAL :  cpu time     78.0611: real time     78.3632
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0992: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     79.4145: real time     79.7200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7462650E-04  (-0.5916286E-04)
 number of electron      15.0000000 magnetization      -0.0007015
 augmentation part       -0.0006555 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22068068
  -Hartree energ DENC   =      -691.17947292
  -exchange      EXHF   =        33.21756752
  -V(xc)+E(xc)   XCENC  =       -83.56390305
  PAW double counting   =     99894.84682348   -99793.88355503
  entropy T*S    EENTRO =        -0.00052654
  eigenvalues    EBANDS =       -35.06542160
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82642274 eV

  energy without entropy =      -13.82589620  energy(sigma->0) =      -13.82624722
  exchange ACFDT corr.  =        -0.00691203  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4580
    SETDIJ:  cpu time      0.7945: real time      0.7961
    TRIAL :  cpu time     78.1853: real time     78.4928
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0996: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     79.5379: real time     79.8487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4207988E-04  (-0.2829930E-04)
 number of electron      15.0000000 magnetization      -0.0007091
 augmentation part       -0.0006412 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22068068
  -Hartree energ DENC   =      -691.22151984
  -exchange      EXHF   =        33.21749130
  -V(xc)+E(xc)   XCENC  =       -83.56392012
  PAW double counting   =     99925.17042812   -99824.20710394
  entropy T*S    EENTRO =        -0.00053857
  eigenvalues    EBANDS =       -35.02337872
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82646482 eV

  energy without entropy =      -13.82592625  energy(sigma->0) =      -13.82628529
  exchange ACFDT corr.  =        -0.00691109  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4580
    SETDIJ:  cpu time      0.7948: real time      0.7963
    TRIAL :  cpu time     78.0377: real time     78.3458
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0992: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     79.3900: real time     79.7016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2177665E-04  (-0.1694734E-04)
 number of electron      15.0000000 magnetization      -0.0007167
 augmentation part       -0.0006298 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22068068
  -Hartree energ DENC   =      -691.18856185
  -exchange      EXHF   =        33.21724960
  -V(xc)+E(xc)   XCENC  =       -83.56399883
  PAW double counting   =     99950.73056004   -99849.76721803
  entropy T*S    EENTRO =        -0.00055352
  eigenvalues    EBANDS =       -35.05604387
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82648659 eV

  energy without entropy =      -13.82593307  energy(sigma->0) =      -13.82630209
  exchange ACFDT corr.  =        -0.00692164  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4580
    SETDIJ:  cpu time      0.7957: real time      0.7972
    TRIAL :  cpu time     77.7904: real time     78.0942
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0997: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time     79.1442: real time     79.4513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1166582E-04  (-0.7070150E-05)
 number of electron      15.0000000 magnetization      -0.0007243
 augmentation part       -0.0006209 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22068068
  -Hartree energ DENC   =      -691.14346603
  -exchange      EXHF   =        33.21706086
  -V(xc)+E(xc)   XCENC  =       -83.56406323
  PAW double counting   =     99971.75395467   -99870.79058413
  entropy T*S    EENTRO =        -0.00056192
  eigenvalues    EBANDS =       -35.10091180
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82649826 eV

  energy without entropy =      -13.82593634  energy(sigma->0) =      -13.82631095
  exchange ACFDT corr.  =        -0.00693521  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4588
    SETDIJ:  cpu time      0.7965: real time      0.7981
    TRIAL :  cpu time     77.8578: real time     78.1644
    CORREC:  cpu time      0.0013: real time      0.0013
    EDDIAG:  cpu time     77.5351: real time     77.8371
    CHARGE:  cpu time      0.0993: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time    156.7480: real time    157.3600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5265839E-05  (-0.3960102E-05)
 number of electron      15.0000000 magnetization      -0.0007320
 augmentation part       -0.0006138 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22068068
  -Hartree energ DENC   =      -691.13714691
  -exchange      EXHF   =        33.21711845
  -V(xc)+E(xc)   XCENC  =       -83.56407093
  PAW double counting   =     99989.60465737   -99888.64131198
  entropy T*S    EENTRO =        -0.00056529
  eigenvalues    EBANDS =       -35.10717555
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82650352 eV

  energy without entropy =      -13.82593823  energy(sigma->0) =      -13.82631509
  exchange ACFDT corr.  =        -0.00694210  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9809


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8880       2 -69.7708       3 -69.8530       4 -69.7746       5 -69.9202
 
 
 
 E-fermi :   3.2687     XC(G=0):  -5.1273     alpha+bet : -8.9779

 Fermi energy:         3.2687085037

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8697      1.00000
      2      -9.9558      1.00000
      3      -8.6172      1.00000
      4      -6.7655      1.00000
      5      -4.3673      1.00000
      6      -1.6051      1.00000
      7       1.5700      1.00000
      8       4.5854     -0.00000
      9       5.4108     -0.00000
     10       7.9200     -0.00000
     11       7.9708     -0.00000
     12      11.8884      0.00000
     13      12.1637      0.00000
     14      16.0894      0.00000
     15      16.1650      0.00000
     16      16.2221      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4002      1.00000
      2      -9.4851      1.00000
      3      -8.1438      1.00000
      4      -6.2889      1.00000
      5      -3.8819      1.00000
      6      -1.1328      1.00000
      7       2.0477      1.00000
      8       4.9940     -0.00000
      9       5.8022     -0.00000
     10       8.2900     -0.00000
     11       8.3359     -0.00000
     12      11.3669      0.00000
     13      11.8579      0.00000
     14      12.2901      0.00000
     15      12.6700      0.00000
     16      13.1958      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4002      1.00000
      2      -9.4851      1.00000
      3      -8.1438      1.00000
      4      -6.2889      1.00000
      5      -3.8819      1.00000
      6      -1.1328      1.00000
      7       2.0477      1.00000
      8       4.9940     -0.00000
      9       5.8022     -0.00000
     10       8.2900     -0.00000
     11       8.3359     -0.00000
     12      11.3669      0.00000
     13      11.8579      0.00000
     14      12.2901      0.00000
     15      12.6700      0.00000
     16      13.1967      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4002      1.00000
      2      -9.4851      1.00000
      3      -8.1438      1.00000
      4      -6.2889      1.00000
      5      -3.8819      1.00000
      6      -1.1328      1.00000
      7       2.0477      1.00000
      8       4.9940     -0.00000
      9       5.8022     -0.00000
     10       8.2900     -0.00000
     11       8.3359     -0.00000
     12      11.3669      0.00000
     13      11.8579      0.00000
     14      12.2901      0.00000
     15      12.6699      0.00000
     16      13.1952      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9907      1.00000
      2      -8.0714      1.00000
      3      -6.7216      1.00000
      4      -4.8588      1.00000
      5      -2.4333      1.00000
      6       0.2716      1.00000
      7       3.3785      0.09817
      8       5.6618     -0.00000
      9       6.5399     -0.00000
     10       6.8987     -0.00000
     11       7.0526     -0.00000
     12       8.0781     -0.00000
     13       9.3983      0.00000
     14       9.5697      0.00000
     15       9.7977      0.00000
     16      11.5852      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9907      1.00000
      2      -8.0714      1.00000
      3      -6.7216      1.00000
      4      -4.8588      1.00000
      5      -2.4333      1.00000
      6       0.2716      1.00000
      7       3.3785      0.09817
      8       5.6618     -0.00000
      9       6.5399     -0.00000
     10       6.8987     -0.00000
     11       7.0526     -0.00000
     12       8.0781     -0.00000
     13       9.3983      0.00000
     14       9.5697      0.00000
     15       9.7977      0.00000
     16      11.5754      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9907      1.00000
      2      -8.0714      1.00000
      3      -6.7216      1.00000
      4      -4.8588      1.00000
      5      -2.4333      1.00000
      6       0.2716      1.00000
      7       3.3785      0.09817
      8       5.6618     -0.00000
      9       6.5399     -0.00000
     10       6.8987     -0.00000
     11       7.0526     -0.00000
     12       8.0781     -0.00000
     13       9.3983      0.00000
     14       9.5697      0.00000
     15       9.7977      0.00000
     16      11.5697      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6334      1.00000
      2      -5.7076      1.00000
      3      -4.3456      1.00000
      4      -2.4880      1.00000
      5      -0.1635      1.00000
      6       0.8975      1.00000
      7       1.8700      1.00000
      8       2.8373      1.00480
      9       3.3971      0.05838
     10       5.0703     -0.00000
     11       5.7734     -0.00000
     12       7.2914     -0.00000
     13       8.3058     -0.00000
     14       8.9443      0.00000
     15       9.5753      0.00000
     16      10.6408      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6334      1.00000
      2      -5.7076      1.00000
      3      -4.3456      1.00000
      4      -2.4880      1.00000
      5      -0.1635      1.00000
      6       0.8975      1.00000
      7       1.8700      1.00000
      8       2.8373      1.00480
      9       3.3971      0.05838
     10       5.0703     -0.00000
     11       5.7734     -0.00000
     12       7.2914     -0.00000
     13       8.3058     -0.00000
     14       8.9443      0.00000
     15       9.5753      0.00000
     16      10.7098      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6334      1.00000
      2      -5.7076      1.00000
      3      -4.3456      1.00000
      4      -2.4880      1.00000
      5      -0.1635      1.00000
      6       0.8975      1.00000
      7       1.8700      1.00000
      8       2.8373      1.00480
      9       3.3971      0.05838
     10       5.0703     -0.00000
     11       5.7734     -0.00000
     12       7.2914     -0.00000
     13       8.3058     -0.00000
     14       8.9443      0.00000
     15       9.5753      0.00000
     16      10.6259      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3278      1.00000
      2      -3.3026      1.00000
      3      -2.4041      1.00000
      4      -2.3993      1.00000
      5      -1.2744      1.00000
      6      -0.8907      1.00000
      7       0.6461      1.00000
      8       1.3781      1.00000
      9       3.3543      0.16676
     10       3.5099     -0.03545
     11       5.6629     -0.00000
     12       6.0071     -0.00000
     13       8.3659     -0.00000
     14       8.8335      0.00000
     15      10.2424      0.00000
     16      10.5181      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3278      1.00000
      2      -3.3026      1.00000
      3      -2.4041      1.00000
      4      -2.3993      1.00000
      5      -1.2744      1.00000
      6      -0.8907      1.00000
      7       0.6461      1.00000
      8       1.3781      1.00000
      9       3.3543      0.16676
     10       3.5099     -0.03545
     11       5.6629     -0.00000
     12       6.0071     -0.00000
     13       8.3659     -0.00000
     14       8.8335      0.00000
     15      10.2399      0.00000
     16      10.5145      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3278      1.00000
      2      -3.3026      1.00000
      3      -2.4041      1.00000
      4      -2.3993      1.00000
      5      -1.2745      1.00000
      6      -0.8907      1.00000
      7       0.6461      1.00000
      8       1.3781      1.00000
      9       3.3543      0.16674
     10       3.5099     -0.03545
     11       5.6629     -0.00000
     12       6.0071     -0.00000
     13       8.3659     -0.00000
     14       8.8335      0.00000
     15      10.3259      0.00000
     16      10.5290      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4610      1.00000
      2      -8.5431      1.00000
      3      -7.1962      1.00000
      4      -5.3358      1.00000
      5      -2.9146      1.00000
      6      -0.1920      1.00000
      7       2.9659      1.02757
      8       5.7584     -0.00000
      9       6.5667     -0.00000
     10       8.5676     -0.00000
     11       8.6906     -0.00000
     12       9.3351      0.00000
     13       9.4701      0.00000
     14       9.7255      0.00000
     15       9.9224      0.00000
     16      10.6368      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4610      1.00000
      2      -8.5431      1.00000
      3      -7.1962      1.00000
      4      -5.3358      1.00000
      5      -2.9146      1.00000
      6      -0.1920      1.00000
      7       2.9659      1.02757
      8       5.7584     -0.00000
      9       6.5667     -0.00000
     10       8.5676     -0.00000
     11       8.6906     -0.00000
     12       9.3351      0.00000
     13       9.4701      0.00000
     14       9.7254      0.00000
     15       9.9224      0.00000
     16      10.6398      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4610      1.00000
      2      -8.5431      1.00000
      3      -7.1962      1.00000
      4      -5.3358      1.00000
      5      -2.9146      1.00000
      6      -0.1920      1.00000
      7       2.9659      1.02757
      8       5.7584     -0.00000
      9       6.5667     -0.00000
     10       8.5676     -0.00000
     11       8.6906     -0.00000
     12       9.3351      0.00000
     13       9.4701      0.00000
     14       9.7255      0.00000
     15       9.9224      0.00000
     16      10.6368      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5797      1.00000
      2      -6.6555      1.00000
      3      -5.2976      1.00000
      4      -3.4330      1.00000
      5      -1.0133      1.00000
      6       1.6062      1.00000
      7       3.5726     -0.02593
      8       4.5173     -0.00000
      9       5.1240     -0.00000
     10       5.9348     -0.00000
     11       6.9482     -0.00000
     12       7.4410     -0.00000
     13       7.8211     -0.00000
     14       8.1569     -0.00000
     15       8.2573     -0.00000
     16       9.2896      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5797      1.00000
      2      -6.6555      1.00000
      3      -5.2976      1.00000
      4      -3.4330      1.00000
      5      -1.0133      1.00000
      6       1.6062      1.00000
      7       3.5726     -0.02593
      8       4.5173     -0.00000
      9       5.1240     -0.00000
     10       5.9348     -0.00000
     11       6.9482     -0.00000
     12       7.4410     -0.00000
     13       7.8211     -0.00000
     14       8.1569     -0.00000
     15       8.2573     -0.00000
     16       9.2898      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5797      1.00000
      2      -6.6555      1.00000
      3      -5.2976      1.00000
      4      -3.4330      1.00000
      5      -1.0133      1.00000
      6       1.6062      1.00000
      7       3.5726     -0.02593
      8       4.5173     -0.00000
      9       5.1240     -0.00000
     10       5.9348     -0.00000
     11       6.9482     -0.00000
     12       7.4410     -0.00000
     13       7.8211     -0.00000
     14       8.1569     -0.00000
     15       8.2573     -0.00000
     16       9.2898      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5797      1.00000
      2      -6.6555      1.00000
      3      -5.2976      1.00000
      4      -3.4330      1.00000
      5      -1.0133      1.00000
      6       1.6062      1.00000
      7       3.5726     -0.02593
      8       4.5173     -0.00000
      9       5.1240     -0.00000
     10       5.9348     -0.00000
     11       6.9482     -0.00000
     12       7.4410     -0.00000
     13       7.8211     -0.00000
     14       8.1570     -0.00000
     15       8.2573     -0.00000
     16       9.9341      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5797      1.00000
      2      -6.6555      1.00000
      3      -5.2976      1.00000
      4      -3.4330      1.00000
      5      -1.0133      1.00000
      6       1.6062      1.00000
      7       3.5726     -0.02593
      8       4.5173     -0.00000
      9       5.1240     -0.00000
     10       5.9348     -0.00000
     11       6.9482     -0.00000
     12       7.4410     -0.00000
     13       7.8211     -0.00000
     14       8.1569     -0.00000
     15       8.2573     -0.00000
     16       9.2899      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5797      1.00000
      2      -6.6555      1.00000
      3      -5.2976      1.00000
      4      -3.4330      1.00000
      5      -1.0133      1.00000
      6       1.6062      1.00000
      7       3.5726     -0.02593
      8       4.5173     -0.00000
      9       5.1240     -0.00000
     10       5.9348     -0.00000
     11       6.9482     -0.00000
     12       7.4410     -0.00000
     13       7.8211     -0.00000
     14       8.1569     -0.00000
     15       8.2573     -0.00000
     16       9.2907      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7450      1.00000
      2      -3.8162      1.00000
      3      -2.4589      1.00000
      4      -0.9826      1.00000
      5      -0.7110      1.00000
      6      -0.0573      1.00000
      7       1.2969      1.00000
      8       2.2085      1.00000
      9       3.3123      0.31344
     10       4.4824     -0.00000
     11       5.4091     -0.00000
     12       6.2651     -0.00000
     13       7.1279     -0.00000
     14       7.7324     -0.00000
     15       8.1428     -0.00000
     16       8.5755     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7450      1.00000
      2      -3.8162      1.00000
      3      -2.4589      1.00000
      4      -0.9826      1.00000
      5      -0.7110      1.00000
      6      -0.0573      1.00000
      7       1.2969      1.00000
      8       2.2085      1.00000
      9       3.3123      0.31343
     10       4.4824     -0.00000
     11       5.4091     -0.00000
     12       6.2651     -0.00000
     13       7.1279     -0.00000
     14       7.7324     -0.00000
     15       8.1428     -0.00000
     16       8.5755     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7450      1.00000
      2      -3.8162      1.00000
      3      -2.4589      1.00000
      4      -0.9826      1.00000
      5      -0.7110      1.00000
      6      -0.0573      1.00000
      7       1.2969      1.00000
      8       2.2085      1.00000
      9       3.3123      0.31342
     10       4.4824     -0.00000
     11       5.4091     -0.00000
     12       6.2651     -0.00000
     13       7.1279     -0.00000
     14       7.7324     -0.00000
     15       8.1428     -0.00000
     16       8.5755     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7450      1.00000
      2      -3.8162      1.00000
      3      -2.4589      1.00000
      4      -0.9826      1.00000
      5      -0.7110      1.00000
      6      -0.0573      1.00000
      7       1.2969      1.00000
      8       2.2085      1.00000
      9       3.3123      0.31343
     10       4.4824     -0.00000
     11       5.4091     -0.00000
     12       6.2651     -0.00000
     13       7.1279     -0.00000
     14       7.7324     -0.00000
     15       8.1428     -0.00000
     16       8.5755     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7450      1.00000
      2      -3.8162      1.00000
      3      -2.4589      1.00000
      4      -0.9826      1.00000
      5      -0.7110      1.00000
      6      -0.0573      1.00000
      7       1.2969      1.00000
      8       2.2085      1.00000
      9       3.3123      0.31342
     10       4.4824     -0.00000
     11       5.4091     -0.00000
     12       6.2651     -0.00000
     13       7.1279     -0.00000
     14       7.7324     -0.00000
     15       8.1428     -0.00000
     16       8.5755     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7450      1.00000
      2      -3.8162      1.00000
      3      -2.4589      1.00000
      4      -0.9826      1.00000
      5      -0.7110      1.00000
      6      -0.0573      1.00000
      7       1.2969      1.00000
      8       2.2085      1.00000
      9       3.3123      0.31343
     10       4.4824     -0.00000
     11       5.4091     -0.00000
     12       6.2651     -0.00000
     13       7.1279     -0.00000
     14       7.7324     -0.00000
     15       8.1428     -0.00000
     16       8.5755     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2255      1.00000
      2      -4.2930      1.00000
      3      -2.9287      1.00000
      4      -1.0983      1.00000
      5       1.1149      1.00000
      6       2.1081      1.00000
      7       2.2785      1.00000
      8       2.9965      1.03346
      9       3.4914     -0.03361
     10       4.2490     -0.00000
     11       4.4902     -0.00000
     12       4.8502     -0.00000
     13       6.2033     -0.00000
     14       6.8429     -0.00000
     15       7.2052     -0.00000
     16       8.6785     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2255      1.00000
      2      -4.2930      1.00000
      3      -2.9287      1.00000
      4      -1.0983      1.00000
      5       1.1149      1.00000
      6       2.1081      1.00000
      7       2.2785      1.00000
      8       2.9965      1.03346
      9       3.4914     -0.03361
     10       4.2490     -0.00000
     11       4.4902     -0.00000
     12       4.8502     -0.00000
     13       6.2033     -0.00000
     14       6.8429     -0.00000
     15       7.2052     -0.00000
     16       8.7061     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2255      1.00000
      2      -4.2930      1.00000
      3      -2.9287      1.00000
      4      -1.0983      1.00000
      5       1.1149      1.00000
      6       2.1081      1.00000
      7       2.2785      1.00000
      8       2.9965      1.03346
      9       3.4914     -0.03361
     10       4.2490     -0.00000
     11       4.4902     -0.00000
     12       4.8502     -0.00000
     13       6.2033     -0.00000
     14       6.8429     -0.00000
     15       7.2052     -0.00000
     16       8.6776     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9427      1.00000
      2      -1.9192      1.00000
      3      -1.0373      1.00000
      4      -0.9895      1.00000
      5       0.0967      1.00000
      6       0.4637      1.00000
      7       1.7240      1.00000
      8       1.8979      1.00000
      9       2.5368      1.00000
     10       2.5950      1.00001
     11       4.2097     -0.00000
     12       5.0390     -0.00000
     13       5.2436     -0.00000
     14       6.1394     -0.00000
     15       7.0466     -0.00000
     16       7.3369     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9427      1.00000
      2      -1.9192      1.00000
      3      -1.0373      1.00000
      4      -0.9895      1.00000
      5       0.0967      1.00000
      6       0.4637      1.00000
      7       1.7240      1.00000
      8       1.8979      1.00000
      9       2.5368      1.00000
     10       2.5950      1.00001
     11       4.2097     -0.00000
     12       5.0390     -0.00000
     13       5.2436     -0.00000
     14       6.1394     -0.00000
     15       7.0466     -0.00000
     16       7.3370     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9427      1.00000
      2      -1.9192      1.00000
      3      -1.0373      1.00000
      4      -0.9895      1.00000
      5       0.0967      1.00000
      6       0.4637      1.00000
      7       1.7240      1.00000
      8       1.8979      1.00000
      9       2.5368      1.00000
     10       2.5950      1.00001
     11       4.2097     -0.00000
     12       5.0390     -0.00000
     13       5.2436     -0.00000
     14       6.1394     -0.00000
     15       7.0466     -0.00000
     16       7.3369     -0.00000
 Fermi energy:         3.2687085037

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8700      1.00000
      2      -9.9561      1.00000
      3      -8.6175      1.00000
      4      -6.7659      1.00000
      5      -4.3676      1.00000
      6      -1.6054      1.00000
      7       1.5697      1.00000
      8       4.5853     -0.00000
      9       5.4107     -0.00000
     10       7.9199     -0.00000
     11       7.9707     -0.00000
     12      11.8883      0.00000
     13      12.1636      0.00000
     14      16.0901      0.00000
     15      16.2169      0.00000
     16      16.4175      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4005      1.00000
      2      -9.4854      1.00000
      3      -8.1441      1.00000
      4      -6.2894      1.00000
      5      -3.8822      1.00000
      6      -1.1331      1.00000
      7       2.0474      1.00000
      8       4.9938     -0.00000
      9       5.8022     -0.00000
     10       8.2899     -0.00000
     11       8.3357     -0.00000
     12      11.3667      0.00000
     13      11.8577      0.00000
     14      12.2900      0.00000
     15      12.6699      0.00000
     16      13.2049      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4005      1.00000
      2      -9.4854      1.00000
      3      -8.1441      1.00000
      4      -6.2894      1.00000
      5      -3.8822      1.00000
      6      -1.1331      1.00000
      7       2.0474      1.00000
      8       4.9938     -0.00000
      9       5.8022     -0.00000
     10       8.2899     -0.00000
     11       8.3357     -0.00000
     12      11.3667      0.00000
     13      11.8577      0.00000
     14      12.2900      0.00000
     15      12.6701      0.00000
     16      13.2011      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4005      1.00000
      2      -9.4854      1.00000
      3      -8.1441      1.00000
      4      -6.2894      1.00000
      5      -3.8822      1.00000
      6      -1.1331      1.00000
      7       2.0474      1.00000
      8       4.9938     -0.00000
      9       5.8022     -0.00000
     10       8.2899     -0.00000
     11       8.3357     -0.00000
     12      11.3667      0.00000
     13      11.8577      0.00000
     14      12.2900      0.00000
     15      12.6697      0.00000
     16      13.1938      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9910      1.00000
      2      -8.0717      1.00000
      3      -6.7219      1.00000
      4      -4.8593      1.00000
      5      -2.4337      1.00000
      6       0.2713      1.00000
      7       3.3783      0.09879
      8       5.6616     -0.00000
      9       6.5397     -0.00000
     10       6.8985     -0.00000
     11       7.0525     -0.00000
     12       8.0778     -0.00000
     13       9.3981      0.00000
     14       9.5694      0.00000
     15       9.7974      0.00000
     16      11.5838      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9910      1.00000
      2      -8.0717      1.00000
      3      -6.7219      1.00000
      4      -4.8593      1.00000
      5      -2.4337      1.00000
      6       0.2713      1.00000
      7       3.3783      0.09878
      8       5.6616     -0.00000
      9       6.5397     -0.00000
     10       6.8985     -0.00000
     11       7.0525     -0.00000
     12       8.0778     -0.00000
     13       9.3981      0.00000
     14       9.5694      0.00000
     15       9.7974      0.00000
     16      11.5689      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9910      1.00000
      2      -8.0717      1.00000
      3      -6.7219      1.00000
      4      -4.8593      1.00000
      5      -2.4337      1.00000
      6       0.2713      1.00000
      7       3.3783      0.09878
      8       5.6616     -0.00000
      9       6.5397     -0.00000
     10       6.8985     -0.00000
     11       7.0525     -0.00000
     12       8.0778     -0.00000
     13       9.3981      0.00000
     14       9.5694      0.00000
     15       9.7974      0.00000
     16      11.7293      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6337      1.00000
      2      -5.7079      1.00000
      3      -4.3460      1.00000
      4      -2.4886      1.00000
      5      -0.1639      1.00000
      6       0.8972      1.00000
      7       1.8697      1.00000
      8       2.8370      1.00477
      9       3.3967      0.05922
     10       5.0696     -0.00000
     11       5.7732     -0.00000
     12       7.2911     -0.00000
     13       8.3057     -0.00000
     14       8.9443      0.00000
     15       9.5751      0.00000
     16      10.6260      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6337      1.00000
      2      -5.7079      1.00000
      3      -4.3460      1.00000
      4      -2.4886      1.00000
      5      -0.1639      1.00000
      6       0.8972      1.00000
      7       1.8697      1.00000
      8       2.8370      1.00477
      9       3.3967      0.05922
     10       5.0696     -0.00000
     11       5.7732     -0.00000
     12       7.2911     -0.00000
     13       8.3057     -0.00000
     14       8.9443      0.00000
     15       9.5751      0.00000
     16      10.7325      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6337      1.00000
      2      -5.7079      1.00000
      3      -4.3460      1.00000
      4      -2.4886      1.00000
      5      -0.1639      1.00000
      6       0.8972      1.00000
      7       1.8697      1.00000
      8       2.8370      1.00477
      9       3.3967      0.05923
     10       5.0696     -0.00000
     11       5.7732     -0.00000
     12       7.2911     -0.00000
     13       8.3057     -0.00000
     14       8.9443      0.00000
     15       9.5751      0.00000
     16      10.6262      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3281      1.00000
      2      -3.3029      1.00000
      3      -2.4044      1.00000
      4      -2.3996      1.00000
      5      -1.2748      1.00000
      6      -0.8911      1.00000
      7       0.6456      1.00000
      8       1.3772      1.00000
      9       3.3537      0.16856
     10       3.5096     -0.03546
     11       5.6625     -0.00000
     12       6.0069     -0.00000
     13       8.3656     -0.00000
     14       8.8333      0.00000
     15      10.2793      0.00000
     16      10.5159      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3281      1.00000
      2      -3.3029      1.00000
      3      -2.4044      1.00000
      4      -2.3996      1.00000
      5      -1.2748      1.00000
      6      -0.8911      1.00000
      7       0.6456      1.00000
      8       1.3772      1.00000
      9       3.3537      0.16857
     10       3.5096     -0.03546
     11       5.6625     -0.00000
     12       6.0069     -0.00000
     13       8.3656     -0.00000
     14       8.8333      0.00000
     15      10.2419      0.00000
     16      10.5172      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3281      1.00000
      2      -3.3029      1.00000
      3      -2.4044      1.00000
      4      -2.3996      1.00000
      5      -1.2748      1.00000
      6      -0.8911      1.00000
      7       0.6456      1.00000
      8       1.3772      1.00000
      9       3.3537      0.16858
     10       3.5096     -0.03546
     11       5.6625     -0.00000
     12       6.0069     -0.00000
     13       8.3656     -0.00000
     14       8.8334      0.00000
     15      10.4611      0.00000
     16      10.5198      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4613      1.00000
      2      -8.5434      1.00000
      3      -7.1965      1.00000
      4      -5.3363      1.00000
      5      -2.9150      1.00000
      6      -0.1922      1.00000
      7       2.9657      1.02752
      8       5.7582     -0.00000
      9       6.5666     -0.00000
     10       8.5674     -0.00000
     11       8.6905     -0.00000
     12       9.3349      0.00000
     13       9.4698      0.00000
     14       9.7252      0.00000
     15       9.9223      0.00000
     16      10.6369      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4613      1.00000
      2      -8.5434      1.00000
      3      -7.1965      1.00000
      4      -5.3363      1.00000
      5      -2.9150      1.00000
      6      -0.1922      1.00000
      7       2.9657      1.02752
      8       5.7582     -0.00000
      9       6.5666     -0.00000
     10       8.5674     -0.00000
     11       8.6905     -0.00000
     12       9.3349      0.00000
     13       9.4698      0.00000
     14       9.7252      0.00000
     15       9.9227      0.00000
     16      10.6649      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4613      1.00000
      2      -8.5434      1.00000
      3      -7.1965      1.00000
      4      -5.3363      1.00000
      5      -2.9150      1.00000
      6      -0.1922      1.00000
      7       2.9657      1.02752
      8       5.7582     -0.00000
      9       6.5666     -0.00000
     10       8.5674     -0.00000
     11       8.6905     -0.00000
     12       9.3349      0.00000
     13       9.4698      0.00000
     14       9.7253      0.00000
     15       9.9223      0.00000
     16      10.6418      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5800      1.00000
      2      -6.6558      1.00000
      3      -5.2979      1.00000
      4      -3.4336      1.00000
      5      -1.0136      1.00000
      6       1.6060      1.00000
      7       3.5724     -0.02598
      8       4.5170     -0.00000
      9       5.1237     -0.00000
     10       5.9344     -0.00000
     11       6.9480     -0.00000
     12       7.4404     -0.00000
     13       7.8209     -0.00000
     14       8.1568     -0.00000
     15       8.2571     -0.00000
     16       9.3332      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5800      1.00000
      2      -6.6558      1.00000
      3      -5.2979      1.00000
      4      -3.4336      1.00000
      5      -1.0136      1.00000
      6       1.6060      1.00000
      7       3.5724     -0.02598
      8       4.5170     -0.00000
      9       5.1237     -0.00000
     10       5.9344     -0.00000
     11       6.9480     -0.00000
     12       7.4404     -0.00000
     13       7.8209     -0.00000
     14       8.1568     -0.00000
     15       8.2571     -0.00000
     16       9.2895      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5800      1.00000
      2      -6.6558      1.00000
      3      -5.2979      1.00000
      4      -3.4336      1.00000
      5      -1.0136      1.00000
      6       1.6060      1.00000
      7       3.5724     -0.02598
      8       4.5170     -0.00000
      9       5.1237     -0.00000
     10       5.9344     -0.00000
     11       6.9480     -0.00000
     12       7.4404     -0.00000
     13       7.8209     -0.00000
     14       8.1568     -0.00000
     15       8.2572     -0.00000
     16       9.5014      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5800      1.00000
      2      -6.6558      1.00000
      3      -5.2979      1.00000
      4      -3.4336      1.00000
      5      -1.0136      1.00000
      6       1.6060      1.00000
      7       3.5724     -0.02598
      8       4.5170     -0.00000
      9       5.1237     -0.00000
     10       5.9344     -0.00000
     11       6.9480     -0.00000
     12       7.4404     -0.00000
     13       7.8209     -0.00000
     14       8.1568     -0.00000
     15       8.2571     -0.00000
     16       9.2907      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5800      1.00000
      2      -6.6558      1.00000
      3      -5.2979      1.00000
      4      -3.4336      1.00000
      5      -1.0136      1.00000
      6       1.6060      1.00000
      7       3.5724     -0.02598
      8       4.5170     -0.00000
      9       5.1237     -0.00000
     10       5.9344     -0.00000
     11       6.9480     -0.00000
     12       7.4404     -0.00000
     13       7.8209     -0.00000
     14       8.1568     -0.00000
     15       8.2571     -0.00000
     16       9.2904      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5800      1.00000
      2      -6.6558      1.00000
      3      -5.2979      1.00000
      4      -3.4336      1.00000
      5      -1.0136      1.00000
      6       1.6060      1.00000
      7       3.5724     -0.02598
      8       4.5170     -0.00000
      9       5.1237     -0.00000
     10       5.9344     -0.00000
     11       6.9480     -0.00000
     12       7.4404     -0.00000
     13       7.8209     -0.00000
     14       8.1568     -0.00000
     15       8.2572     -0.00000
     16       9.5481      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7453      1.00000
      2      -3.8165      1.00000
      3      -2.4593      1.00000
      4      -0.9829      1.00000
      5      -0.7116      1.00000
      6      -0.0576      1.00000
      7       1.2965      1.00000
      8       2.2081      1.00000
      9       3.3115      0.31622
     10       4.4821     -0.00000
     11       5.4087     -0.00000
     12       6.2649     -0.00000
     13       7.1277     -0.00000
     14       7.7321     -0.00000
     15       8.1425     -0.00000
     16       8.5753     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7453      1.00000
      2      -3.8165      1.00000
      3      -2.4593      1.00000
      4      -0.9829      1.00000
      5      -0.7116      1.00000
      6      -0.0576      1.00000
      7       1.2965      1.00000
      8       2.2081      1.00000
      9       3.3115      0.31623
     10       4.4821     -0.00000
     11       5.4087     -0.00000
     12       6.2649     -0.00000
     13       7.1277     -0.00000
     14       7.7321     -0.00000
     15       8.1425     -0.00000
     16       8.5752     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7453      1.00000
      2      -3.8165      1.00000
      3      -2.4593      1.00000
      4      -0.9829      1.00000
      5      -0.7116      1.00000
      6      -0.0576      1.00000
      7       1.2965      1.00000
      8       2.2081      1.00000
      9       3.3115      0.31624
     10       4.4820     -0.00000
     11       5.4087     -0.00000
     12       6.2649     -0.00000
     13       7.1277     -0.00000
     14       7.7321     -0.00000
     15       8.1425     -0.00000
     16       8.5752     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7453      1.00000
      2      -3.8165      1.00000
      3      -2.4593      1.00000
      4      -0.9829      1.00000
      5      -0.7116      1.00000
      6      -0.0576      1.00000
      7       1.2965      1.00000
      8       2.2081      1.00000
      9       3.3115      0.31622
     10       4.4821     -0.00000
     11       5.4088     -0.00000
     12       6.2649     -0.00000
     13       7.1277     -0.00000
     14       7.7321     -0.00000
     15       8.1425     -0.00000
     16       8.5752     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7453      1.00000
      2      -3.8165      1.00000
      3      -2.4593      1.00000
      4      -0.9829      1.00000
      5      -0.7116      1.00000
      6      -0.0576      1.00000
      7       1.2965      1.00000
      8       2.2081      1.00000
      9       3.3115      0.31624
     10       4.4821     -0.00000
     11       5.4087     -0.00000
     12       6.2649     -0.00000
     13       7.1277     -0.00000
     14       7.7321     -0.00000
     15       8.1425     -0.00000
     16       8.5752     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7453      1.00000
      2      -3.8165      1.00000
      3      -2.4593      1.00000
      4      -0.9829      1.00000
      5      -0.7116      1.00000
      6      -0.0576      1.00000
      7       1.2965      1.00000
      8       2.2081      1.00000
      9       3.3115      0.31623
     10       4.4821     -0.00000
     11       5.4087     -0.00000
     12       6.2649     -0.00000
     13       7.1277     -0.00000
     14       7.7321     -0.00000
     15       8.1425     -0.00000
     16       8.5752     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2257      1.00000
      2      -4.2933      1.00000
      3      -2.9291      1.00000
      4      -1.0989      1.00000
      5       1.1146      1.00000
      6       2.1078      1.00000
      7       2.2782      1.00000
      8       2.9962      1.03342
      9       3.4911     -0.03356
     10       4.2488     -0.00000
     11       4.4897     -0.00000
     12       4.8499     -0.00000
     13       6.2027     -0.00000
     14       6.8423     -0.00000
     15       7.2049     -0.00000
     16       8.6738     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2257      1.00000
      2      -4.2933      1.00000
      3      -2.9291      1.00000
      4      -1.0989      1.00000
      5       1.1146      1.00000
      6       2.1078      1.00000
      7       2.2782      1.00000
      8       2.9962      1.03342
      9       3.4911     -0.03356
     10       4.2488     -0.00000
     11       4.4897     -0.00000
     12       4.8499     -0.00000
     13       6.2027     -0.00000
     14       6.8423     -0.00000
     15       7.2049     -0.00000
     16       8.6686     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2257      1.00000
      2      -4.2933      1.00000
      3      -2.9291      1.00000
      4      -1.0989      1.00000
      5       1.1146      1.00000
      6       2.1078      1.00000
      7       2.2782      1.00000
      8       2.9962      1.03342
      9       3.4911     -0.03356
     10       4.2488     -0.00000
     11       4.4897     -0.00000
     12       4.8499     -0.00000
     13       6.2027     -0.00000
     14       6.8423     -0.00000
     15       7.2049     -0.00000
     16       8.6663     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9429      1.00000
      2      -1.9195      1.00000
      3      -1.0376      1.00000
      4      -0.9898      1.00000
      5       0.0964      1.00000
      6       0.4633      1.00000
      7       1.7237      1.00000
      8       1.8974      1.00000
      9       2.5363      1.00000
     10       2.5947      1.00001
     11       4.2094     -0.00000
     12       5.0385     -0.00000
     13       5.2433     -0.00000
     14       6.1388     -0.00000
     15       7.0463     -0.00000
     16       7.3367     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9429      1.00000
      2      -1.9195      1.00000
      3      -1.0376      1.00000
      4      -0.9898      1.00000
      5       0.0964      1.00000
      6       0.4633      1.00000
      7       1.7237      1.00000
      8       1.8974      1.00000
      9       2.5362      1.00000
     10       2.5947      1.00001
     11       4.2094     -0.00000
     12       5.0385     -0.00000
     13       5.2433     -0.00000
     14       6.1388     -0.00000
     15       7.0463     -0.00000
     16       7.3367     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9429      1.00000
      2      -1.9195      1.00000
      3      -1.0376      1.00000
      4      -0.9898      1.00000
      5       0.0964      1.00000
      6       0.4633      1.00000
      7       1.7237      1.00000
      8       1.8974      1.00000
      9       2.5362      1.00000
     10       2.5947      1.00001
     11       4.2094     -0.00000
     12       5.0385     -0.00000
     13       5.2433     -0.00000
     14       6.1388     -0.00000
     15       7.0463     -0.00000
     16       7.3367     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.066  13.768  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.768  23.497  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469   0.000   0.000  15.766   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.768  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.768  23.497  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469   0.000   0.000  15.766   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.354 -61.616   0.000  -0.152  -0.000  -0.000  -0.012   0.000
-61.616  32.913  -0.000   0.072   0.000   0.000   0.008  -0.000
  0.000  -0.000   2.076  -0.000  -0.000  -0.322   0.000   0.000
 -0.152   0.072  -0.000   1.760  -0.000   0.000  -0.270   0.000
 -0.000   0.000  -0.000  -0.000   2.076   0.000   0.000  -0.322
 -0.000   0.000  -0.322   0.000   0.000   0.050  -0.000  -0.000
 -0.012   0.008   0.000  -0.270   0.000  -0.000   0.041  -0.000
  0.000  -0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.007   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     57.1252: real time     57.3346
    FORNL :  cpu time      0.2251: real time      0.2268
    FORCOR:  cpu time      1.2517: real time      1.2545
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.262E-05 0.111E-04 0.182E+03   0.505E-13 0.258E-13 -.181E+03   0.153E-05 -.108E-04 -.117E+01
   0.101E-06 -.288E-05 0.907E+02   -.420E-14 0.419E-14 -.905E+02   0.204E-05 0.373E-05 -.107E+00
   -.291E-05 0.637E-05 -.839E+00   -.135E-12 -.831E-13 0.876E+00   0.262E-05 -.657E-05 -.280E-01
   0.292E-04 0.690E-05 -.927E+02   0.132E-12 0.784E-13 0.922E+02   -.299E-04 -.559E-05 0.482E+00
   0.151E-04 -.140E-04 -.179E+03   -.392E-13 -.219E-13 0.178E+03   -.182E-04 0.142E-04 0.805E+00
 -----------------------------------------------------------------------------------------------
   0.415E-04 0.810E-05 0.927E-02   0.439E-14 0.346E-14 -.284E-13   -.419E-04 -.499E-05 -.211E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001      0.000000     -0.158966
      0.00000      0.00000      2.33311         0.000003      0.000001      0.127373
      1.42873      0.82488      4.66621        -0.000000     -0.000001      0.012902
      2.85746      1.64976      6.99658         0.000000      0.000001      0.020399
      0.00000      0.00000      9.40823        -0.000003     -0.000001     -0.001708
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000003     -0.012422


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82650352 eV

  energy  without entropy=      -13.82593823  energy(sigma->0) =      -13.82631509
 
 d Force = 0.4774711E-03[ 0.163E-03, 0.792E-03]  d Energy = 0.5169439E-03-0.395E-04
 d Force = 0.4620470E+01[ 0.461E+01, 0.463E+01]  d Ewald  = 0.4620471E+01-0.975E-06


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


    POTLOK:  cpu time      1.2526: real time      1.2556


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.202E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  16.8166
 eigenvalue spectrum of G is 16.8166


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


    WAVPRE:  cpu time      0.0040: real time      0.0682
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0337: real time      0.0338
    POTLOK:  cpu time      1.2528: real time      1.2556
    EDDIAG:  cpu time     77.8694: real time     78.1714
    CHARGE:  cpu time      0.0989: real time      0.0994
 writing wavefunctions
     LOOP+:  cpu time   1247.5543: real time   1252.7216


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


    POTLOK:  cpu time      0.4582: real time      0.4595
    SETDIJ:  cpu time      0.7946: real time      0.7962
    TRIAL :  cpu time     77.9937: real time     78.2968
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0997: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time     79.3508: real time     79.7227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1422619E-03  (-0.1822550E-03)
 number of electron      15.0000000 magnetization      -0.0007833
 augmentation part       -0.0006236 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.61654020
  -Hartree energ DENC   =      -690.73099213
  -exchange      EXHF   =        33.21525688
  -V(xc)+E(xc)   XCENC  =       -83.56462872
  PAW double counting   =     99989.38894855   -99888.42544562
  entropy T*S    EENTRO =        -0.00071333
  eigenvalues    EBANDS =       -34.90672547
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82635600 eV

  energy without entropy =      -13.82564267  energy(sigma->0) =      -13.82611822
  exchange ACFDT corr.  =        -0.00707525  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4580
    SETDIJ:  cpu time      0.7960: real time      0.7976
    TRIAL :  cpu time     78.0146: real time     78.3263
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0983: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     79.3674: real time     79.6825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6987588E-04  (-0.9607026E-04)
 number of electron      15.0000000 magnetization      -0.0007892
 augmentation part       -0.0006222 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.61654020
  -Hartree energ DENC   =      -690.57416561
  -exchange      EXHF   =        33.21458834
  -V(xc)+E(xc)   XCENC  =       -83.56487546
  PAW double counting   =     99990.51053538   -99889.54700919
  entropy T*S    EENTRO =        -0.00072752
  eigenvalues    EBANDS =       -35.06271044
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82642587 eV

  energy without entropy =      -13.82569835  energy(sigma->0) =      -13.82618336
  exchange ACFDT corr.  =        -0.00709341  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4591
    SETDIJ:  cpu time      0.7967: real time      0.7984
    TRIAL :  cpu time     78.1078: real time     78.4172
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0989: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     79.4628: real time     79.7758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6704427E-04  (-0.4883408E-04)
 number of electron      15.0000000 magnetization      -0.0007963
 augmentation part       -0.0006197 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.61654020
  -Hartree energ DENC   =      -690.49918513
  -exchange      EXHF   =        33.21404959
  -V(xc)+E(xc)   XCENC  =       -83.56506909
  PAW double counting   =     99994.16911814   -99893.20557900
  entropy T*S    EENTRO =        -0.00072697
  eigenvalues    EBANDS =       -35.13702436
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82649292 eV

  energy without entropy =      -13.82576594  energy(sigma->0) =      -13.82625059
  exchange ACFDT corr.  =        -0.00710803  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4588
    SETDIJ:  cpu time      0.7942: real time      0.7957
    TRIAL :  cpu time     78.1020: real time     78.4110
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0989: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     79.4543: real time     79.7666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2586658E-04  (-0.3791153E-04)
 number of electron      15.0000000 magnetization      -0.0008040
 augmentation part       -0.0006168 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.61654020
  -Hartree energ DENC   =      -690.53415024
  -exchange      EXHF   =        33.21391144
  -V(xc)+E(xc)   XCENC  =       -83.56511843
  PAW double counting   =    100002.05424260   -99901.09071884
  entropy T*S    EENTRO =        -0.00072391
  eigenvalues    EBANDS =       -35.10188278
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82651878 eV

  energy without entropy =      -13.82579488  energy(sigma->0) =      -13.82627748
  exchange ACFDT corr.  =        -0.00710743  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      0.7962: real time      0.7977
    TRIAL :  cpu time     78.0798: real time     78.3931
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0994: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     79.4345: real time     79.7512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2041286E-04  (-0.8237051E-05)
 number of electron      15.0000000 magnetization      -0.0008121
 augmentation part       -0.0006133 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.61654020
  -Hartree energ DENC   =      -690.57818392
  -exchange      EXHF   =        33.21398156
  -V(xc)+E(xc)   XCENC  =       -83.56509691
  PAW double counting   =    100012.32471413   -99911.36122883
  entropy T*S    EENTRO =        -0.00072946
  eigenvalues    EBANDS =       -35.05792576
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82653920 eV

  energy without entropy =      -13.82580973  energy(sigma->0) =      -13.82629604
  exchange ACFDT corr.  =        -0.00710316  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4588
    SETDIJ:  cpu time      0.7947: real time      0.7962
    TRIAL :  cpu time     78.0071: real time     78.3181
    CORREC:  cpu time      0.0014: real time      0.0014
    EDDIAG:  cpu time     77.4727: real time     77.7783
    CHARGE:  cpu time      0.0984: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time    156.8323: real time    157.4522

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5791636E-05  (-0.9473084E-05)
 number of electron      15.0000000 magnetization      -0.0008203
 augmentation part       -0.0006092 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.61654020
  -Hartree energ DENC   =      -690.57910226
  -exchange      EXHF   =        33.21402412
  -V(xc)+E(xc)   XCENC  =       -83.56508228
  PAW double counting   =    100022.51192266   -99921.54846743
  entropy T*S    EENTRO =        -0.00073863
  eigenvalues    EBANDS =       -35.05703676
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82654499 eV

  energy without entropy =      -13.82580636  energy(sigma->0) =      -13.82629878
  exchange ACFDT corr.  =        -0.00710800  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0263


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8813       2 -69.7591       3 -69.8448       4 -69.7763       5 -69.9329
 
 
 
 E-fermi :   3.2683     XC(G=0):  -5.1276     alpha+bet : -8.9779

 Fermi energy:         3.2682519303

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8611      1.00000
      2      -9.9528      1.00000
      3      -8.6158      1.00000
      4      -6.7634      1.00000
      5      -4.3673      1.00000
      6      -1.6040      1.00000
      7       1.5674      1.00000
      8       4.5837     -0.00000
      9       5.4075     -0.00000
     10       7.9183     -0.00000
     11       7.9684     -0.00000
     12      11.8870      0.00000
     13      12.1624      0.00000
     14      16.0979      0.00000
     15      16.1577      0.00000
     16      16.2154      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3916      1.00000
      2      -9.4821      1.00000
      3      -8.1424      1.00000
      4      -6.2868      1.00000
      5      -3.8819      1.00000
      6      -1.1317      1.00000
      7       2.0450      1.00000
      8       4.9922     -0.00000
      9       5.7990     -0.00000
     10       8.2884     -0.00000
     11       8.3336     -0.00000
     12      11.3750      0.00000
     13      11.8597      0.00000
     14      12.2890      0.00000
     15      12.6699      0.00000
     16      13.1970      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3916      1.00000
      2      -9.4821      1.00000
      3      -8.1424      1.00000
      4      -6.2868      1.00000
      5      -3.8819      1.00000
      6      -1.1317      1.00000
      7       2.0450      1.00000
      8       4.9922     -0.00000
      9       5.7990     -0.00000
     10       8.2884     -0.00000
     11       8.3336     -0.00000
     12      11.3750      0.00000
     13      11.8597      0.00000
     14      12.2890      0.00000
     15      12.6699      0.00000
     16      13.1978      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3916      1.00000
      2      -9.4821      1.00000
      3      -8.1424      1.00000
      4      -6.2868      1.00000
      5      -3.8819      1.00000
      6      -1.1317      1.00000
      7       2.0450      1.00000
      8       4.9922     -0.00000
      9       5.7990     -0.00000
     10       8.2884     -0.00000
     11       8.3336     -0.00000
     12      11.3750      0.00000
     13      11.8597      0.00000
     14      12.2890      0.00000
     15      12.6698      0.00000
     16      13.1964      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9820      1.00000
      2      -8.0684      1.00000
      3      -6.7202      1.00000
      4      -4.8565      1.00000
      5      -2.4333      1.00000
      6       0.2728      1.00000
      7       3.3764      0.10646
      8       5.6656     -0.00000
      9       6.5410     -0.00000
     10       6.9019     -0.00000
     11       7.0504     -0.00000
     12       8.0794     -0.00000
     13       9.3972      0.00000
     14       9.5697      0.00000
     15       9.7977      0.00000
     16      11.5857      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9820      1.00000
      2      -8.0684      1.00000
      3      -6.7202      1.00000
      4      -4.8565      1.00000
      5      -2.4333      1.00000
      6       0.2728      1.00000
      7       3.3764      0.10646
      8       5.6656     -0.00000
      9       6.5410     -0.00000
     10       6.9019     -0.00000
     11       7.0504     -0.00000
     12       8.0794     -0.00000
     13       9.3972      0.00000
     14       9.5697      0.00000
     15       9.7977      0.00000
     16      11.5762      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9820      1.00000
      2      -8.0684      1.00000
      3      -6.7202      1.00000
      4      -4.8565      1.00000
      5      -2.4333      1.00000
      6       0.2728      1.00000
      7       3.3764      0.10646
      8       5.6656     -0.00000
      9       6.5410     -0.00000
     10       6.9019     -0.00000
     11       7.0504     -0.00000
     12       8.0794     -0.00000
     13       9.3972      0.00000
     14       9.5697      0.00000
     15       9.7977      0.00000
     16      11.5707      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6246      1.00000
      2      -5.7044      1.00000
      3      -4.3441      1.00000
      4      -2.4854      1.00000
      5      -0.1626      1.00000
      6       0.9053      1.00000
      7       1.8725      1.00000
      8       2.8385      1.00480
      9       3.3990      0.05684
     10       5.0732     -0.00000
     11       5.7715     -0.00000
     12       7.2919     -0.00000
     13       8.3043     -0.00000
     14       8.9412      0.00000
     15       9.5768      0.00000
     16      10.6450      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6246      1.00000
      2      -5.7044      1.00000
      3      -4.3441      1.00000
      4      -2.4854      1.00000
      5      -0.1626      1.00000
      6       0.9053      1.00000
      7       1.8725      1.00000
      8       2.8385      1.00480
      9       3.3990      0.05684
     10       5.0732     -0.00000
     11       5.7715     -0.00000
     12       7.2919     -0.00000
     13       8.3043     -0.00000
     14       8.9412      0.00000
     15       9.5768      0.00000
     16      10.7012      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6246      1.00000
      2      -5.7044      1.00000
      3      -4.3441      1.00000
      4      -2.4854      1.00000
      5      -0.1626      1.00000
      6       0.9053      1.00000
      7       1.8725      1.00000
      8       2.8385      1.00480
      9       3.3990      0.05684
     10       5.0732     -0.00000
     11       5.7715     -0.00000
     12       7.2919     -0.00000
     13       8.3043     -0.00000
     14       8.9412      0.00000
     15       9.5768      0.00000
     16      10.6339      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3188      1.00000
      2      -3.2940      1.00000
      3      -2.4012      1.00000
      4      -2.3955      1.00000
      5      -1.2725      1.00000
      6      -0.8893      1.00000
      7       0.6483      1.00000
      8       1.3807      1.00000
      9       3.3539      0.17120
     10       3.5109     -0.03543
     11       5.6643     -0.00000
     12       6.0085     -0.00000
     13       8.3640     -0.00000
     14       8.8328      0.00000
     15      10.2500      0.00000
     16      10.5184      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3188      1.00000
      2      -3.2940      1.00000
      3      -2.4012      1.00000
      4      -2.3955      1.00000
      5      -1.2725      1.00000
      6      -0.8893      1.00000
      7       0.6483      1.00000
      8       1.3807      1.00000
      9       3.3539      0.17120
     10       3.5109     -0.03543
     11       5.6643     -0.00000
     12       6.0085     -0.00000
     13       8.3640     -0.00000
     14       8.8328      0.00000
     15      10.2486      0.00000
     16      10.5158      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3188      1.00000
      2      -3.2940      1.00000
      3      -2.4012      1.00000
      4      -2.3955      1.00000
      5      -1.2725      1.00000
      6      -0.8893      1.00000
      7       0.6483      1.00000
      8       1.3807      1.00000
      9       3.3539      0.17120
     10       3.5109     -0.03543
     11       5.6643     -0.00000
     12       6.0085     -0.00000
     13       8.3640     -0.00000
     14       8.8328      0.00000
     15      10.3113      0.00000
     16      10.5266      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4523      1.00000
      2      -8.5401      1.00000
      3      -7.1948      1.00000
      4      -5.3336      1.00000
      5      -2.9147      1.00000
      6      -0.1908      1.00000
      7       2.9635      1.02676
      8       5.7568     -0.00000
      9       6.5636     -0.00000
     10       8.5708     -0.00000
     11       8.6941     -0.00000
     12       9.3390      0.00000
     13       9.4737      0.00000
     14       9.7275      0.00000
     15       9.9250      0.00000
     16      10.6375      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4523      1.00000
      2      -8.5401      1.00000
      3      -7.1948      1.00000
      4      -5.3336      1.00000
      5      -2.9147      1.00000
      6      -0.1908      1.00000
      7       2.9635      1.02676
      8       5.7568     -0.00000
      9       6.5636     -0.00000
     10       8.5708     -0.00000
     11       8.6941     -0.00000
     12       9.3390      0.00000
     13       9.4737      0.00000
     14       9.7275      0.00000
     15       9.9250      0.00000
     16      10.6402      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4523      1.00000
      2      -8.5401      1.00000
      3      -7.1948      1.00000
      4      -5.3336      1.00000
      5      -2.9147      1.00000
      6      -0.1908      1.00000
      7       2.9635      1.02676
      8       5.7568     -0.00000
      9       6.5636     -0.00000
     10       8.5708     -0.00000
     11       8.6941     -0.00000
     12       9.3390      0.00000
     13       9.4737      0.00000
     14       9.7275      0.00000
     15       9.9250      0.00000
     16      10.6376      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5710      1.00000
      2      -6.6524      1.00000
      3      -5.2961      1.00000
      4      -3.4306      1.00000
      5      -1.0131      1.00000
      6       1.6079      1.00000
      7       3.5794     -0.02550
      8       4.5194     -0.00000
      9       5.1240     -0.00000
     10       5.9368     -0.00000
     11       6.9528     -0.00000
     12       7.4436     -0.00000
     13       7.8219     -0.00000
     14       8.1570     -0.00000
     15       8.2578     -0.00000
     16       9.2902      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5710      1.00000
      2      -6.6524      1.00000
      3      -5.2961      1.00000
      4      -3.4306      1.00000
      5      -1.0131      1.00000
      6       1.6079      1.00000
      7       3.5794     -0.02550
      8       4.5194     -0.00000
      9       5.1240     -0.00000
     10       5.9368     -0.00000
     11       6.9528     -0.00000
     12       7.4436     -0.00000
     13       7.8219     -0.00000
     14       8.1570     -0.00000
     15       8.2578     -0.00000
     16       9.2903      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5710      1.00000
      2      -6.6524      1.00000
      3      -5.2961      1.00000
      4      -3.4306      1.00000
      5      -1.0131      1.00000
      6       1.6079      1.00000
      7       3.5794     -0.02550
      8       4.5194     -0.00000
      9       5.1240     -0.00000
     10       5.9368     -0.00000
     11       6.9528     -0.00000
     12       7.4436     -0.00000
     13       7.8219     -0.00000
     14       8.1570     -0.00000
     15       8.2578     -0.00000
     16       9.2903      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5710      1.00000
      2      -6.6524      1.00000
      3      -5.2961      1.00000
      4      -3.4306      1.00000
      5      -1.0131      1.00000
      6       1.6079      1.00000
      7       3.5794     -0.02550
      8       4.5194     -0.00000
      9       5.1240     -0.00000
     10       5.9368     -0.00000
     11       6.9528     -0.00000
     12       7.4436     -0.00000
     13       7.8219     -0.00000
     14       8.1571     -0.00000
     15       8.2578     -0.00000
     16       9.9258      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5710      1.00000
      2      -6.6524      1.00000
      3      -5.2961      1.00000
      4      -3.4306      1.00000
      5      -1.0131      1.00000
      6       1.6079      1.00000
      7       3.5794     -0.02550
      8       4.5194     -0.00000
      9       5.1240     -0.00000
     10       5.9368     -0.00000
     11       6.9528     -0.00000
     12       7.4436     -0.00000
     13       7.8219     -0.00000
     14       8.1570     -0.00000
     15       8.2578     -0.00000
     16       9.2903      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5710      1.00000
      2      -6.6524      1.00000
      3      -5.2961      1.00000
      4      -3.4306      1.00000
      5      -1.0131      1.00000
      6       1.6079      1.00000
      7       3.5794     -0.02550
      8       4.5194     -0.00000
      9       5.1240     -0.00000
     10       5.9368     -0.00000
     11       6.9528     -0.00000
     12       7.4436     -0.00000
     13       7.8219     -0.00000
     14       8.1570     -0.00000
     15       8.2578     -0.00000
     16       9.2909      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7362      1.00000
      2      -3.8130      1.00000
      3      -2.4573      1.00000
      4      -0.9741      1.00000
      5      -0.7076      1.00000
      6      -0.0545      1.00000
      7       1.2979      1.00000
      8       2.2089      1.00000
      9       3.3151      0.30864
     10       4.4841     -0.00000
     11       5.4112     -0.00000
     12       6.2708     -0.00000
     13       7.1292     -0.00000
     14       7.7317     -0.00000
     15       8.1442     -0.00000
     16       8.5772     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7362      1.00000
      2      -3.8130      1.00000
      3      -2.4573      1.00000
      4      -0.9741      1.00000
      5      -0.7076      1.00000
      6      -0.0545      1.00000
      7       1.2979      1.00000
      8       2.2089      1.00000
      9       3.3151      0.30864
     10       4.4841     -0.00000
     11       5.4112     -0.00000
     12       6.2708     -0.00000
     13       7.1292     -0.00000
     14       7.7317     -0.00000
     15       8.1442     -0.00000
     16       8.5772     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7362      1.00000
      2      -3.8130      1.00000
      3      -2.4573      1.00000
      4      -0.9741      1.00000
      5      -0.7076      1.00000
      6      -0.0545      1.00000
      7       1.2979      1.00000
      8       2.2089      1.00000
      9       3.3151      0.30863
     10       4.4841     -0.00000
     11       5.4112     -0.00000
     12       6.2708     -0.00000
     13       7.1292     -0.00000
     14       7.7317     -0.00000
     15       8.1442     -0.00000
     16       8.5772     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7362      1.00000
      2      -3.8130      1.00000
      3      -2.4573      1.00000
      4      -0.9741      1.00000
      5      -0.7076      1.00000
      6      -0.0545      1.00000
      7       1.2979      1.00000
      8       2.2089      1.00000
      9       3.3151      0.30864
     10       4.4841     -0.00000
     11       5.4112     -0.00000
     12       6.2708     -0.00000
     13       7.1292     -0.00000
     14       7.7317     -0.00000
     15       8.1442     -0.00000
     16       8.5772     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7362      1.00000
      2      -3.8130      1.00000
      3      -2.4573      1.00000
      4      -0.9741      1.00000
      5      -0.7076      1.00000
      6      -0.0545      1.00000
      7       1.2979      1.00000
      8       2.2089      1.00000
      9       3.3151      0.30864
     10       4.4841     -0.00000
     11       5.4112     -0.00000
     12       6.2708     -0.00000
     13       7.1292     -0.00000
     14       7.7317     -0.00000
     15       8.1442     -0.00000
     16       8.5772     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7362      1.00000
      2      -3.8130      1.00000
      3      -2.4573      1.00000
      4      -0.9741      1.00000
      5      -0.7076      1.00000
      6      -0.0545      1.00000
      7       1.2979      1.00000
      8       2.2089      1.00000
      9       3.3151      0.30864
     10       4.4841     -0.00000
     11       5.4112     -0.00000
     12       6.2708     -0.00000
     13       7.1292     -0.00000
     14       7.7317     -0.00000
     15       8.1442     -0.00000
     16       8.5772     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2167      1.00000
      2      -4.2898      1.00000
      3      -2.9272      1.00000
      4      -1.0956      1.00000
      5       1.1165      1.00000
      6       2.1168      1.00000
      7       2.2857      1.00000
      8       3.0000      1.03367
      9       3.4933     -0.03374
     10       4.2498     -0.00000
     11       4.4926     -0.00000
     12       4.8518     -0.00000
     13       6.2052     -0.00000
     14       6.8451     -0.00000
     15       7.2035     -0.00000
     16       8.6776     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2167      1.00000
      2      -4.2898      1.00000
      3      -2.9272      1.00000
      4      -1.0956      1.00000
      5       1.1165      1.00000
      6       2.1168      1.00000
      7       2.2857      1.00000
      8       3.0000      1.03367
      9       3.4933     -0.03374
     10       4.2498     -0.00000
     11       4.4926     -0.00000
     12       4.8518     -0.00000
     13       6.2052     -0.00000
     14       6.8451     -0.00000
     15       7.2035     -0.00000
     16       8.7058     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2167      1.00000
      2      -4.2898      1.00000
      3      -2.9272      1.00000
      4      -1.0956      1.00000
      5       1.1165      1.00000
      6       2.1168      1.00000
      7       2.2857      1.00000
      8       3.0000      1.03367
      9       3.4933     -0.03374
     10       4.2498     -0.00000
     11       4.4926     -0.00000
     12       4.8518     -0.00000
     13       6.2052     -0.00000
     14       6.8451     -0.00000
     15       7.2035     -0.00000
     16       8.6771     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9335      1.00000
      2      -1.9107      1.00000
      3      -1.0334      1.00000
      4      -0.9866      1.00000
      5       0.0985      1.00000
      6       0.4653      1.00000
      7       1.7326      1.00000
      8       1.9007      1.00000
      9       2.5414      1.00000
     10       2.5953      1.00001
     11       4.2107     -0.00000
     12       5.0385     -0.00000
     13       5.2443     -0.00000
     14       6.1422     -0.00000
     15       7.0477     -0.00000
     16       7.3383     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9335      1.00000
      2      -1.9107      1.00000
      3      -1.0334      1.00000
      4      -0.9866      1.00000
      5       0.0985      1.00000
      6       0.4653      1.00000
      7       1.7326      1.00000
      8       1.9007      1.00000
      9       2.5414      1.00000
     10       2.5953      1.00001
     11       4.2107     -0.00000
     12       5.0385     -0.00000
     13       5.2443     -0.00000
     14       6.1422     -0.00000
     15       7.0477     -0.00000
     16       7.3384     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9335      1.00000
      2      -1.9107      1.00000
      3      -1.0334      1.00000
      4      -0.9866      1.00000
      5       0.0985      1.00000
      6       0.4653      1.00000
      7       1.7326      1.00000
      8       1.9007      1.00000
      9       2.5414      1.00000
     10       2.5953      1.00001
     11       4.2107     -0.00000
     12       5.0385     -0.00000
     13       5.2443     -0.00000
     14       6.1422     -0.00000
     15       7.0478     -0.00000
     16       7.3383     -0.00000
 Fermi energy:         3.2682519303

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8614      1.00000
      2      -9.9531      1.00000
      3      -8.6161      1.00000
      4      -6.7639      1.00000
      5      -4.3676      1.00000
      6      -1.6043      1.00000
      7       1.5670      1.00000
      8       4.5835     -0.00000
      9       5.4075     -0.00000
     10       7.9183     -0.00000
     11       7.9683     -0.00000
     12      11.8869      0.00000
     13      12.1622      0.00000
     14      16.0984      0.00000
     15      16.2028      0.00000
     16      16.3972      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3919      1.00000
      2      -9.4824      1.00000
      3      -8.1427      1.00000
      4      -6.2873      1.00000
      5      -3.8823      1.00000
      6      -1.1320      1.00000
      7       2.0447      1.00000
      8       4.9920     -0.00000
      9       5.7989     -0.00000
     10       8.2883     -0.00000
     11       8.3335     -0.00000
     12      11.3748      0.00000
     13      11.8595      0.00000
     14      12.2889      0.00000
     15      12.6698      0.00000
     16      13.2049      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3919      1.00000
      2      -9.4824      1.00000
      3      -8.1427      1.00000
      4      -6.2873      1.00000
      5      -3.8823      1.00000
      6      -1.1320      1.00000
      7       2.0447      1.00000
      8       4.9920     -0.00000
      9       5.7989     -0.00000
     10       8.2883     -0.00000
     11       8.3335     -0.00000
     12      11.3748      0.00000
     13      11.8595      0.00000
     14      12.2889      0.00000
     15      12.6699      0.00000
     16      13.2016      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3919      1.00000
      2      -9.4824      1.00000
      3      -8.1427      1.00000
      4      -6.2873      1.00000
      5      -3.8823      1.00000
      6      -1.1320      1.00000
      7       2.0447      1.00000
      8       4.9920     -0.00000
      9       5.7989     -0.00000
     10       8.2883     -0.00000
     11       8.3335     -0.00000
     12      11.3748      0.00000
     13      11.8595      0.00000
     14      12.2888      0.00000
     15      12.6696      0.00000
     16      13.1952      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9823      1.00000
      2      -8.0687      1.00000
      3      -6.7205      1.00000
      4      -4.8571      1.00000
      5      -2.4337      1.00000
      6       0.2725      1.00000
      7       3.3761      0.10721
      8       5.6654     -0.00000
      9       6.5408     -0.00000
     10       6.9016     -0.00000
     11       7.0503     -0.00000
     12       8.0791     -0.00000
     13       9.3970      0.00000
     14       9.5694      0.00000
     15       9.7973      0.00000
     16      11.5843      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9823      1.00000
      2      -8.0687      1.00000
      3      -6.7205      1.00000
      4      -4.8571      1.00000
      5      -2.4337      1.00000
      6       0.2725      1.00000
      7       3.3761      0.10721
      8       5.6654     -0.00000
      9       6.5408     -0.00000
     10       6.9016     -0.00000
     11       7.0503     -0.00000
     12       8.0791     -0.00000
     13       9.3970      0.00000
     14       9.5694      0.00000
     15       9.7973      0.00000
     16      11.5700      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9823      1.00000
      2      -8.0687      1.00000
      3      -6.7205      1.00000
      4      -4.8571      1.00000
      5      -2.4337      1.00000
      6       0.2725      1.00000
      7       3.3761      0.10721
      8       5.6654     -0.00000
      9       6.5408     -0.00000
     10       6.9016     -0.00000
     11       7.0503     -0.00000
     12       8.0791     -0.00000
     13       9.3970      0.00000
     14       9.5694      0.00000
     15       9.7974      0.00000
     16      11.7356      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6250      1.00000
      2      -5.7048      1.00000
      3      -4.3445      1.00000
      4      -2.4861      1.00000
      5      -0.1630      1.00000
      6       0.9050      1.00000
      7       1.8722      1.00000
      8       2.8382      1.00478
      9       3.3985      0.05777
     10       5.0724     -0.00000
     11       5.7711     -0.00000
     12       7.2915     -0.00000
     13       8.3041     -0.00000
     14       8.9411      0.00000
     15       9.5766      0.00000
     16      10.6338      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6250      1.00000
      2      -5.7048      1.00000
      3      -4.3445      1.00000
      4      -2.4861      1.00000
      5      -0.1630      1.00000
      6       0.9050      1.00000
      7       1.8722      1.00000
      8       2.8382      1.00478
      9       3.3985      0.05777
     10       5.0724     -0.00000
     11       5.7711     -0.00000
     12       7.2915     -0.00000
     13       8.3041     -0.00000
     14       8.9411      0.00000
     15       9.5766      0.00000
     16      10.7210      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6250      1.00000
      2      -5.7048      1.00000
      3      -4.3445      1.00000
      4      -2.4861      1.00000
      5      -0.1630      1.00000
      6       0.9050      1.00000
      7       1.8722      1.00000
      8       2.8382      1.00478
      9       3.3985      0.05777
     10       5.0724     -0.00000
     11       5.7711     -0.00000
     12       7.2915     -0.00000
     13       8.3041     -0.00000
     14       8.9411      0.00000
     15       9.5766      0.00000
     16      10.6340      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3191      1.00000
      2      -3.2943      1.00000
      3      -2.4016      1.00000
      4      -2.3958      1.00000
      5      -1.2729      1.00000
      6      -0.8897      1.00000
      7       0.6477      1.00000
      8       1.3798      1.00000
      9       3.3532      0.17328
     10       3.5107     -0.03542
     11       5.6638     -0.00000
     12       6.0083     -0.00000
     13       8.3637     -0.00000
     14       8.8326      0.00000
     15      10.2750      0.00000
     16      10.5169      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3191      1.00000
      2      -3.2943      1.00000
      3      -2.4016      1.00000
      4      -2.3958      1.00000
      5      -1.2729      1.00000
      6      -0.8897      1.00000
      7       0.6477      1.00000
      8       1.3798      1.00000
      9       3.3532      0.17329
     10       3.5107     -0.03542
     11       5.6638     -0.00000
     12       6.0083     -0.00000
     13       8.3637     -0.00000
     14       8.8326      0.00000
     15      10.2496      0.00000
     16      10.5177      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3191      1.00000
      2      -3.2943      1.00000
      3      -2.4016      1.00000
      4      -2.3958      1.00000
      5      -1.2729      1.00000
      6      -0.8897      1.00000
      7       0.6477      1.00000
      8       1.3798      1.00000
      9       3.3532      0.17329
     10       3.5107     -0.03542
     11       5.6638     -0.00000
     12       6.0083     -0.00000
     13       8.3637     -0.00000
     14       8.8326      0.00000
     15      10.4044      0.00000
     16      10.5407      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4526      1.00000
      2      -8.5404      1.00000
      3      -7.1951      1.00000
      4      -5.3342      1.00000
      5      -2.9150      1.00000
      6      -0.1911      1.00000
      7       2.9631      1.02669
      8       5.7566     -0.00000
      9       6.5635     -0.00000
     10       8.5706     -0.00000
     11       8.6940     -0.00000
     12       9.3388      0.00000
     13       9.4734      0.00000
     14       9.7273      0.00000
     15       9.9248      0.00000
     16      10.6375      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4526      1.00000
      2      -8.5404      1.00000
      3      -7.1951      1.00000
      4      -5.3342      1.00000
      5      -2.9150      1.00000
      6      -0.1911      1.00000
      7       2.9631      1.02669
      8       5.7566     -0.00000
      9       6.5635     -0.00000
     10       8.5706     -0.00000
     11       8.6940     -0.00000
     12       9.3388      0.00000
     13       9.4734      0.00000
     14       9.7273      0.00000
     15       9.9251      0.00000
     16      10.6614      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4526      1.00000
      2      -8.5404      1.00000
      3      -7.1951      1.00000
      4      -5.3342      1.00000
      5      -2.9150      1.00000
      6      -0.1911      1.00000
      7       2.9631      1.02669
      8       5.7566     -0.00000
      9       6.5635     -0.00000
     10       8.5706     -0.00000
     11       8.6940     -0.00000
     12       9.3388      0.00000
     13       9.4734      0.00000
     14       9.7273      0.00000
     15       9.9248      0.00000
     16      10.6419      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5714      1.00000
      2      -6.6528      1.00000
      3      -5.2964      1.00000
      4      -3.4313      1.00000
      5      -1.0135      1.00000
      6       1.6076      1.00000
      7       3.5791     -0.02556
      8       4.5192     -0.00000
      9       5.1237     -0.00000
     10       5.9364     -0.00000
     11       6.9525     -0.00000
     12       7.4430     -0.00000
     13       7.8217     -0.00000
     14       8.1569     -0.00000
     15       8.2576     -0.00000
     16       9.3205      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5714      1.00000
      2      -6.6528      1.00000
      3      -5.2964      1.00000
      4      -3.4313      1.00000
      5      -1.0135      1.00000
      6       1.6076      1.00000
      7       3.5791     -0.02556
      8       4.5192     -0.00000
      9       5.1237     -0.00000
     10       5.9364     -0.00000
     11       6.9525     -0.00000
     12       7.4430     -0.00000
     13       7.8217     -0.00000
     14       8.1569     -0.00000
     15       8.2576     -0.00000
     16       9.2900      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5714      1.00000
      2      -6.6528      1.00000
      3      -5.2964      1.00000
      4      -3.4313      1.00000
      5      -1.0135      1.00000
      6       1.6076      1.00000
      7       3.5791     -0.02556
      8       4.5192     -0.00000
      9       5.1237     -0.00000
     10       5.9364     -0.00000
     11       6.9525     -0.00000
     12       7.4430     -0.00000
     13       7.8217     -0.00000
     14       8.1569     -0.00000
     15       8.2576     -0.00000
     16       9.4759      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5714      1.00000
      2      -6.6528      1.00000
      3      -5.2964      1.00000
      4      -3.4313      1.00000
      5      -1.0135      1.00000
      6       1.6076      1.00000
      7       3.5791     -0.02556
      8       4.5192     -0.00000
      9       5.1237     -0.00000
     10       5.9364     -0.00000
     11       6.9525     -0.00000
     12       7.4430     -0.00000
     13       7.8217     -0.00000
     14       8.1569     -0.00000
     15       8.2576     -0.00000
     16       9.2909      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5714      1.00000
      2      -6.6528      1.00000
      3      -5.2964      1.00000
      4      -3.4313      1.00000
      5      -1.0135      1.00000
      6       1.6076      1.00000
      7       3.5791     -0.02556
      8       4.5192     -0.00000
      9       5.1237     -0.00000
     10       5.9364     -0.00000
     11       6.9525     -0.00000
     12       7.4430     -0.00000
     13       7.8217     -0.00000
     14       8.1569     -0.00000
     15       8.2576     -0.00000
     16       9.2905      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5714      1.00000
      2      -6.6528      1.00000
      3      -5.2964      1.00000
      4      -3.4313      1.00000
      5      -1.0135      1.00000
      6       1.6076      1.00000
      7       3.5791     -0.02556
      8       4.5192     -0.00000
      9       5.1237     -0.00000
     10       5.9364     -0.00000
     11       6.9525     -0.00000
     12       7.4430     -0.00000
     13       7.8217     -0.00000
     14       8.1569     -0.00000
     15       8.2576     -0.00000
     16       9.4948      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7366      1.00000
      2      -3.8133      1.00000
      3      -2.4577      1.00000
      4      -0.9744      1.00000
      5      -0.7083      1.00000
      6      -0.0549      1.00000
      7       1.2975      1.00000
      8       2.2085      1.00000
      9       3.3143      0.31175
     10       4.4838     -0.00000
     11       5.4108     -0.00000
     12       6.2705     -0.00000
     13       7.1289     -0.00000
     14       7.7315     -0.00000
     15       8.1439     -0.00000
     16       8.5769     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7366      1.00000
      2      -3.8133      1.00000
      3      -2.4577      1.00000
      4      -0.9744      1.00000
      5      -0.7083      1.00000
      6      -0.0549      1.00000
      7       1.2975      1.00000
      8       2.2085      1.00000
      9       3.3143      0.31175
     10       4.4838     -0.00000
     11       5.4108     -0.00000
     12       6.2705     -0.00000
     13       7.1289     -0.00000
     14       7.7315     -0.00000
     15       8.1439     -0.00000
     16       8.5769     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7366      1.00000
      2      -3.8133      1.00000
      3      -2.4577      1.00000
      4      -0.9744      1.00000
      5      -0.7083      1.00000
      6      -0.0549      1.00000
      7       1.2975      1.00000
      8       2.2085      1.00000
      9       3.3143      0.31176
     10       4.4838     -0.00000
     11       5.4108     -0.00000
     12       6.2705     -0.00000
     13       7.1289     -0.00000
     14       7.7315     -0.00000
     15       8.1439     -0.00000
     16       8.5769     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7366      1.00000
      2      -3.8133      1.00000
      3      -2.4577      1.00000
      4      -0.9744      1.00000
      5      -0.7083      1.00000
      6      -0.0549      1.00000
      7       1.2975      1.00000
      8       2.2085      1.00000
      9       3.3143      0.31175
     10       4.4838     -0.00000
     11       5.4108     -0.00000
     12       6.2705     -0.00000
     13       7.1289     -0.00000
     14       7.7315     -0.00000
     15       8.1439     -0.00000
     16       8.5769     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7366      1.00000
      2      -3.8133      1.00000
      3      -2.4577      1.00000
      4      -0.9744      1.00000
      5      -0.7083      1.00000
      6      -0.0549      1.00000
      7       1.2975      1.00000
      8       2.2085      1.00000
      9       3.3143      0.31176
     10       4.4838     -0.00000
     11       5.4108     -0.00000
     12       6.2705     -0.00000
     13       7.1289     -0.00000
     14       7.7315     -0.00000
     15       8.1439     -0.00000
     16       8.5769     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7366      1.00000
      2      -3.8133      1.00000
      3      -2.4577      1.00000
      4      -0.9744      1.00000
      5      -0.7083      1.00000
      6      -0.0549      1.00000
      7       1.2975      1.00000
      8       2.2085      1.00000
      9       3.3143      0.31175
     10       4.4838     -0.00000
     11       5.4108     -0.00000
     12       6.2705     -0.00000
     13       7.1289     -0.00000
     14       7.7315     -0.00000
     15       8.1439     -0.00000
     16       8.5769     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2170      1.00000
      2      -4.2902      1.00000
      3      -2.9275      1.00000
      4      -1.0963      1.00000
      5       1.1161      1.00000
      6       2.1165      1.00000
      7       2.2854      1.00000
      8       2.9997      1.03364
      9       3.4931     -0.03370
     10       4.2496     -0.00000
     11       4.4922     -0.00000
     12       4.8514     -0.00000
     13       6.2046     -0.00000
     14       6.8445     -0.00000
     15       7.2032     -0.00000
     16       8.6733     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2170      1.00000
      2      -4.2902      1.00000
      3      -2.9275      1.00000
      4      -1.0963      1.00000
      5       1.1161      1.00000
      6       2.1165      1.00000
      7       2.2854      1.00000
      8       2.9997      1.03364
      9       3.4931     -0.03370
     10       4.2496     -0.00000
     11       4.4922     -0.00000
     12       4.8514     -0.00000
     13       6.2046     -0.00000
     14       6.8445     -0.00000
     15       7.2032     -0.00000
     16       8.6682     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2170      1.00000
      2      -4.2902      1.00000
      3      -2.9275      1.00000
      4      -1.0963      1.00000
      5       1.1161      1.00000
      6       2.1165      1.00000
      7       2.2854      1.00000
      8       2.9997      1.03364
      9       3.4931     -0.03370
     10       4.2496     -0.00000
     11       4.4922     -0.00000
     12       4.8514     -0.00000
     13       6.2046     -0.00000
     14       6.8445     -0.00000
     15       7.2032     -0.00000
     16       8.6659     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9338      1.00000
      2      -1.9110      1.00000
      3      -1.0337      1.00000
      4      -0.9869      1.00000
      5       0.0981      1.00000
      6       0.4649      1.00000
      7       1.7323      1.00000
      8       1.9001      1.00000
      9       2.5407      1.00000
     10       2.5950      1.00001
     11       4.2103     -0.00000
     12       5.0381     -0.00000
     13       5.2440     -0.00000
     14       6.1416     -0.00000
     15       7.0474     -0.00000
     16       7.3381     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9338      1.00000
      2      -1.9110      1.00000
      3      -1.0337      1.00000
      4      -0.9869      1.00000
      5       0.0981      1.00000
      6       0.4649      1.00000
      7       1.7323      1.00000
      8       1.9001      1.00000
      9       2.5407      1.00000
     10       2.5950      1.00001
     11       4.2103     -0.00000
     12       5.0381     -0.00000
     13       5.2440     -0.00000
     14       6.1416     -0.00000
     15       7.0474     -0.00000
     16       7.3381     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9338      1.00000
      2      -1.9110      1.00000
      3      -1.0337      1.00000
      4      -0.9869      1.00000
      5       0.0981      1.00000
      6       0.4649      1.00000
      7       1.7323      1.00000
      8       1.9001      1.00000
      9       2.5407      1.00000
     10       2.5950      1.00001
     11       4.2103     -0.00000
     12       5.0381     -0.00000
     13       5.2440     -0.00000
     14       6.1416     -0.00000
     15       7.0474     -0.00000
     16       7.3381     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.065  13.768   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.768  23.496   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469   0.000   0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.065  13.768  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.768  23.496  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469   0.000   0.000  15.766   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.337 -61.607   0.000  -0.153  -0.000  -0.000  -0.012   0.000
-61.607  32.908  -0.000   0.072   0.000   0.000   0.008  -0.000
  0.000  -0.000   2.075  -0.000  -0.000  -0.322   0.000   0.000
 -0.153   0.072  -0.000   1.761  -0.000   0.000  -0.270   0.000
 -0.000   0.000  -0.000  -0.000   2.075   0.000   0.000  -0.322
 -0.000   0.000  -0.322   0.000   0.000   0.050  -0.000  -0.000
 -0.012   0.008   0.000  -0.270   0.000  -0.000   0.041  -0.000
  0.000  -0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.008   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     57.3161: real time     57.5318
    FORNL :  cpu time      0.2267: real time      0.2282
    FORCOR:  cpu time      1.2527: real time      1.2556
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.118E-05 0.500E-05 0.182E+03   0.505E-13 0.258E-13 -.181E+03   -.163E-05 -.514E-05 -.117E+01
   0.319E-05 0.792E-06 0.906E+02   -.449E-14 0.409E-14 -.904E+02   -.227E-05 -.926E-06 -.105E+00
   0.167E-06 0.416E-05 -.886E+00   -.135E-12 -.771E-13 0.924E+00   -.254E-06 -.392E-05 -.176E-01
   0.155E-04 0.126E-04 -.926E+02   0.137E-12 0.753E-13 0.921E+02   -.167E-04 -.140E-04 0.472E+00
   0.666E-05 0.127E-05 -.179E+03   -.439E-13 -.246E-13 0.178E+03   -.647E-05 0.124E-06 0.811E+00
 -----------------------------------------------------------------------------------------------
   0.295E-04 0.259E-04 0.212E-01   0.439E-14 0.346E-14 -.568E-13   -.273E-04 -.239E-04 -.122E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000000     -0.163007
      0.00000      0.00000      2.33311         0.000001     -0.000000      0.127000
      1.42873      0.82488      4.66621        -0.000000      0.000000      0.019617
      2.85746      1.64976      6.99871        -0.000001     -0.000001      0.020859
      0.00000      0.00000      9.41052         0.000000      0.000001     -0.004469
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.008307


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82654499 eV

  energy  without entropy=      -13.82580636  energy(sigma->0) =      -13.82629878
 
 d Force = 0.3681673E-04[ 0.341E-04, 0.395E-04]  d Energy = 0.4146349E-04-0.465E-05
 d Force = 0.6041405E+00[ 0.604E+00, 0.604E+00]  d Ewald  = 0.6041405E+00-0.449E-08


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


    POTLOK:  cpu time      1.2528: real time      1.2557


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.220E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  14.1342
 eigenvalue spectrum of G is 14.1342


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


    WAVPRE:  cpu time      0.0040: real time      0.0507
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0337: real time      0.0338
    POTLOK:  cpu time      1.2532: real time      1.2562
    EDDIAG:  cpu time     77.3244: real time     77.6269
    CHARGE:  cpu time      0.0978: real time      0.0983
 writing wavefunctions
     LOOP+:  cpu time    692.9757: real time    695.9953


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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7951: real time      0.7966
    TRIAL :  cpu time     77.8271: real time     78.1327
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0985: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time     79.1801: real time     79.6704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1384032E-02  (-0.1483602E-02)
 number of electron      15.0000000 magnetization      -0.0008763
 augmentation part       -0.0006017 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.19332433
  -Hartree energ DENC   =      -691.77457014
  -exchange      EXHF   =        33.21909169
  -V(xc)+E(xc)   XCENC  =       -83.56341759
  PAW double counting   =    100040.29278513   -99939.32984637
  entropy T*S    EENTRO =        -0.00049821
  eigenvalues    EBANDS =       -35.44338412
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82515516 eV

  energy without entropy =      -13.82465695  energy(sigma->0) =      -13.82498909
  exchange ACFDT corr.  =        -0.00688127  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4585
    SETDIJ:  cpu time      0.7952: real time      0.7968
    TRIAL :  cpu time     77.9578: real time     78.2640
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0989: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     79.3109: real time     79.6205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4138159E-03  (-0.6936498E-03)
 number of electron      15.0000000 magnetization      -0.0008827
 augmentation part       -0.0005948 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.19332433
  -Hartree energ DENC   =      -692.06295370
  -exchange      EXHF   =        33.22052049
  -V(xc)+E(xc)   XCENC  =       -83.56290161
  PAW double counting   =    100046.86902913   -99945.90613319
  entropy T*S    EENTRO =        -0.00047612
  eigenvalues    EBANDS =       -35.15734046
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82556898 eV

  energy without entropy =      -13.82509285  energy(sigma->0) =      -13.82541027
  exchange ACFDT corr.  =        -0.00686278  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4582
    SETDIJ:  cpu time      0.7960: real time      0.7975
    TRIAL :  cpu time     77.8099: real time     78.1156
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0983: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     79.1628: real time     79.4719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4796604E-03  (-0.2763975E-03)
 number of electron      15.0000000 magnetization      -0.0008902
 augmentation part       -0.0005870 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.19332433
  -Hartree energ DENC   =      -692.20892189
  -exchange      EXHF   =        33.22176354
  -V(xc)+E(xc)   XCENC  =       -83.56247715
  PAW double counting   =    100056.72225450   -99955.75936166
  entropy T*S    EENTRO =        -0.00047581
  eigenvalues    EBANDS =       -35.01353843
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82604864 eV

  energy without entropy =      -13.82557283  energy(sigma->0) =      -13.82589004
  exchange ACFDT corr.  =        -0.00683815  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4585: real time      0.4598
    SETDIJ:  cpu time      0.7967: real time      0.7982
    TRIAL :  cpu time     77.7818: real time     78.0877
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0985: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time     79.1374: real time     79.4466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9424603E-04  (-0.2974779E-03)
 number of electron      15.0000000 magnetization      -0.0008983
 augmentation part       -0.0005790 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.19332433
  -Hartree energ DENC   =      -692.16770981
  -exchange      EXHF   =        33.22222978
  -V(xc)+E(xc)   XCENC  =       -83.56232696
  PAW double counting   =    100064.77289018   -99963.80996221
  entropy T*S    EENTRO =        -0.00048131
  eigenvalues    EBANDS =       -35.05549663
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82614289 eV

  energy without entropy =      -13.82566157  energy(sigma->0) =      -13.82598245
  exchange ACFDT corr.  =        -0.00683672  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7958: real time      0.7973
    TRIAL :  cpu time     77.9127: real time     78.2221
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0990: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     79.2672: real time     79.5801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1607480E-03  (-0.5386500E-04)
 number of electron      15.0000000 magnetization      -0.0009070
 augmentation part       -0.0005721 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.19332433
  -Hartree energ DENC   =      -692.10587096
  -exchange      EXHF   =        33.22225886
  -V(xc)+E(xc)   XCENC  =       -83.56231714
  PAW double counting   =    100070.00397385   -99969.04100284
  entropy T*S    EENTRO =        -0.00047126
  eigenvalues    EBANDS =       -35.11757267
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82630363 eV

  energy without entropy =      -13.82583238  energy(sigma->0) =      -13.82614655
  exchange ACFDT corr.  =        -0.00684679  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.8000: real time      0.8016
    TRIAL :  cpu time     77.2935: real time     77.5954
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0990: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     78.6518: real time     78.9571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3736099E-04  (-0.8506623E-04)
 number of electron      15.0000000 magnetization      -0.0009161
 augmentation part       -0.0005664 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.19332433
  -Hartree energ DENC   =      -692.10425915
  -exchange      EXHF   =        33.22223710
  -V(xc)+E(xc)   XCENC  =       -83.56232180
  PAW double counting   =    100075.31547302   -99974.35247060
  entropy T*S    EENTRO =        -0.00045389
  eigenvalues    EBANDS =       -35.11923688
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82634100 eV

  energy without entropy =      -13.82588710  energy(sigma->0) =      -13.82618970
  exchange ACFDT corr.  =        -0.00683919  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4583
    SETDIJ:  cpu time      0.7957: real time      0.7973
    TRIAL :  cpu time     77.8813: real time     78.1897
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0983: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     79.2340: real time     79.5460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3671030E-04  (-0.2469089E-04)
 number of electron      15.0000000 magnetization      -0.0009255
 augmentation part       -0.0005616 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.19332433
  -Hartree energ DENC   =      -692.12932764
  -exchange      EXHF   =        33.22221181
  -V(xc)+E(xc)   XCENC  =       -83.56232764
  PAW double counting   =    100080.55143923   -99979.58839035
  entropy T*S    EENTRO =        -0.00044497
  eigenvalues    EBANDS =       -35.09423781
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82637771 eV

  energy without entropy =      -13.82593274  energy(sigma->0) =      -13.82622938
  exchange ACFDT corr.  =        -0.00682186  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4584
    SETDIJ:  cpu time      0.7955: real time      0.7971
    TRIAL :  cpu time     77.9500: real time     78.2593
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0984: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     79.3027: real time     79.6154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1961707E-04  (-0.1878336E-04)
 number of electron      15.0000000 magnetization      -0.0009351
 augmentation part       -0.0005582 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.19332433
  -Hartree energ DENC   =      -692.13354621
  -exchange      EXHF   =        33.22212926
  -V(xc)+E(xc)   XCENC  =       -83.56235107
  PAW double counting   =    100084.56081043   -99983.59776956
  entropy T*S    EENTRO =        -0.00044254
  eigenvalues    EBANDS =       -35.08993378
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82639732 eV

  energy without entropy =      -13.82595478  energy(sigma->0) =      -13.82624981
  exchange ACFDT corr.  =        -0.00681419  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7957: real time      0.7974
    TRIAL :  cpu time     78.1266: real time     78.4340
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0995: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time     79.4807: real time     79.7916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9120207E-05  (-0.1419943E-04)
 number of electron      15.0000000 magnetization      -0.0009450
 augmentation part       -0.0005558 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.19332433
  -Hartree energ DENC   =      -692.11504837
  -exchange      EXHF   =        33.22204305
  -V(xc)+E(xc)   XCENC  =       -83.56237874
  PAW double counting   =    100087.47456944   -99986.51149660
  entropy T*S    EENTRO =        -0.00043912
  eigenvalues    EBANDS =       -35.10836125
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82640644 eV

  energy without entropy =      -13.82596732  energy(sigma->0) =      -13.82626007
  exchange ACFDT corr.  =        -0.00681304  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4591
    SETDIJ:  cpu time      0.7983: real time      0.7998
    TRIAL :  cpu time     77.8682: real time     78.1780
    CORREC:  cpu time      0.0014: real time      0.0014
    EDDIAG:  cpu time     77.6056: real time     77.9123
    CHARGE:  cpu time      0.0979: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time    156.8296: real time    157.4496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9875636E-05  (-0.5309715E-05)
 number of electron      15.0000000 magnetization      -0.0009552
 augmentation part       -0.0005536 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.19332433
  -Hartree energ DENC   =      -692.10179336
  -exchange      EXHF   =        33.22207732
  -V(xc)+E(xc)   XCENC  =       -83.56238620
  PAW double counting   =    100090.34381876   -99989.38075023
  entropy T*S    EENTRO =        -0.00043399
  eigenvalues    EBANDS =       -35.12160276
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82641632 eV

  energy without entropy =      -13.82598233  energy(sigma->0) =      -13.82627165
  exchange ACFDT corr.  =        -0.00680973  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9159


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8863       2 -69.7684       3 -69.8509       4 -69.7748       5 -69.9226
 
 
 
 E-fermi :   3.2676     XC(G=0):  -5.1265     alpha+bet : -8.9779

 Fermi energy:         3.2676003557

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8724      1.00000
      2      -9.9580      1.00000
      3      -8.6183      1.00000
      4      -6.7658      1.00000
      5      -4.3642      1.00000
      6      -1.6043      1.00000
      7       1.5746      1.00000
      8       4.5887     -0.00000
      9       5.4116     -0.00000
     10       7.9206     -0.00000
     11       7.9728     -0.00000
     12      11.8883      0.00000
     13      12.1661      0.00000
     14      16.0861      0.00000
     15      16.1331      0.00000
     16      16.1763      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4029      1.00000
      2      -9.4873      1.00000
      3      -8.1449      1.00000
      4      -6.2893      1.00000
      5      -3.8789      1.00000
      6      -1.1320      1.00000
      7       2.0523      1.00000
      8       4.9972     -0.00000
      9       5.8030     -0.00000
     10       8.2907     -0.00000
     11       8.3377     -0.00000
     12      11.3647      0.00000
     13      11.8564      0.00000
     14      12.2905      0.00000
     15      12.6712      0.00000
     16      13.1942      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4029      1.00000
      2      -9.4873      1.00000
      3      -8.1449      1.00000
      4      -6.2893      1.00000
      5      -3.8789      1.00000
      6      -1.1320      1.00000
      7       2.0523      1.00000
      8       4.9972     -0.00000
      9       5.8030     -0.00000
     10       8.2907     -0.00000
     11       8.3377     -0.00000
     12      11.3647      0.00000
     13      11.8564      0.00000
     14      12.2905      0.00000
     15      12.6712      0.00000
     16      13.1947      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4029      1.00000
      2      -9.4873      1.00000
      3      -8.1449      1.00000
      4      -6.2893      1.00000
      5      -3.8789      1.00000
      6      -1.1320      1.00000
      7       2.0523      1.00000
      8       4.9972     -0.00000
      9       5.8030     -0.00000
     10       8.2907     -0.00000
     11       8.3377     -0.00000
     12      11.3647      0.00000
     13      11.8564      0.00000
     14      12.2905      0.00000
     15      12.6711      0.00000
     16      13.1938      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9934      1.00000
      2      -8.0737      1.00000
      3      -6.7227      1.00000
      4      -4.8592      1.00000
      5      -2.4303      1.00000
      6       0.2724      1.00000
      7       3.3826      0.09258
      8       5.6616     -0.00000
      9       6.5406     -0.00000
     10       6.8974     -0.00000
     11       7.0531     -0.00000
     12       8.0770     -0.00000
     13       9.3987      0.00000
     14       9.5706      0.00000
     15       9.7985      0.00000
     16      11.5837      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9934      1.00000
      2      -8.0737      1.00000
      3      -6.7227      1.00000
      4      -4.8592      1.00000
      5      -2.4303      1.00000
      6       0.2724      1.00000
      7       3.3826      0.09258
      8       5.6616     -0.00000
      9       6.5406     -0.00000
     10       6.8974     -0.00000
     11       7.0531     -0.00000
     12       8.0770     -0.00000
     13       9.3987      0.00000
     14       9.5706      0.00000
     15       9.7985      0.00000
     16      11.5760      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9934      1.00000
      2      -8.0737      1.00000
      3      -6.7227      1.00000
      4      -4.8592      1.00000
      5      -2.4303      1.00000
      6       0.2724      1.00000
      7       3.3826      0.09258
      8       5.6616     -0.00000
      9       6.5406     -0.00000
     10       6.8974     -0.00000
     11       7.0531     -0.00000
     12       8.0770     -0.00000
     13       9.3987      0.00000
     14       9.5706      0.00000
     15       9.7985      0.00000
     16      11.5716      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6361      1.00000
      2      -5.7099      1.00000
      3      -4.3468      1.00000
      4      -2.4886      1.00000
      5      -0.1611      1.00000
      6       0.8950      1.00000
      7       1.8684      1.00000
      8       2.8375      1.00478
      9       3.3961      0.06098
     10       5.0697     -0.00000
     11       5.7777     -0.00000
     12       7.2942     -0.00000
     13       8.3089     -0.00000
     14       8.9450      0.00000
     15       9.5759      0.00000
     16      10.6281      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6361      1.00000
      2      -5.7099      1.00000
      3      -4.3468      1.00000
      4      -2.4886      1.00000
      5      -0.1611      1.00000
      6       0.8950      1.00000
      7       1.8684      1.00000
      8       2.8375      1.00478
      9       3.3961      0.06098
     10       5.0697     -0.00000
     11       5.7777     -0.00000
     12       7.2942     -0.00000
     13       8.3089     -0.00000
     14       8.9450      0.00000
     15       9.5759      0.00000
     16      10.6639      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6361      1.00000
      2      -5.7099      1.00000
      3      -4.3468      1.00000
      4      -2.4886      1.00000
      5      -0.1611      1.00000
      6       0.8950      1.00000
      7       1.8684      1.00000
      8       2.8375      1.00478
      9       3.3961      0.06098
     10       5.0697     -0.00000
     11       5.7777     -0.00000
     12       7.2942     -0.00000
     13       8.3089     -0.00000
     14       8.9450      0.00000
     15       9.5759      0.00000
     16      10.6218      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3305      1.00000
      2      -3.3054      1.00000
      3      -2.4063      1.00000
      4      -2.4018      1.00000
      5      -1.2759      1.00000
      6      -0.8920      1.00000
      7       0.6452      1.00000
      8       1.3777      1.00000
      9       3.3571      0.16018
     10       3.5130     -0.03546
     11       5.6634     -0.00000
     12       6.0082     -0.00000
     13       8.3704     -0.00000
     14       8.8364      0.00000
     15      10.2378      0.00000
     16      10.5169      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3305      1.00000
      2      -3.3054      1.00000
      3      -2.4063      1.00000
      4      -2.4018      1.00000
      5      -1.2759      1.00000
      6      -0.8920      1.00000
      7       0.6452      1.00000
      8       1.3777      1.00000
      9       3.3571      0.16018
     10       3.5130     -0.03546
     11       5.6634     -0.00000
     12       6.0082     -0.00000
     13       8.3704     -0.00000
     14       8.8364      0.00000
     15      10.2374      0.00000
     16      10.5152      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3305      1.00000
      2      -3.3054      1.00000
      3      -2.4063      1.00000
      4      -2.4018      1.00000
      5      -1.2759      1.00000
      6      -0.8920      1.00000
      7       0.6452      1.00000
      8       1.3777      1.00000
      9       3.3571      0.16018
     10       3.5130     -0.03546
     11       5.6634     -0.00000
     12       6.0082     -0.00000
     13       8.3704     -0.00000
     14       8.8364      0.00000
     15      10.2789      0.00000
     16      10.5190      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4637      1.00000
      2      -8.5453      1.00000
      3      -7.1973      1.00000
      4      -5.3362      1.00000
      5      -2.9116      1.00000
      6      -0.1911      1.00000
      7       2.9704      1.02815
      8       5.7613     -0.00000
      9       6.5674     -0.00000
     10       8.5668     -0.00000
     11       8.6890     -0.00000
     12       9.3345      0.00000
     13       9.4710      0.00000
     14       9.7231      0.00000
     15       9.9211      0.00000
     16      10.6354      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4637      1.00000
      2      -8.5453      1.00000
      3      -7.1973      1.00000
      4      -5.3362      1.00000
      5      -2.9116      1.00000
      6      -0.1911      1.00000
      7       2.9704      1.02815
      8       5.7613     -0.00000
      9       6.5674     -0.00000
     10       8.5668     -0.00000
     11       8.6890     -0.00000
     12       9.3345      0.00000
     13       9.4710      0.00000
     14       9.7231      0.00000
     15       9.9211      0.00000
     16      10.6372      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4637      1.00000
      2      -8.5453      1.00000
      3      -7.1973      1.00000
      4      -5.3362      1.00000
      5      -2.9116      1.00000
      6      -0.1911      1.00000
      7       2.9704      1.02815
      8       5.7613     -0.00000
      9       6.5674     -0.00000
     10       8.5668     -0.00000
     11       8.6890     -0.00000
     12       9.3345      0.00000
     13       9.4710      0.00000
     14       9.7231      0.00000
     15       9.9211      0.00000
     16      10.6354      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5825      1.00000
      2      -6.6578      1.00000
      3      -5.2987      1.00000
      4      -3.4335      1.00000
      5      -1.0104      1.00000
      6       1.6069      1.00000
      7       3.5708     -0.02678
      8       4.5165     -0.00000
      9       5.1259     -0.00000
     10       5.9337     -0.00000
     11       6.9477     -0.00000
     12       7.4401     -0.00000
     13       7.8215     -0.00000
     14       8.1564     -0.00000
     15       8.2579     -0.00000
     16       9.2893      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5825      1.00000
      2      -6.6578      1.00000
      3      -5.2987      1.00000
      4      -3.4335      1.00000
      5      -1.0104      1.00000
      6       1.6069      1.00000
      7       3.5708     -0.02678
      8       4.5165     -0.00000
      9       5.1259     -0.00000
     10       5.9337     -0.00000
     11       6.9477     -0.00000
     12       7.4401     -0.00000
     13       7.8215     -0.00000
     14       8.1564     -0.00000
     15       8.2579     -0.00000
     16       9.2893      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5825      1.00000
      2      -6.6578      1.00000
      3      -5.2987      1.00000
      4      -3.4335      1.00000
      5      -1.0104      1.00000
      6       1.6069      1.00000
      7       3.5708     -0.02678
      8       4.5165     -0.00000
      9       5.1259     -0.00000
     10       5.9337     -0.00000
     11       6.9477     -0.00000
     12       7.4401     -0.00000
     13       7.8215     -0.00000
     14       8.1564     -0.00000
     15       8.2579     -0.00000
     16       9.2893      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5825      1.00000
      2      -6.6578      1.00000
      3      -5.2987      1.00000
      4      -3.4335      1.00000
      5      -1.0104      1.00000
      6       1.6069      1.00000
      7       3.5708     -0.02678
      8       4.5165     -0.00000
      9       5.1259     -0.00000
     10       5.9337     -0.00000
     11       6.9477     -0.00000
     12       7.4401     -0.00000
     13       7.8215     -0.00000
     14       8.1565     -0.00000
     15       8.2579     -0.00000
     16       9.9148      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5825      1.00000
      2      -6.6578      1.00000
      3      -5.2987      1.00000
      4      -3.4335      1.00000
      5      -1.0104      1.00000
      6       1.6069      1.00000
      7       3.5708     -0.02678
      8       4.5165     -0.00000
      9       5.1259     -0.00000
     10       5.9337     -0.00000
     11       6.9477     -0.00000
     12       7.4401     -0.00000
     13       7.8215     -0.00000
     14       8.1564     -0.00000
     15       8.2579     -0.00000
     16       9.2894      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5825      1.00000
      2      -6.6578      1.00000
      3      -5.2987      1.00000
      4      -3.4335      1.00000
      5      -1.0104      1.00000
      6       1.6069      1.00000
      7       3.5708     -0.02678
      8       4.5165     -0.00000
      9       5.1259     -0.00000
     10       5.9337     -0.00000
     11       6.9477     -0.00000
     12       7.4401     -0.00000
     13       7.8215     -0.00000
     14       8.1564     -0.00000
     15       8.2579     -0.00000
     16       9.2896      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7478      1.00000
      2      -3.8185      1.00000
      3      -2.4602      1.00000
      4      -0.9851      1.00000
      5      -0.7123      1.00000
      6      -0.0591      1.00000
      7       1.2963      1.00000
      8       2.2104      1.00000
      9       3.3117      0.31658
     10       4.4830     -0.00000
     11       5.4108     -0.00000
     12       6.2638     -0.00000
     13       7.1275     -0.00000
     14       7.7346     -0.00000
     15       8.1446     -0.00000
     16       8.5748     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7478      1.00000
      2      -3.8185      1.00000
      3      -2.4602      1.00000
      4      -0.9851      1.00000
      5      -0.7123      1.00000
      6      -0.0591      1.00000
      7       1.2963      1.00000
      8       2.2104      1.00000
      9       3.3117      0.31658
     10       4.4830     -0.00000
     11       5.4108     -0.00000
     12       6.2638     -0.00000
     13       7.1275     -0.00000
     14       7.7346     -0.00000
     15       8.1446     -0.00000
     16       8.5748     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7478      1.00000
      2      -3.8185      1.00000
      3      -2.4602      1.00000
      4      -0.9851      1.00000
      5      -0.7123      1.00000
      6      -0.0591      1.00000
      7       1.2964      1.00000
      8       2.2104      1.00000
      9       3.3117      0.31657
     10       4.4830     -0.00000
     11       5.4108     -0.00000
     12       6.2638     -0.00000
     13       7.1275     -0.00000
     14       7.7346     -0.00000
     15       8.1446     -0.00000
     16       8.5748     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7478      1.00000
      2      -3.8185      1.00000
      3      -2.4602      1.00000
      4      -0.9851      1.00000
      5      -0.7123      1.00000
      6      -0.0591      1.00000
      7       1.2963      1.00000
      8       2.2104      1.00000
      9       3.3117      0.31658
     10       4.4830     -0.00000
     11       5.4108     -0.00000
     12       6.2638     -0.00000
     13       7.1275     -0.00000
     14       7.7346     -0.00000
     15       8.1446     -0.00000
     16       8.5748     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7478      1.00000
      2      -3.8185      1.00000
      3      -2.4602      1.00000
      4      -0.9851      1.00000
      5      -0.7123      1.00000
      6      -0.0591      1.00000
      7       1.2964      1.00000
      8       2.2104      1.00000
      9       3.3117      0.31657
     10       4.4830     -0.00000
     11       5.4108     -0.00000
     12       6.2638     -0.00000
     13       7.1275     -0.00000
     14       7.7346     -0.00000
     15       8.1446     -0.00000
     16       8.5748     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7478      1.00000
      2      -3.8185      1.00000
      3      -2.4602      1.00000
      4      -0.9851      1.00000
      5      -0.7123      1.00000
      6      -0.0591      1.00000
      7       1.2963      1.00000
      8       2.2104      1.00000
      9       3.3117      0.31658
     10       4.4830     -0.00000
     11       5.4108     -0.00000
     12       6.2638     -0.00000
     13       7.1275     -0.00000
     14       7.7346     -0.00000
     15       8.1446     -0.00000
     16       8.5748     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2282      1.00000
      2      -4.2954      1.00000
      3      -2.9300      1.00000
      4      -1.0990      1.00000
      5       1.1170      1.00000
      6       2.1057      1.00000
      7       2.2758      1.00000
      8       2.9943      1.03301
      9       3.4899     -0.03322
     10       4.2482     -0.00000
     11       4.4899     -0.00000
     12       4.8495     -0.00000
     13       6.2026     -0.00000
     14       6.8430     -0.00000
     15       7.2094     -0.00000
     16       8.6791     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2282      1.00000
      2      -4.2954      1.00000
      3      -2.9300      1.00000
      4      -1.0990      1.00000
      5       1.1170      1.00000
      6       2.1057      1.00000
      7       2.2758      1.00000
      8       2.9943      1.03301
      9       3.4899     -0.03322
     10       4.2482     -0.00000
     11       4.4899     -0.00000
     12       4.8495     -0.00000
     13       6.2026     -0.00000
     14       6.8430     -0.00000
     15       7.2094     -0.00000
     16       8.7057     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2282      1.00000
      2      -4.2954      1.00000
      3      -2.9300      1.00000
      4      -1.0990      1.00000
      5       1.1170      1.00000
      6       2.1057      1.00000
      7       2.2758      1.00000
      8       2.9943      1.03301
      9       3.4899     -0.03322
     10       4.2482     -0.00000
     11       4.4899     -0.00000
     12       4.8495     -0.00000
     13       6.2026     -0.00000
     14       6.8430     -0.00000
     15       7.2094     -0.00000
     16       8.6780     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9454      1.00000
      2      -1.9220      1.00000
      3      -1.0398      1.00000
      4      -0.9917      1.00000
      5       0.0953      1.00000
      6       0.4625      1.00000
      7       1.7216      1.00000
      8       1.8965      1.00000
      9       2.5362      1.00000
     10       2.5934      1.00001
     11       4.2097     -0.00000
     12       5.0411     -0.00000
     13       5.2460     -0.00000
     14       6.1392     -0.00000
     15       7.0472     -0.00000
     16       7.3380     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9454      1.00000
      2      -1.9220      1.00000
      3      -1.0398      1.00000
      4      -0.9917      1.00000
      5       0.0953      1.00000
      6       0.4625      1.00000
      7       1.7216      1.00000
      8       1.8965      1.00000
      9       2.5362      1.00000
     10       2.5934      1.00001
     11       4.2097     -0.00000
     12       5.0411     -0.00000
     13       5.2460     -0.00000
     14       6.1392     -0.00000
     15       7.0472     -0.00000
     16       7.3380     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9454      1.00000
      2      -1.9220      1.00000
      3      -1.0398      1.00000
      4      -0.9917      1.00000
      5       0.0953      1.00000
      6       0.4625      1.00000
      7       1.7216      1.00000
      8       1.8965      1.00000
      9       2.5362      1.00000
     10       2.5934      1.00001
     11       4.2097     -0.00000
     12       5.0411     -0.00000
     13       5.2460     -0.00000
     14       6.1392     -0.00000
     15       7.0472     -0.00000
     16       7.3380     -0.00000
 Fermi energy:         3.2676003557

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8727      1.00000
      2      -9.9583      1.00000
      3      -8.6186      1.00000
      4      -6.7664      1.00000
      5      -4.3646      1.00000
      6      -1.6046      1.00000
      7       1.5742      1.00000
      8       4.5885     -0.00000
      9       5.4115     -0.00000
     10       7.9205     -0.00000
     11       7.9726     -0.00000
     12      11.8882      0.00000
     13      12.1660      0.00000
     14      16.0864      0.00000
     15      16.1680      0.00000
     16      16.3440      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4033      1.00000
      2      -9.4877      1.00000
      3      -8.1452      1.00000
      4      -6.2899      1.00000
      5      -3.8792      1.00000
      6      -1.1323      1.00000
      7       2.0519      1.00000
      8       4.9970     -0.00000
      9       5.8030     -0.00000
     10       8.2906     -0.00000
     11       8.3375     -0.00000
     12      11.3645      0.00000
     13      11.8562      0.00000
     14      12.2903      0.00000
     15      12.6710      0.00000
     16      13.1996      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4033      1.00000
      2      -9.4877      1.00000
      3      -8.1452      1.00000
      4      -6.2899      1.00000
      5      -3.8792      1.00000
      6      -1.1323      1.00000
      7       2.0519      1.00000
      8       4.9970     -0.00000
      9       5.8030     -0.00000
     10       8.2906     -0.00000
     11       8.3375     -0.00000
     12      11.3645      0.00000
     13      11.8562      0.00000
     14      12.2903      0.00000
     15      12.6711      0.00000
     16      13.1972      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4033      1.00000
      2      -9.4877      1.00000
      3      -8.1452      1.00000
      4      -6.2899      1.00000
      5      -3.8792      1.00000
      6      -1.1323      1.00000
      7       2.0519      1.00000
      8       4.9970     -0.00000
      9       5.8030     -0.00000
     10       8.2906     -0.00000
     11       8.3375     -0.00000
     12      11.3645      0.00000
     13      11.8562      0.00000
     14      12.2903      0.00000
     15      12.6709      0.00000
     16      13.1928      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9938      1.00000
      2      -8.0740      1.00000
      3      -6.7231      1.00000
      4      -4.8599      1.00000
      5      -2.4307      1.00000
      6       0.2721      1.00000
      7       3.3823      0.09341
      8       5.6613     -0.00000
      9       6.5404     -0.00000
     10       6.8971     -0.00000
     11       7.0530     -0.00000
     12       8.0766     -0.00000
     13       9.3985      0.00000
     14       9.5702      0.00000
     15       9.7981      0.00000
     16      11.5825      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9938      1.00000
      2      -8.0740      1.00000
      3      -6.7231      1.00000
      4      -4.8599      1.00000
      5      -2.4307      1.00000
      6       0.2721      1.00000
      7       3.3823      0.09341
      8       5.6613     -0.00000
      9       6.5404     -0.00000
     10       6.8971     -0.00000
     11       7.0530     -0.00000
     12       8.0766     -0.00000
     13       9.3985      0.00000
     14       9.5702      0.00000
     15       9.7981      0.00000
     16      11.5708      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9938      1.00000
      2      -8.0740      1.00000
      3      -6.7231      1.00000
      4      -4.8599      1.00000
      5      -2.4307      1.00000
      6       0.2721      1.00000
      7       3.3823      0.09341
      8       5.6613     -0.00000
      9       6.5404     -0.00000
     10       6.8971     -0.00000
     11       7.0530     -0.00000
     12       8.0766     -0.00000
     13       9.3985      0.00000
     14       9.5702      0.00000
     15       9.7981      0.00000
     16      11.7233      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6365      1.00000
      2      -5.7103      1.00000
      3      -4.3473      1.00000
      4      -2.4894      1.00000
      5      -0.1616      1.00000
      6       0.8947      1.00000
      7       1.8680      1.00000
      8       2.8372      1.00475
      9       3.3955      0.06208
     10       5.0688     -0.00000
     11       5.7773     -0.00000
     12       7.2937     -0.00000
     13       8.3086     -0.00000
     14       8.9450      0.00000
     15       9.5756      0.00000
     16      10.6216      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6365      1.00000
      2      -5.7103      1.00000
      3      -4.3473      1.00000
      4      -2.4894      1.00000
      5      -0.1616      1.00000
      6       0.8947      1.00000
      7       1.8680      1.00000
      8       2.8372      1.00475
      9       3.3955      0.06208
     10       5.0688     -0.00000
     11       5.7773     -0.00000
     12       7.2937     -0.00000
     13       8.3086     -0.00000
     14       8.9450      0.00000
     15       9.5756      0.00000
     16      10.6778      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6365      1.00000
      2      -5.7103      1.00000
      3      -4.3473      1.00000
      4      -2.4894      1.00000
      5      -0.1616      1.00000
      6       0.8947      1.00000
      7       1.8680      1.00000
      8       2.8372      1.00475
      9       3.3955      0.06208
     10       5.0688     -0.00000
     11       5.7773     -0.00000
     12       7.2937     -0.00000
     13       8.3086     -0.00000
     14       8.9450      0.00000
     15       9.5756      0.00000
     16      10.6218      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3309      1.00000
      2      -3.3057      1.00000
      3      -2.4067      1.00000
      4      -2.4022      1.00000
      5      -1.2764      1.00000
      6      -0.8925      1.00000
      7       0.6445      1.00000
      8       1.3766      1.00000
      9       3.3563      0.16254
     10       3.5126     -0.03546
     11       5.6628     -0.00000
     12       6.0079     -0.00000
     13       8.3699     -0.00000
     14       8.8362      0.00000
     15      10.2445      0.00000
     16      10.5156      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3309      1.00000
      2      -3.3057      1.00000
      3      -2.4067      1.00000
      4      -2.4022      1.00000
      5      -1.2764      1.00000
      6      -0.8925      1.00000
      7       0.6445      1.00000
      8       1.3766      1.00000
      9       3.3563      0.16254
     10       3.5126     -0.03546
     11       5.6628     -0.00000
     12       6.0079     -0.00000
     13       8.3699     -0.00000
     14       8.8362      0.00000
     15      10.2374      0.00000
     16      10.5161      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3309      1.00000
      2      -3.3057      1.00000
      3      -2.4067      1.00000
      4      -2.4022      1.00000
      5      -1.2764      1.00000
      6      -0.8925      1.00000
      7       0.6445      1.00000
      8       1.3766      1.00000
      9       3.3563      0.16253
     10       3.5126     -0.03546
     11       5.6628     -0.00000
     12       6.0079     -0.00000
     13       8.3699     -0.00000
     14       8.8362      0.00000
     15      10.3518      0.00000
     16      10.5249      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4641      1.00000
      2      -8.5457      1.00000
      3      -7.1977      1.00000
      4      -5.3369      1.00000
      5      -2.9120      1.00000
      6      -0.1915      1.00000
      7       2.9700      1.02807
      8       5.7611     -0.00000
      9       6.5673     -0.00000
     10       8.5666     -0.00000
     11       8.6888     -0.00000
     12       9.3343      0.00000
     13       9.4707      0.00000
     14       9.7228      0.00000
     15       9.9208      0.00000
     16      10.6352      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4641      1.00000
      2      -8.5457      1.00000
      3      -7.1977      1.00000
      4      -5.3369      1.00000
      5      -2.9120      1.00000
      6      -0.1915      1.00000
      7       2.9700      1.02807
      8       5.7611     -0.00000
      9       6.5673     -0.00000
     10       8.5666     -0.00000
     11       8.6888     -0.00000
     12       9.3343      0.00000
     13       9.4707      0.00000
     14       9.7228      0.00000
     15       9.9210      0.00000
     16      10.6521      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4641      1.00000
      2      -8.5457      1.00000
      3      -7.1977      1.00000
      4      -5.3369      1.00000
      5      -2.9120      1.00000
      6      -0.1915      1.00000
      7       2.9700      1.02807
      8       5.7611     -0.00000
      9       6.5673     -0.00000
     10       8.5666     -0.00000
     11       8.6888     -0.00000
     12       9.3343      0.00000
     13       9.4707      0.00000
     14       9.7228      0.00000
     15       9.9208      0.00000
     16      10.6383      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5829      1.00000
      2      -6.6582      1.00000
      3      -5.2991      1.00000
      4      -3.4343      1.00000
      5      -1.0108      1.00000
      6       1.6065      1.00000
      7       3.5705     -0.02684
      8       4.5162     -0.00000
      9       5.1255     -0.00000
     10       5.9333     -0.00000
     11       6.9475     -0.00000
     12       7.4394     -0.00000
     13       7.8212     -0.00000
     14       8.1562     -0.00000
     15       8.2577     -0.00000
     16       9.3054      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5829      1.00000
      2      -6.6582      1.00000
      3      -5.2991      1.00000
      4      -3.4343      1.00000
      5      -1.0108      1.00000
      6       1.6065      1.00000
      7       3.5705     -0.02684
      8       4.5162     -0.00000
      9       5.1255     -0.00000
     10       5.9333     -0.00000
     11       6.9475     -0.00000
     12       7.4394     -0.00000
     13       7.8212     -0.00000
     14       8.1562     -0.00000
     15       8.2577     -0.00000
     16       9.2891      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5829      1.00000
      2      -6.6582      1.00000
      3      -5.2991      1.00000
      4      -3.4343      1.00000
      5      -1.0108      1.00000
      6       1.6065      1.00000
      7       3.5705     -0.02684
      8       4.5162     -0.00000
      9       5.1255     -0.00000
     10       5.9333     -0.00000
     11       6.9475     -0.00000
     12       7.4394     -0.00000
     13       7.8212     -0.00000
     14       8.1562     -0.00000
     15       8.2577     -0.00000
     16       9.4131      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5829      1.00000
      2      -6.6582      1.00000
      3      -5.2991      1.00000
      4      -3.4343      1.00000
      5      -1.0108      1.00000
      6       1.6065      1.00000
      7       3.5705     -0.02684
      8       4.5162     -0.00000
      9       5.1255     -0.00000
     10       5.9333     -0.00000
     11       6.9475     -0.00000
     12       7.4394     -0.00000
     13       7.8212     -0.00000
     14       8.1562     -0.00000
     15       8.2577     -0.00000
     16       9.2894      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5829      1.00000
      2      -6.6582      1.00000
      3      -5.2991      1.00000
      4      -3.4343      1.00000
      5      -1.0108      1.00000
      6       1.6065      1.00000
      7       3.5705     -0.02684
      8       4.5162     -0.00000
      9       5.1255     -0.00000
     10       5.9333     -0.00000
     11       6.9475     -0.00000
     12       7.4394     -0.00000
     13       7.8212     -0.00000
     14       8.1562     -0.00000
     15       8.2577     -0.00000
     16       9.2894      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5829      1.00000
      2      -6.6582      1.00000
      3      -5.2991      1.00000
      4      -3.4343      1.00000
      5      -1.0108      1.00000
      6       1.6065      1.00000
      7       3.5705     -0.02684
      8       4.5162     -0.00000
      9       5.1255     -0.00000
     10       5.9333     -0.00000
     11       6.9475     -0.00000
     12       7.4394     -0.00000
     13       7.8212     -0.00000
     14       8.1562     -0.00000
     15       8.2577     -0.00000
     16       9.4012      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7482      1.00000
      2      -3.8189      1.00000
      3      -2.4607      1.00000
      4      -0.9855      1.00000
      5      -0.7131      1.00000
      6      -0.0596      1.00000
      7       1.2959      1.00000
      8       2.2098      1.00000
      9       3.3107      0.32023
     10       4.4826     -0.00000
     11       5.4103     -0.00000
     12       6.2635     -0.00000
     13       7.1272     -0.00000
     14       7.7343     -0.00000
     15       8.1442     -0.00000
     16       8.5745     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7482      1.00000
      2      -3.8189      1.00000
      3      -2.4607      1.00000
      4      -0.9855      1.00000
      5      -0.7131      1.00000
      6      -0.0596      1.00000
      7       1.2959      1.00000
      8       2.2098      1.00000
      9       3.3107      0.32023
     10       4.4826     -0.00000
     11       5.4103     -0.00000
     12       6.2635     -0.00000
     13       7.1272     -0.00000
     14       7.7343     -0.00000
     15       8.1442     -0.00000
     16       8.5745     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7482      1.00000
      2      -3.8189      1.00000
      3      -2.4607      1.00000
      4      -0.9855      1.00000
      5      -0.7131      1.00000
      6      -0.0596      1.00000
      7       1.2959      1.00000
      8       2.2098      1.00000
      9       3.3107      0.32023
     10       4.4826     -0.00000
     11       5.4103     -0.00000
     12       6.2635     -0.00000
     13       7.1272     -0.00000
     14       7.7343     -0.00000
     15       8.1442     -0.00000
     16       8.5745     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7482      1.00000
      2      -3.8189      1.00000
      3      -2.4607      1.00000
      4      -0.9855      1.00000
      5      -0.7131      1.00000
      6      -0.0596      1.00000
      7       1.2959      1.00000
      8       2.2098      1.00000
      9       3.3107      0.32022
     10       4.4826     -0.00000
     11       5.4103     -0.00000
     12       6.2635     -0.00000
     13       7.1272     -0.00000
     14       7.7343     -0.00000
     15       8.1442     -0.00000
     16       8.5745     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7482      1.00000
      2      -3.8189      1.00000
      3      -2.4607      1.00000
      4      -0.9855      1.00000
      5      -0.7131      1.00000
      6      -0.0596      1.00000
      7       1.2959      1.00000
      8       2.2098      1.00000
      9       3.3107      0.32023
     10       4.4826     -0.00000
     11       5.4103     -0.00000
     12       6.2635     -0.00000
     13       7.1272     -0.00000
     14       7.7343     -0.00000
     15       8.1442     -0.00000
     16       8.5745     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7482      1.00000
      2      -3.8189      1.00000
      3      -2.4607      1.00000
      4      -0.9855      1.00000
      5      -0.7131      1.00000
      6      -0.0596      1.00000
      7       1.2959      1.00000
      8       2.2098      1.00000
      9       3.3107      0.32023
     10       4.4826     -0.00000
     11       5.4103     -0.00000
     12       6.2635     -0.00000
     13       7.1272     -0.00000
     14       7.7343     -0.00000
     15       8.1442     -0.00000
     16       8.5745     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2286      1.00000
      2      -4.2957      1.00000
      3      -2.9304      1.00000
      4      -1.0998      1.00000
      5       1.1165      1.00000
      6       2.1054      1.00000
      7       2.2754      1.00000
      8       2.9940      1.03296
      9       3.4896     -0.03316
     10       4.2479     -0.00000
     11       4.4893     -0.00000
     12       4.8490     -0.00000
     13       6.2019     -0.00000
     14       6.8422     -0.00000
     15       7.2091     -0.00000
     16       8.6744     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2286      1.00000
      2      -4.2957      1.00000
      3      -2.9304      1.00000
      4      -1.0998      1.00000
      5       1.1165      1.00000
      6       2.1054      1.00000
      7       2.2754      1.00000
      8       2.9940      1.03296
      9       3.4896     -0.03316
     10       4.2479     -0.00000
     11       4.4893     -0.00000
     12       4.8490     -0.00000
     13       6.2019     -0.00000
     14       6.8422     -0.00000
     15       7.2091     -0.00000
     16       8.6697     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2286      1.00000
      2      -4.2957      1.00000
      3      -2.9304      1.00000
      4      -1.0998      1.00000
      5       1.1165      1.00000
      6       2.1054      1.00000
      7       2.2754      1.00000
      8       2.9940      1.03296
      9       3.4896     -0.03316
     10       4.2479     -0.00000
     11       4.4893     -0.00000
     12       4.8490     -0.00000
     13       6.2019     -0.00000
     14       6.8422     -0.00000
     15       7.2091     -0.00000
     16       8.6674     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9457      1.00000
      2      -1.9224      1.00000
      3      -1.0402      1.00000
      4      -0.9921      1.00000
      5       0.0948      1.00000
      6       0.4620      1.00000
      7       1.7213      1.00000
      8       1.8958      1.00000
      9       2.5354      1.00000
     10       2.5930      1.00001
     11       4.2093     -0.00000
     12       5.0405     -0.00000
     13       5.2456     -0.00000
     14       6.1384     -0.00000
     15       7.0467     -0.00000
     16       7.3377     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9457      1.00000
      2      -1.9224      1.00000
      3      -1.0402      1.00000
      4      -0.9921      1.00000
      5       0.0948      1.00000
      6       0.4620      1.00000
      7       1.7213      1.00000
      8       1.8958      1.00000
      9       2.5354      1.00000
     10       2.5930      1.00001
     11       4.2093     -0.00000
     12       5.0405     -0.00000
     13       5.2456     -0.00000
     14       6.1384     -0.00000
     15       7.0467     -0.00000
     16       7.3377     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9457      1.00000
      2      -1.9224      1.00000
      3      -1.0402      1.00000
      4      -0.9921      1.00000
      5       0.0948      1.00000
      6       0.4620      1.00000
      7       1.7213      1.00000
      8       1.8958      1.00000
      9       2.5354      1.00000
     10       2.5930      1.00001
     11       4.2093     -0.00000
     12       5.0405     -0.00000
     13       5.2456     -0.00000
     14       6.1384     -0.00000
     15       7.0467     -0.00000
     16       7.3377     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.066  13.768   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.768  23.497   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469  -0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.768   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.768  23.497   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469  -0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.359 -61.619   0.000  -0.152   0.000  -0.000  -0.012  -0.000
-61.619  32.914  -0.000   0.072  -0.000   0.000   0.008   0.000
  0.000  -0.000   2.076  -0.000  -0.000  -0.322   0.000   0.000
 -0.152   0.072  -0.000   1.760  -0.000   0.000  -0.269   0.000
  0.000  -0.000  -0.000  -0.000   2.076   0.000   0.000  -0.322
 -0.000   0.000  -0.322   0.000   0.000   0.050  -0.000  -0.000
 -0.012   0.008   0.000  -0.269   0.000  -0.000   0.041  -0.000
 -0.000   0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.009   0.005   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.005  -0.003  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     57.2473: real time     57.4634
    FORNL :  cpu time      0.2278: real time      0.2293
    FORCOR:  cpu time      1.2518: real time      1.2546
    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
 -----------------------------------------------------------------------------------------------
   0.412E-05 -.167E-05 0.182E+03   0.505E-13 0.258E-13 -.181E+03   -.401E-05 0.151E-05 -.117E+01
   0.461E-05 -.553E-05 0.908E+02   -.426E-14 0.419E-14 -.905E+02   -.585E-05 0.620E-05 -.109E+00
   0.227E-05 0.241E-05 -.766E+00   -.140E-12 -.859E-13 0.801E+00   -.227E-05 -.272E-05 -.397E-01
   -.644E-05 -.571E-05 -.928E+02   0.131E-12 0.833E-13 0.923E+02   0.753E-05 0.822E-05 0.505E+00
   0.432E-06 -.673E-05 -.179E+03   -.328E-13 -.240E-13 0.178E+03   -.269E-06 0.603E-05 0.826E+00
 -----------------------------------------------------------------------------------------------
   0.600E-05 -.178E-04 -.124E-01   0.439E-14 0.346E-14 0.000E+00   -.487E-05 0.192E-04 0.781E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000001     -0.162260
      0.00000      0.00000      2.33311        -0.000001      0.000000      0.122531
      1.42873      0.82488      4.66621        -0.000001     -0.000001     -0.002379
      2.85746      1.64976      6.99370         0.000001      0.000002      0.029100
      0.00000      0.00000      9.40427         0.000000     -0.000001      0.013007
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002     -0.002974


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82641632 eV

  energy  without entropy=      -13.82598233  energy(sigma->0) =      -13.82627165
 
 d Force =-0.1518609E-03[-0.227E-03,-0.766E-04]  d Energy =-0.1286689E-03-0.232E-04
 d Force =-0.1576784E+01[-0.158E+01,-0.158E+01]  d Ewald  =-0.1576784E+01 0.599E-07


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


    POTLOK:  cpu time      1.2526: real time      1.2556


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.490E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   8.3585
 eigenvalue spectrum of G is  8.3585


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


    WAVPRE:  cpu time      0.0041: real time      0.0492
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0338: real time      0.0339
    POTLOK:  cpu time      1.2559: real time      1.2588
    EDDIAG:  cpu time     77.5988: real time     77.9035
    CHARGE:  cpu time      0.0981: real time      0.0986
 writing wavefunctions
     LOOP+:  cpu time   1008.8385: real time   1013.1800


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


    POTLOK:  cpu time      0.4583: real time      0.4597
    SETDIJ:  cpu time      0.7962: real time      0.7978
    TRIAL :  cpu time     77.6736: real time     77.9823
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0994: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     79.0302: real time     79.4644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1772514E-02  (-0.2104189E-02)
 number of electron      15.0000000 magnetization      -0.0010212
 augmentation part       -0.0006048 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.21348677
  -Hartree energ DENC   =      -690.70791306
  -exchange      EXHF   =        33.21635731
  -V(xc)+E(xc)   XCENC  =       -83.56416163
  PAW double counting   =    100021.39741926   -99920.43363718
  entropy T*S    EENTRO =        -0.00082329
  eigenvalues    EBANDS =       -34.52680515
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82463393 eV

  energy without entropy =      -13.82381064  energy(sigma->0) =      -13.82435950
  exchange ACFDT corr.  =        -0.00715537  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4581
    SETDIJ:  cpu time      0.7954: real time      0.7970
    TRIAL :  cpu time     78.0335: real time     78.3449
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0984: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     79.3858: real time     79.7006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7204785E-03  (-0.1042843E-02)
 number of electron      15.0000000 magnetization      -0.0010289
 augmentation part       -0.0006063 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.21348677
  -Hartree energ DENC   =      -690.19843726
  -exchange      EXHF   =        33.21413074
  -V(xc)+E(xc)   XCENC  =       -83.56497252
  PAW double counting   =    100013.21806427   -99912.25428897
  entropy T*S    EENTRO =        -0.00086581
  eigenvalues    EBANDS =       -35.03389841
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82535441 eV

  energy without entropy =      -13.82448860  energy(sigma->0) =      -13.82506580
  exchange ACFDT corr.  =        -0.00721034  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4584: real time      0.4597
    SETDIJ:  cpu time      0.7944: real time      0.7960
    TRIAL :  cpu time     78.0254: real time     78.3345
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0986: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     79.3786: real time     79.6910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7058331E-03  (-0.4734328E-03)
 number of electron      15.0000000 magnetization      -0.0010382
 augmentation part       -0.0006083 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.21348677
  -Hartree energ DENC   =      -689.95473184
  -exchange      EXHF   =        33.21231289
  -V(xc)+E(xc)   XCENC  =       -83.56560430
  PAW double counting   =    100005.03275945   -99904.06898511
  entropy T*S    EENTRO =        -0.00085987
  eigenvalues    EBANDS =       -35.27581653
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82606024 eV

  energy without entropy =      -13.82520037  energy(sigma->0) =      -13.82577362
  exchange ACFDT corr.  =        -0.00725516  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7957: real time      0.7973
    TRIAL :  cpu time     77.7899: real time     78.0979
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0982: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     79.1425: real time     79.4540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2115227E-03  (-0.4026937E-03)
 number of electron      15.0000000 magnetization      -0.0010485
 augmentation part       -0.0006123 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.21348677
  -Hartree energ DENC   =      -690.06559451
  -exchange      EXHF   =        33.21182254
  -V(xc)+E(xc)   XCENC  =       -83.56576911
  PAW double counting   =    100004.50191150   -99903.53820532
  entropy T*S    EENTRO =        -0.00084474
  eigenvalues    EBANDS =       -35.16444800
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82627176 eV

  energy without entropy =      -13.82542703  energy(sigma->0) =      -13.82599018
  exchange ACFDT corr.  =        -0.00725053  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4583: real time      0.4597
    SETDIJ:  cpu time      0.7945: real time      0.7961
    TRIAL :  cpu time     78.1054: real time     78.4151
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0989: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     79.4590: real time     79.7721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1982859E-03  (-0.6281491E-04)
 number of electron      15.0000000 magnetization      -0.0010591
 augmentation part       -0.0006148 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.21348677
  -Hartree energ DENC   =      -690.20593622
  -exchange      EXHF   =        33.21204545
  -V(xc)+E(xc)   XCENC  =       -83.56569968
  PAW double counting   =    100009.65291805   -99908.68931599
  entropy T*S    EENTRO =        -0.00085807
  eigenvalues    EBANDS =       -35.02450793
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82647005 eV

  energy without entropy =      -13.82561198  energy(sigma->0) =      -13.82618403
  exchange ACFDT corr.  =        -0.00723303  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7951: real time      0.7967
    TRIAL :  cpu time     78.2082: real time     78.5169
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0992: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     79.5617: real time     79.8738

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3892336E-04  (-0.9402867E-04)
 number of electron      15.0000000 magnetization      -0.0010699
 augmentation part       -0.0006142 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.21348677
  -Hartree energ DENC   =      -690.20937342
  -exchange      EXHF   =        33.21220718
  -V(xc)+E(xc)   XCENC  =       -83.56564910
  PAW double counting   =    100016.02649866   -99915.06293250
  entropy T*S    EENTRO =        -0.00088344
  eigenvalues    EBANDS =       -35.02127274
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82650897 eV

  energy without entropy =      -13.82562553  energy(sigma->0) =      -13.82621449
  exchange ACFDT corr.  =        -0.00724523  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4583
    SETDIJ:  cpu time      0.7947: real time      0.7963
    TRIAL :  cpu time     77.8694: real time     78.1809
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0986: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     79.2215: real time     79.5364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3399076E-04  (-0.2702119E-04)
 number of electron      15.0000000 magnetization      -0.0010807
 augmentation part       -0.0006114 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.21348677
  -Hartree energ DENC   =      -690.15046281
  -exchange      EXHF   =        33.21222581
  -V(xc)+E(xc)   XCENC  =       -83.56564062
  PAW double counting   =    100023.08674382   -99922.12319294
  entropy T*S    EENTRO =        -0.00089557
  eigenvalues    EBANDS =       -35.08020380
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82654296 eV

  energy without entropy =      -13.82564739  energy(sigma->0) =      -13.82624444
  exchange ACFDT corr.  =        -0.00727088  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4591
    SETDIJ:  cpu time      0.7988: real time      0.8004
    TRIAL :  cpu time     77.9619: real time     78.2699
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0992: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     79.3194: real time     79.6308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1993673E-04  (-0.2118404E-04)
 number of electron      15.0000000 magnetization      -0.0010916
 augmentation part       -0.0006071 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.21348677
  -Hartree energ DENC   =      -690.13313614
  -exchange      EXHF   =        33.21229241
  -V(xc)+E(xc)   XCENC  =       -83.56561402
  PAW double counting   =    100031.42880941   -99930.46528804
  entropy T*S    EENTRO =        -0.00089756
  eigenvalues    EBANDS =       -35.09760197
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82656290 eV

  energy without entropy =      -13.82566534  energy(sigma->0) =      -13.82626371
  exchange ACFDT corr.  =        -0.00728241  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4587
    SETDIJ:  cpu time      0.7951: real time      0.7967
    TRIAL :  cpu time     77.2309: real time     77.5343
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0990: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     78.5842: real time     78.8910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9822514E-05  (-0.1655905E-04)
 number of electron      15.0000000 magnetization      -0.0011026
 augmentation part       -0.0006023 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.21348677
  -Hartree energ DENC   =      -690.16289892
  -exchange      EXHF   =        33.21238177
  -V(xc)+E(xc)   XCENC  =       -83.56557722
  PAW double counting   =    100039.80160175   -99938.83805879
  entropy T*S    EENTRO =        -0.00090167
  eigenvalues    EBANDS =       -35.06799476
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82657272 eV

  energy without entropy =      -13.82567106  energy(sigma->0) =      -13.82627217
  exchange ACFDT corr.  =        -0.00728372  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7965: real time      0.7980
    TRIAL :  cpu time     77.8225: real time     78.1318
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0989: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     79.1768: real time     79.4896

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1019401E-04  (-0.4786200E-05)
 number of electron      15.0000000 magnetization      -0.0011136
 augmentation part       -0.0005980 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.21348677
  -Hartree energ DENC   =      -690.18494904
  -exchange      EXHF   =        33.21238119
  -V(xc)+E(xc)   XCENC  =       -83.56557066
  PAW double counting   =    100046.96335264   -99945.99980109
  entropy T*S    EENTRO =        -0.00090963
  eigenvalues    EBANDS =       -35.04596530
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82658292 eV

  energy without entropy =      -13.82567328  energy(sigma->0) =      -13.82627971
  exchange ACFDT corr.  =        -0.00728777  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4648: real time      0.4661
    SETDIJ:  cpu time      0.7984: real time      0.7999
    TRIAL :  cpu time     78.1075: real time     78.4166
    CORREC:  cpu time      0.0014: real time      0.0014
    EDDIAG:  cpu time     77.8316: real time     78.1387
    CHARGE:  cpu time      0.0983: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time    157.3025: real time    157.9220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3269229E-05  (-0.5162169E-05)
 number of electron      15.0000000 magnetization      -0.0011247
 augmentation part       -0.0005945 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.21348677
  -Hartree energ DENC   =      -690.17445550
  -exchange      EXHF   =        33.21222131
  -V(xc)+E(xc)   XCENC  =       -83.56559570
  PAW double counting   =    100052.78533159   -99951.82175716
  entropy T*S    EENTRO =        -0.00091772
  eigenvalues    EBANDS =       -35.05637055
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82658619 eV

  energy without entropy =      -13.82566847  energy(sigma->0) =      -13.82628028
  exchange ACFDT corr.  =        -0.00729551  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0223


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8961       2 -69.7702       3 -69.8466       4 -69.7678       5 -69.9167
 
 
 
 E-fermi :   3.2684     XC(G=0):  -5.1277     alpha+bet : -8.9779

 Fermi energy:         3.2684359706

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8610      1.00000
      2      -9.9529      1.00000
      3      -8.6154      1.00000
      4      -6.7621      1.00000
      5      -4.3690      1.00000
      6      -1.6046      1.00000
      7       1.5648      1.00000
      8       4.5833     -0.00000
      9       5.4078     -0.00000
     10       7.9184     -0.00000
     11       7.9681     -0.00000
     12      11.8873      0.00000
     13      12.1617      0.00000
     14      16.0980      0.00000
     15      16.1301      0.00000
     16      16.1568      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3915      1.00000
      2      -9.4821      1.00000
      3      -8.1420      1.00000
      4      -6.2855      1.00000
      5      -3.8836      1.00000
      6      -1.1323      1.00000
      7       2.0424      1.00000
      8       4.9918     -0.00000
      9       5.7993     -0.00000
     10       8.2884     -0.00000
     11       8.3334     -0.00000
     12      11.3748      0.00000
     13      11.8598      0.00000
     14      12.2891      0.00000
     15      12.6693      0.00000
     16      13.1963      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3915      1.00000
      2      -9.4821      1.00000
      3      -8.1420      1.00000
      4      -6.2855      1.00000
      5      -3.8836      1.00000
      6      -1.1323      1.00000
      7       2.0424      1.00000
      8       4.9918     -0.00000
      9       5.7993     -0.00000
     10       8.2884     -0.00000
     11       8.3334     -0.00000
     12      11.3748      0.00000
     13      11.8598      0.00000
     14      12.2891      0.00000
     15      12.6694      0.00000
     16      13.1967      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3915      1.00000
      2      -9.4821      1.00000
      3      -8.1420      1.00000
      4      -6.2855      1.00000
      5      -3.8836      1.00000
      6      -1.1323      1.00000
      7       2.0424      1.00000
      8       4.9918     -0.00000
      9       5.7993     -0.00000
     10       8.2884     -0.00000
     11       8.3334     -0.00000
     12      11.3748      0.00000
     13      11.8598      0.00000
     14      12.2891      0.00000
     15      12.6693      0.00000
     16      13.1960      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9819      1.00000
      2      -8.0684      1.00000
      3      -6.7197      1.00000
      4      -4.8551      1.00000
      5      -2.4349      1.00000
      6       0.2723      1.00000
      7       3.3741      0.11282
      8       5.6652     -0.00000
      9       6.5410     -0.00000
     10       6.9014     -0.00000
     11       7.0510     -0.00000
     12       8.0799     -0.00000
     13       9.3977      0.00000
     14       9.5701      0.00000
     15       9.7979      0.00000
     16      11.5800      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9819      1.00000
      2      -8.0684      1.00000
      3      -6.7197      1.00000
      4      -4.8551      1.00000
      5      -2.4349      1.00000
      6       0.2723      1.00000
      7       3.3741      0.11282
      8       5.6652     -0.00000
      9       6.5410     -0.00000
     10       6.9014     -0.00000
     11       7.0510     -0.00000
     12       8.0799     -0.00000
     13       9.3977      0.00000
     14       9.5701      0.00000
     15       9.7979      0.00000
     16      11.5731      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9819      1.00000
      2      -8.0684      1.00000
      3      -6.7197      1.00000
      4      -4.8551      1.00000
      5      -2.4349      1.00000
      6       0.2723      1.00000
      7       3.3741      0.11282
      8       5.6652     -0.00000
      9       6.5410     -0.00000
     10       6.9014     -0.00000
     11       7.0510     -0.00000
     12       8.0799     -0.00000
     13       9.3977      0.00000
     14       9.5701      0.00000
     15       9.7979      0.00000
     16      11.5692      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6245      1.00000
      2      -5.7044      1.00000
      3      -4.3436      1.00000
      4      -2.4838      1.00000
      5      -0.1640      1.00000
      6       0.9055      1.00000
      7       1.8725      1.00000
      8       2.8379      1.00476
      9       3.3996      0.05770
     10       5.0750     -0.00000
     11       5.7695     -0.00000
     12       7.2907     -0.00000
     13       8.3038     -0.00000
     14       8.9415      0.00000
     15       9.5766      0.00000
     16      10.6361      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6245      1.00000
      2      -5.7044      1.00000
      3      -4.3436      1.00000
      4      -2.4838      1.00000
      5      -0.1640      1.00000
      6       0.9055      1.00000
      7       1.8725      1.00000
      8       2.8379      1.00476
      9       3.3996      0.05770
     10       5.0750     -0.00000
     11       5.7695     -0.00000
     12       7.2907     -0.00000
     13       8.3038     -0.00000
     14       8.9415      0.00000
     15       9.5766      0.00000
     16      10.6550      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6245      1.00000
      2      -5.7044      1.00000
      3      -4.3436      1.00000
      4      -2.4838      1.00000
      5      -0.1640      1.00000
      6       0.9055      1.00000
      7       1.8725      1.00000
      8       2.8379      1.00476
      9       3.3996      0.05770
     10       5.0750     -0.00000
     11       5.7695     -0.00000
     12       7.2907     -0.00000
     13       8.3038     -0.00000
     14       8.9415      0.00000
     15       9.5766      0.00000
     16      10.6325      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3188      1.00000
      2      -3.2936      1.00000
      3      -2.4017      1.00000
      4      -2.3950      1.00000
      5      -1.2719      1.00000
      6      -0.8886      1.00000
      7       0.6503      1.00000
      8       1.3824      1.00000
      9       3.3531      0.17401
     10       3.5090     -0.03539
     11       5.6643     -0.00000
     12       6.0080     -0.00000
     13       8.3620     -0.00000
     14       8.8315      0.00000
     15      10.2487      0.00000
     16      10.5161      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3188      1.00000
      2      -3.2936      1.00000
      3      -2.4017      1.00000
      4      -2.3950      1.00000
      5      -1.2719      1.00000
      6      -0.8886      1.00000
      7       0.6503      1.00000
      8       1.3824      1.00000
      9       3.3531      0.17401
     10       3.5090     -0.03539
     11       5.6643     -0.00000
     12       6.0080     -0.00000
     13       8.3620     -0.00000
     14       8.8315      0.00000
     15      10.2485      0.00000
     16      10.5151      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3188      1.00000
      2      -3.2936      1.00000
      3      -2.4017      1.00000
      4      -2.3950      1.00000
      5      -1.2719      1.00000
      6      -0.8886      1.00000
      7       0.6503      1.00000
      8       1.3824      1.00000
      9       3.3531      0.17400
     10       3.5090     -0.03539
     11       5.6643     -0.00000
     12       6.0080     -0.00000
     13       8.3620     -0.00000
     14       8.8315      0.00000
     15      10.2691      0.00000
     16      10.5169      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4522      1.00000
      2      -8.5401      1.00000
      3      -7.1944      1.00000
      4      -5.3322      1.00000
      5      -2.9163      1.00000
      6      -0.1914      1.00000
      7       2.9610      1.02614
      8       5.7564     -0.00000
      9       6.5639     -0.00000
     10       8.5708     -0.00000
     11       8.6945     -0.00000
     12       9.3392      0.00000
     13       9.4712      0.00000
     14       9.7294      0.00000
     15       9.9243      0.00000
     16      10.6386      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4522      1.00000
      2      -8.5401      1.00000
      3      -7.1944      1.00000
      4      -5.3322      1.00000
      5      -2.9163      1.00000
      6      -0.1914      1.00000
      7       2.9610      1.02614
      8       5.7564     -0.00000
      9       6.5639     -0.00000
     10       8.5708     -0.00000
     11       8.6945     -0.00000
     12       9.3392      0.00000
     13       9.4712      0.00000
     14       9.7294      0.00000
     15       9.9243      0.00000
     16      10.6397      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4522      1.00000
      2      -8.5401      1.00000
      3      -7.1944      1.00000
      4      -5.3322      1.00000
      5      -2.9163      1.00000
      6      -0.1914      1.00000
      7       2.9610      1.02614
      8       5.7564     -0.00000
      9       6.5639     -0.00000
     10       8.5708     -0.00000
     11       8.6945     -0.00000
     12       9.3392      0.00000
     13       9.4712      0.00000
     14       9.7294      0.00000
     15       9.9243      0.00000
     16      10.6387      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5709      1.00000
      2      -6.6524      1.00000
      3      -5.2956      1.00000
      4      -3.4291      1.00000
      5      -1.0146      1.00000
      6       1.6075      1.00000
      7       3.5794     -0.02523
      8       4.5185     -0.00000
      9       5.1228     -0.00000
     10       5.9373     -0.00000
     11       6.9524     -0.00000
     12       7.4448     -0.00000
     13       7.8223     -0.00000
     14       8.1571     -0.00000
     15       8.2578     -0.00000
     16       9.2904      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5709      1.00000
      2      -6.6524      1.00000
      3      -5.2956      1.00000
      4      -3.4291      1.00000
      5      -1.0146      1.00000
      6       1.6075      1.00000
      7       3.5794     -0.02523
      8       4.5185     -0.00000
      9       5.1228     -0.00000
     10       5.9373     -0.00000
     11       6.9524     -0.00000
     12       7.4448     -0.00000
     13       7.8223     -0.00000
     14       8.1571     -0.00000
     15       8.2578     -0.00000
     16       9.2905      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5709      1.00000
      2      -6.6524      1.00000
      3      -5.2956      1.00000
      4      -3.4291      1.00000
      5      -1.0146      1.00000
      6       1.6075      1.00000
      7       3.5794     -0.02523
      8       4.5185     -0.00000
      9       5.1228     -0.00000
     10       5.9373     -0.00000
     11       6.9524     -0.00000
     12       7.4448     -0.00000
     13       7.8223     -0.00000
     14       8.1571     -0.00000
     15       8.2578     -0.00000
     16       9.2904      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5709      1.00000
      2      -6.6524      1.00000
      3      -5.2956      1.00000
      4      -3.4291      1.00000
      5      -1.0146      1.00000
      6       1.6075      1.00000
      7       3.5794     -0.02523
      8       4.5185     -0.00000
      9       5.1228     -0.00000
     10       5.9373     -0.00000
     11       6.9524     -0.00000
     12       7.4448     -0.00000
     13       7.8223     -0.00000
     14       8.1571     -0.00000
     15       8.2578     -0.00000
     16       9.8920      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5709      1.00000
      2      -6.6524      1.00000
      3      -5.2956      1.00000
      4      -3.4291      1.00000
      5      -1.0146      1.00000
      6       1.6075      1.00000
      7       3.5794     -0.02523
      8       4.5185     -0.00000
      9       5.1228     -0.00000
     10       5.9373     -0.00000
     11       6.9524     -0.00000
     12       7.4448     -0.00000
     13       7.8223     -0.00000
     14       8.1571     -0.00000
     15       8.2578     -0.00000
     16       9.2905      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5709      1.00000
      2      -6.6524      1.00000
      3      -5.2956      1.00000
      4      -3.4291      1.00000
      5      -1.0146      1.00000
      6       1.6075      1.00000
      7       3.5794     -0.02523
      8       4.5185     -0.00000
      9       5.1228     -0.00000
     10       5.9373     -0.00000
     11       6.9524     -0.00000
     12       7.4448     -0.00000
     13       7.8223     -0.00000
     14       8.1571     -0.00000
     15       8.2578     -0.00000
     16       9.2906      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7361      1.00000
      2      -3.8130      1.00000
      3      -2.4568      1.00000
      4      -0.9743      1.00000
      5      -0.7056      1.00000
      6      -0.0545      1.00000
      7       1.2981      1.00000
      8       2.2080      1.00000
      9       3.3169      0.30347
     10       4.4837     -0.00000
     11       5.4103     -0.00000
     12       6.2707     -0.00000
     13       7.1286     -0.00000
     14       7.7310     -0.00000
     15       8.1426     -0.00000
     16       8.5777     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7361      1.00000
      2      -3.8130      1.00000
      3      -2.4568      1.00000
      4      -0.9743      1.00000
      5      -0.7056      1.00000
      6      -0.0545      1.00000
      7       1.2981      1.00000
      8       2.2080      1.00000
      9       3.3169      0.30347
     10       4.4837     -0.00000
     11       5.4103     -0.00000
     12       6.2707     -0.00000
     13       7.1286     -0.00000
     14       7.7310     -0.00000
     15       8.1426     -0.00000
     16       8.5777     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7361      1.00000
      2      -3.8130      1.00000
      3      -2.4568      1.00000
      4      -0.9743      1.00000
      5      -0.7056      1.00000
      6      -0.0545      1.00000
      7       1.2981      1.00000
      8       2.2080      1.00000
      9       3.3169      0.30347
     10       4.4837     -0.00000
     11       5.4103     -0.00000
     12       6.2707     -0.00000
     13       7.1286     -0.00000
     14       7.7310     -0.00000
     15       8.1426     -0.00000
     16       8.5777     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7361      1.00000
      2      -3.8130      1.00000
      3      -2.4568      1.00000
      4      -0.9743      1.00000
      5      -0.7056      1.00000
      6      -0.0545      1.00000
      7       1.2981      1.00000
      8       2.2080      1.00000
      9       3.3169      0.30347
     10       4.4837     -0.00000
     11       5.4103     -0.00000
     12       6.2707     -0.00000
     13       7.1286     -0.00000
     14       7.7310     -0.00000
     15       8.1426     -0.00000
     16       8.5777     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7361      1.00000
      2      -3.8130      1.00000
      3      -2.4568      1.00000
      4      -0.9743      1.00000
      5      -0.7056      1.00000
      6      -0.0545      1.00000
      7       1.2981      1.00000
      8       2.2080      1.00000
      9       3.3169      0.30347
     10       4.4837     -0.00000
     11       5.4103     -0.00000
     12       6.2707     -0.00000
     13       7.1286     -0.00000
     14       7.7310     -0.00000
     15       8.1426     -0.00000
     16       8.5777     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7361      1.00000
      2      -3.8130      1.00000
      3      -2.4568      1.00000
      4      -0.9743      1.00000
      5      -0.7056      1.00000
      6      -0.0545      1.00000
      7       1.2981      1.00000
      8       2.2080      1.00000
      9       3.3169      0.30347
     10       4.4837     -0.00000
     11       5.4103     -0.00000
     12       6.2707     -0.00000
     13       7.1286     -0.00000
     14       7.7310     -0.00000
     15       8.1426     -0.00000
     16       8.5777     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2165      1.00000
      2      -4.2898      1.00000
      3      -2.9267      1.00000
      4      -1.0940      1.00000
      5       1.1152      1.00000
      6       2.1167      1.00000
      7       2.2864      1.00000
      8       3.0004      1.03369
      9       3.4922     -0.03358
     10       4.2504     -0.00000
     11       4.4926     -0.00000
     12       4.8523     -0.00000
     13       6.2069     -0.00000
     14       6.8462     -0.00000
     15       7.2019     -0.00000
     16       8.6739     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2165      1.00000
      2      -4.2898      1.00000
      3      -2.9267      1.00000
      4      -1.0940      1.00000
      5       1.1152      1.00000
      6       2.1167      1.00000
      7       2.2864      1.00000
      8       3.0004      1.03369
      9       3.4922     -0.03358
     10       4.2504     -0.00000
     11       4.4926     -0.00000
     12       4.8523     -0.00000
     13       6.2069     -0.00000
     14       6.8462     -0.00000
     15       7.2019     -0.00000
     16       8.6992     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2165      1.00000
      2      -4.2898      1.00000
      3      -2.9267      1.00000
      4      -1.0940      1.00000
      5       1.1152      1.00000
      6       2.1167      1.00000
      7       2.2864      1.00000
      8       3.0004      1.03369
      9       3.4922     -0.03358
     10       4.2504     -0.00000
     11       4.4927     -0.00000
     12       4.8523     -0.00000
     13       6.2069     -0.00000
     14       6.8462     -0.00000
     15       7.2019     -0.00000
     16       8.6731     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9336      1.00000
      2      -1.9102      1.00000
      3      -1.0330      1.00000
      4      -0.9870      1.00000
      5       0.0991      1.00000
      6       0.4659      1.00000
      7       1.7322      1.00000
      8       1.9032      1.00000
      9       2.5407      1.00000
     10       2.5973      1.00001
     11       4.2111     -0.00000
     12       5.0375     -0.00000
     13       5.2432     -0.00000
     14       6.1436     -0.00000
     15       7.0476     -0.00000
     16       7.3377     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9336      1.00000
      2      -1.9102      1.00000
      3      -1.0330      1.00000
      4      -0.9870      1.00000
      5       0.0991      1.00000
      6       0.4659      1.00000
      7       1.7322      1.00000
      8       1.9032      1.00000
      9       2.5407      1.00000
     10       2.5973      1.00001
     11       4.2111     -0.00000
     12       5.0375     -0.00000
     13       5.2432     -0.00000
     14       6.1436     -0.00000
     15       7.0476     -0.00000
     16       7.3377     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9336      1.00000
      2      -1.9102      1.00000
      3      -1.0330      1.00000
      4      -0.9870      1.00000
      5       0.0991      1.00000
      6       0.4659      1.00000
      7       1.7322      1.00000
      8       1.9032      1.00000
      9       2.5407      1.00000
     10       2.5973      1.00001
     11       4.2111     -0.00000
     12       5.0375     -0.00000
     13       5.2432     -0.00000
     14       6.1436     -0.00000
     15       7.0476     -0.00000
     16       7.3377     -0.00000
 Fermi energy:         3.2684359706

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8614      1.00000
      2      -9.9533      1.00000
      3      -8.6158      1.00000
      4      -6.7628      1.00000
      5      -4.3694      1.00000
      6      -1.6050      1.00000
      7       1.5643      1.00000
      8       4.5830     -0.00000
      9       5.4077     -0.00000
     10       7.9182     -0.00000
     11       7.9679     -0.00000
     12      11.8871      0.00000
     13      12.1616      0.00000
     14      16.0981      0.00000
     15      16.1565      0.00000
     16      16.2966      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3919      1.00000
      2      -9.4826      1.00000
      3      -8.1424      1.00000
      4      -6.2862      1.00000
      5      -3.8840      1.00000
      6      -1.1327      1.00000
      7       2.0420      1.00000
      8       4.9915     -0.00000
      9       5.7992     -0.00000
     10       8.2883     -0.00000
     11       8.3332     -0.00000
     12      11.3745      0.00000
     13      11.8596      0.00000
     14      12.2890      0.00000
     15      12.6691      0.00000
     16      13.1999      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3919      1.00000
      2      -9.4825      1.00000
      3      -8.1424      1.00000
      4      -6.2862      1.00000
      5      -3.8840      1.00000
      6      -1.1327      1.00000
      7       2.0420      1.00000
      8       4.9915     -0.00000
      9       5.7992     -0.00000
     10       8.2883     -0.00000
     11       8.3332     -0.00000
     12      11.3745      0.00000
     13      11.8596      0.00000
     14      12.2890      0.00000
     15      12.6691      0.00000
     16      13.1983      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3919      1.00000
      2      -9.4826      1.00000
      3      -8.1424      1.00000
      4      -6.2862      1.00000
      5      -3.8840      1.00000
      6      -1.1327      1.00000
      7       2.0420      1.00000
      8       4.9915     -0.00000
      9       5.7992     -0.00000
     10       8.2883     -0.00000
     11       8.3332     -0.00000
     12      11.3745      0.00000
     13      11.8596      0.00000
     14      12.2890      0.00000
     15      12.6690      0.00000
     16      13.1952      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9823      1.00000
      2      -8.0688      1.00000
      3      -6.7202      1.00000
      4      -4.8559      1.00000
      5      -2.4354      1.00000
      6       0.2719      1.00000
      7       3.3737      0.11390
      8       5.6649     -0.00000
      9       6.5407     -0.00000
     10       6.9010     -0.00000
     11       7.0509     -0.00000
     12       8.0795     -0.00000
     13       9.3974      0.00000
     14       9.5697      0.00000
     15       9.7974      0.00000
     16      11.5789      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9823      1.00000
      2      -8.0688      1.00000
      3      -6.7202      1.00000
      4      -4.8559      1.00000
      5      -2.4354      1.00000
      6       0.2719      1.00000
      7       3.3737      0.11390
      8       5.6649     -0.00000
      9       6.5407     -0.00000
     10       6.9010     -0.00000
     11       7.0509     -0.00000
     12       8.0795     -0.00000
     13       9.3974      0.00000
     14       9.5697      0.00000
     15       9.7974      0.00000
     16      11.5685      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9823      1.00000
      2      -8.0688      1.00000
      3      -6.7202      1.00000
      4      -4.8559      1.00000
      5      -2.4354      1.00000
      6       0.2719      1.00000
      7       3.3737      0.11390
      8       5.6649     -0.00000
      9       6.5407     -0.00000
     10       6.9010     -0.00000
     11       7.0509     -0.00000
     12       8.0795     -0.00000
     13       9.3974      0.00000
     14       9.5697      0.00000
     15       9.7974      0.00000
     16      11.7286      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6249      1.00000
      2      -5.7049      1.00000
      3      -4.3441      1.00000
      4      -2.4847      1.00000
      5      -0.1645      1.00000
      6       0.9051      1.00000
      7       1.8721      1.00000
      8       2.8375      1.00473
      9       3.3990      0.05897
     10       5.0739     -0.00000
     11       5.7690     -0.00000
     12       7.2901     -0.00000
     13       8.3035     -0.00000
     14       8.9415      0.00000
     15       9.5762      0.00000
     16      10.6322      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6249      1.00000
      2      -5.7049      1.00000
      3      -4.3441      1.00000
      4      -2.4847      1.00000
      5      -0.1645      1.00000
      6       0.9051      1.00000
      7       1.8721      1.00000
      8       2.8375      1.00473
      9       3.3990      0.05897
     10       5.0739     -0.00000
     11       5.7690     -0.00000
     12       7.2901     -0.00000
     13       8.3035     -0.00000
     14       8.9415      0.00000
     15       9.5762      0.00000
     16      10.6665      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6249      1.00000
      2      -5.7049      1.00000
      3      -4.3441      1.00000
      4      -2.4847      1.00000
      5      -0.1645      1.00000
      6       0.9051      1.00000
      7       1.8721      1.00000
      8       2.8375      1.00473
      9       3.3990      0.05897
     10       5.0739     -0.00000
     11       5.7690     -0.00000
     12       7.2901     -0.00000
     13       8.3035     -0.00000
     14       8.9415      0.00000
     15       9.5762      0.00000
     16      10.6323      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3193      1.00000
      2      -3.2941      1.00000
      3      -2.4022      1.00000
      4      -2.3955      1.00000
      5      -1.2725      1.00000
      6      -0.8892      1.00000
      7       0.6494      1.00000
      8       1.3811      1.00000
      9       3.3521      0.17690
     10       3.5086     -0.03538
     11       5.6637     -0.00000
     12       6.0076     -0.00000
     13       8.3615     -0.00000
     14       8.8312      0.00000
     15      10.2502      0.00000
     16      10.5151      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3193      1.00000
      2      -3.2941      1.00000
      3      -2.4022      1.00000
      4      -2.3955      1.00000
      5      -1.2725      1.00000
      6      -0.8892      1.00000
      7       0.6494      1.00000
      8       1.3811      1.00000
      9       3.3521      0.17690
     10       3.5086     -0.03538
     11       5.6637     -0.00000
     12       6.0076     -0.00000
     13       8.3615     -0.00000
     14       8.8312      0.00000
     15      10.2482      0.00000
     16      10.5154      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3193      1.00000
      2      -3.2941      1.00000
      3      -2.4022      1.00000
      4      -2.3955      1.00000
      5      -1.2725      1.00000
      6      -0.8892      1.00000
      7       0.6494      1.00000
      8       1.3811      1.00000
      9       3.3521      0.17691
     10       3.5086     -0.03538
     11       5.6637     -0.00000
     12       6.0076     -0.00000
     13       8.3615     -0.00000
     14       8.8312      0.00000
     15      10.3084      0.00000
     16      10.5176      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4526      1.00000
      2      -8.5405      1.00000
      3      -7.1948      1.00000
      4      -5.3330      1.00000
      5      -2.9168      1.00000
      6      -0.1918      1.00000
      7       2.9605      1.02605
      8       5.7561     -0.00000
      9       6.5638     -0.00000
     10       8.5705     -0.00000
     11       8.6943     -0.00000
     12       9.3389      0.00000
     13       9.4708      0.00000
     14       9.7291      0.00000
     15       9.9240      0.00000
     16      10.6385      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4526      1.00000
      2      -8.5405      1.00000
      3      -7.1948      1.00000
      4      -5.3330      1.00000
      5      -2.9168      1.00000
      6      -0.1918      1.00000
      7       2.9605      1.02605
      8       5.7561     -0.00000
      9       6.5638     -0.00000
     10       8.5705     -0.00000
     11       8.6943     -0.00000
     12       9.3389      0.00000
     13       9.4708      0.00000
     14       9.7291      0.00000
     15       9.9241      0.00000
     16      10.6498      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4526      1.00000
      2      -8.5405      1.00000
      3      -7.1948      1.00000
      4      -5.3330      1.00000
      5      -2.9168      1.00000
      6      -0.1918      1.00000
      7       2.9605      1.02605
      8       5.7561     -0.00000
      9       6.5638     -0.00000
     10       8.5705     -0.00000
     11       8.6943     -0.00000
     12       9.3389      0.00000
     13       9.4708      0.00000
     14       9.7291      0.00000
     15       9.9240      0.00000
     16      10.6401      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5713      1.00000
      2      -6.6529      1.00000
      3      -5.2961      1.00000
      4      -3.4300      1.00000
      5      -1.0152      1.00000
      6       1.6071      1.00000
      7       3.5790     -0.02531
      8       4.5182     -0.00000
      9       5.1223     -0.00000
     10       5.9368     -0.00000
     11       6.9521     -0.00000
     12       7.4440     -0.00000
     13       7.8220     -0.00000
     14       8.1569     -0.00000
     15       8.2575     -0.00000
     16       9.2970      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5713      1.00000
      2      -6.6529      1.00000
      3      -5.2961      1.00000
      4      -3.4300      1.00000
      5      -1.0152      1.00000
      6       1.6071      1.00000
      7       3.5790     -0.02531
      8       4.5182     -0.00000
      9       5.1223     -0.00000
     10       5.9368     -0.00000
     11       6.9521     -0.00000
     12       7.4440     -0.00000
     13       7.8220     -0.00000
     14       8.1569     -0.00000
     15       8.2575     -0.00000
     16       9.2901      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5713      1.00000
      2      -6.6529      1.00000
      3      -5.2961      1.00000
      4      -3.4300      1.00000
      5      -1.0152      1.00000
      6       1.6071      1.00000
      7       3.5790     -0.02531
      8       4.5182     -0.00000
      9       5.1223     -0.00000
     10       5.9368     -0.00000
     11       6.9521     -0.00000
     12       7.4440     -0.00000
     13       7.8220     -0.00000
     14       8.1569     -0.00000
     15       8.2575     -0.00000
     16       9.3458      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5713      1.00000
      2      -6.6529      1.00000
      3      -5.2961      1.00000
      4      -3.4300      1.00000
      5      -1.0152      1.00000
      6       1.6071      1.00000
      7       3.5790     -0.02531
      8       4.5182     -0.00000
      9       5.1223     -0.00000
     10       5.9368     -0.00000
     11       6.9521     -0.00000
     12       7.4440     -0.00000
     13       7.8220     -0.00000
     14       8.1569     -0.00000
     15       8.2575     -0.00000
     16       9.2903      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5713      1.00000
      2      -6.6529      1.00000
      3      -5.2961      1.00000
      4      -3.4300      1.00000
      5      -1.0152      1.00000
      6       1.6071      1.00000
      7       3.5790     -0.02531
      8       4.5182     -0.00000
      9       5.1223     -0.00000
     10       5.9368     -0.00000
     11       6.9521     -0.00000
     12       7.4440     -0.00000
     13       7.8220     -0.00000
     14       8.1569     -0.00000
     15       8.2575     -0.00000
     16       9.2903      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5713      1.00000
      2      -6.6529      1.00000
      3      -5.2961      1.00000
      4      -3.4300      1.00000
      5      -1.0152      1.00000
      6       1.6071      1.00000
      7       3.5790     -0.02531
      8       4.5182     -0.00000
      9       5.1223     -0.00000
     10       5.9368     -0.00000
     11       6.9521     -0.00000
     12       7.4440     -0.00000
     13       7.8220     -0.00000
     14       8.1569     -0.00000
     15       8.2575     -0.00000
     16       9.3390      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7365      1.00000
      2      -3.8134      1.00000
      3      -2.4573      1.00000
      4      -0.9748      1.00000
      5      -0.7065      1.00000
      6      -0.0550      1.00000
      7       1.2977      1.00000
      8       2.2074      1.00000
      9       3.3157      0.30770
     10       4.4833     -0.00000
     11       5.4098     -0.00000
     12       6.2704     -0.00000
     13       7.1282     -0.00000
     14       7.7306     -0.00000
     15       8.1422     -0.00000
     16       8.5773     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7365      1.00000
      2      -3.8134      1.00000
      3      -2.4573      1.00000
      4      -0.9748      1.00000
      5      -0.7065      1.00000
      6      -0.0550      1.00000
      7       1.2977      1.00000
      8       2.2074      1.00000
      9       3.3157      0.30770
     10       4.4833     -0.00000
     11       5.4098     -0.00000
     12       6.2704     -0.00000
     13       7.1282     -0.00000
     14       7.7306     -0.00000
     15       8.1422     -0.00000
     16       8.5773     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7365      1.00000
      2      -3.8134      1.00000
      3      -2.4573      1.00000
      4      -0.9748      1.00000
      5      -0.7065      1.00000
      6      -0.0550      1.00000
      7       1.2977      1.00000
      8       2.2074      1.00000
      9       3.3157      0.30770
     10       4.4833     -0.00000
     11       5.4098     -0.00000
     12       6.2704     -0.00000
     13       7.1282     -0.00000
     14       7.7306     -0.00000
     15       8.1422     -0.00000
     16       8.5773     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7365      1.00000
      2      -3.8134      1.00000
      3      -2.4573      1.00000
      4      -0.9748      1.00000
      5      -0.7065      1.00000
      6      -0.0550      1.00000
      7       1.2977      1.00000
      8       2.2074      1.00000
      9       3.3157      0.30770
     10       4.4833     -0.00000
     11       5.4098     -0.00000
     12       6.2704     -0.00000
     13       7.1282     -0.00000
     14       7.7306     -0.00000
     15       8.1422     -0.00000
     16       8.5773     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7365      1.00000
      2      -3.8134      1.00000
      3      -2.4573      1.00000
      4      -0.9748      1.00000
      5      -0.7065      1.00000
      6      -0.0550      1.00000
      7       1.2977      1.00000
      8       2.2074      1.00000
      9       3.3157      0.30770
     10       4.4833     -0.00000
     11       5.4098     -0.00000
     12       6.2704     -0.00000
     13       7.1282     -0.00000
     14       7.7306     -0.00000
     15       8.1422     -0.00000
     16       8.5773     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7365      1.00000
      2      -3.8134      1.00000
      3      -2.4573      1.00000
      4      -0.9748      1.00000
      5      -0.7065      1.00000
      6      -0.0550      1.00000
      7       1.2977      1.00000
      8       2.2074      1.00000
      9       3.3157      0.30770
     10       4.4833     -0.00000
     11       5.4097     -0.00000
     12       6.2704     -0.00000
     13       7.1282     -0.00000
     14       7.7306     -0.00000
     15       8.1422     -0.00000
     16       8.5773     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2169      1.00000
      2      -4.2903      1.00000
      3      -2.9272      1.00000
      4      -1.0949      1.00000
      5       1.1147      1.00000
      6       2.1163      1.00000
      7       2.2860      1.00000
      8       3.0001      1.03364
      9       3.4919     -0.03352
     10       4.2501     -0.00000
     11       4.4920     -0.00000
     12       4.8517     -0.00000
     13       6.2061     -0.00000
     14       6.8453     -0.00000
     15       7.2015     -0.00000
     16       8.6697     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2169      1.00000
      2      -4.2903      1.00000
      3      -2.9272      1.00000
      4      -1.0949      1.00000
      5       1.1147      1.00000
      6       2.1163      1.00000
      7       2.2860      1.00000
      8       3.0001      1.03364
      9       3.4919     -0.03352
     10       4.2501     -0.00000
     11       4.4920     -0.00000
     12       4.8517     -0.00000
     13       6.2061     -0.00000
     14       6.8453     -0.00000
     15       7.2015     -0.00000
     16       8.6656     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2169      1.00000
      2      -4.2903      1.00000
      3      -2.9272      1.00000
      4      -1.0949      1.00000
      5       1.1147      1.00000
      6       2.1163      1.00000
      7       2.2860      1.00000
      8       3.0001      1.03364
      9       3.4919     -0.03352
     10       4.2501     -0.00000
     11       4.4920     -0.00000
     12       4.8517     -0.00000
     13       6.2061     -0.00000
     14       6.8453     -0.00000
     15       7.2015     -0.00000
     16       8.6634     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9340      1.00000
      2      -1.9106      1.00000
      3      -1.0335      1.00000
      4      -0.9875      1.00000
      5       0.0986      1.00000
      6       0.4654      1.00000
      7       1.7318      1.00000
      8       1.9024      1.00000
      9       2.5398      1.00000
     10       2.5968      1.00001
     11       4.2106     -0.00000
     12       5.0369     -0.00000
     13       5.2428     -0.00000
     14       6.1428     -0.00000
     15       7.0471     -0.00000
     16       7.3374     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9340      1.00000
      2      -1.9106      1.00000
      3      -1.0335      1.00000
      4      -0.9875      1.00000
      5       0.0986      1.00000
      6       0.4654      1.00000
      7       1.7318      1.00000
      8       1.9024      1.00000
      9       2.5398      1.00000
     10       2.5968      1.00001
     11       4.2106     -0.00000
     12       5.0369     -0.00000
     13       5.2428     -0.00000
     14       6.1428     -0.00000
     15       7.0471     -0.00000
     16       7.3374     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9340      1.00000
      2      -1.9106      1.00000
      3      -1.0335      1.00000
      4      -0.9875      1.00000
      5       0.0986      1.00000
      6       0.4654      1.00000
      7       1.7318      1.00000
      8       1.9024      1.00000
      9       2.5398      1.00000
     10       2.5968      1.00001
     11       4.2106     -0.00000
     12       5.0369     -0.00000
     13       5.2428     -0.00000
     14       6.1428     -0.00000
     15       7.0471     -0.00000
     16       7.3374     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.066  13.769  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.769  23.498  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.769  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.769  23.498  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.335 -61.606   0.000  -0.154  -0.000   0.000  -0.012   0.000
-61.606  32.908   0.000   0.073   0.000  -0.000   0.008  -0.000
  0.000   0.000   2.075  -0.000   0.000  -0.322   0.000   0.000
 -0.154   0.073  -0.000   1.762  -0.000   0.000  -0.270   0.000
 -0.000   0.000   0.000  -0.000   2.075  -0.000   0.000  -0.322
  0.000  -0.000  -0.322   0.000  -0.000   0.050  -0.000  -0.000
 -0.012   0.008   0.000  -0.270   0.000  -0.000   0.041  -0.000
  0.000  -0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.010   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     57.2433: real time     57.4608
    FORNL :  cpu time      0.2298: real time      0.2313
    FORCOR:  cpu time      1.2537: real time      1.2566
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.148E-06 0.771E-05 0.182E+03   0.505E-13 0.258E-13 -.181E+03   -.208E-06 -.808E-05 -.117E+01
   -.102E-05 -.105E-05 0.906E+02   -.430E-14 0.413E-14 -.904E+02   0.183E-05 0.127E-05 -.103E+00
   0.346E-05 0.124E-05 -.933E+00   -.130E-12 -.816E-13 0.959E+00   -.388E-05 -.104E-05 -.767E-02
   0.113E-04 -.185E-05 -.925E+02   0.130E-12 0.773E-13 0.920E+02   -.123E-04 0.226E-05 0.456E+00
   0.378E-05 -.332E-05 -.179E+03   -.413E-13 -.222E-13 0.178E+03   -.393E-05 0.412E-05 0.817E+00
 -----------------------------------------------------------------------------------------------
   0.192E-04 0.325E-05 0.121E-02   0.439E-14 0.346E-14 0.000E+00   -.184E-04 -.146E-05 -.102E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000001     -0.159053
      0.00000      0.00000      2.33311         0.000001      0.000000      0.123599
      1.42873      0.82488      4.66621        -0.000000     -0.000000      0.020206
      2.85746      1.64976      7.00087        -0.000000      0.000000      0.011776
      0.00000      0.00000      9.41167        -0.000000      0.000000      0.003472
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000002     -0.009231


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82658619 eV

  energy  without entropy=      -13.82566847  energy(sigma->0) =      -13.82628028
 
 d Force = 0.2075956E-03[ 0.110E-03, 0.305E-03]  d Energy = 0.1698675E-03 0.377E-04
 d Force = 0.1979837E+01[ 0.198E+01, 0.198E+01]  d Ewald  = 0.1979838E+01-0.173E-06


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


    POTLOK:  cpu time      1.2538: real time      1.2567


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.727E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.3276
 eigenvalue spectrum of G is 10.3276


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


    WAVPRE:  cpu time      0.7503: real time      0.8800
    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      1.2572
    EDDIAG:  cpu time     77.4495: real time     77.7559
    CHARGE:  cpu time      0.0986: real time      0.0991
 writing wavefunctions
     LOOP+:  cpu time   1089.4872: real time   1094.1841


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


    POTLOK:  cpu time      0.4586: real time      0.4599
    SETDIJ:  cpu time      0.7952: real time      0.7967
    TRIAL :  cpu time     77.8617: real time     78.1711
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0990: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     79.2172: real time     79.6836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6679580E-03  (-0.6607504E-03)
 number of electron      15.0000000 magnetization      -0.0011978
 augmentation part       -0.0006184 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.02893374
  -Hartree energ DENC   =      -689.31263740
  -exchange      EXHF   =        33.20872369
  -V(xc)+E(xc)   XCENC  =       -83.56670080
  PAW double counting   =    100017.56254107   -99916.59851787
  entropy T*S    EENTRO =        -0.00118859
  eigenvalues    EBANDS =       -34.72848831
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82591496 eV

  energy without entropy =      -13.82472637  energy(sigma->0) =      -13.82551876
  exchange ACFDT corr.  =        -0.00755544  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4587: real time      0.4601
    SETDIJ:  cpu time      0.7960: real time      0.7975
    TRIAL :  cpu time     78.3406: real time     78.6537
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0992: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     79.6961: real time     80.0128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2597268E-03  (-0.3464311E-03)
 number of electron      15.0000000 magnetization      -0.0012063
 augmentation part       -0.0006202 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.02893374
  -Hartree energ DENC   =      -689.00838583
  -exchange      EXHF   =        33.20740768
  -V(xc)+E(xc)   XCENC  =       -83.56718200
  PAW double counting   =    100012.83253575   -99911.86853200
  entropy T*S    EENTRO =        -0.00121368
  eigenvalues    EBANDS =       -35.03114768
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82617469 eV

  energy without entropy =      -13.82496101  energy(sigma->0) =      -13.82577013
  exchange ACFDT corr.  =        -0.00759157  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      0.7954: real time      0.7969
    TRIAL :  cpu time     78.1265: real time     78.4355
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0994: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     79.4804: real time     79.7927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2388526E-03  (-0.1716194E-03)
 number of electron      15.0000000 magnetization      -0.0012163
 augmentation part       -0.0006221 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.02893374
  -Hartree energ DENC   =      -688.86399743
  -exchange      EXHF   =        33.20634769
  -V(xc)+E(xc)   XCENC  =       -83.56755415
  PAW double counting   =    100008.13635147   -99907.17236517
  entropy T*S    EENTRO =        -0.00121100
  eigenvalues    EBANDS =       -35.17430026
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82641354 eV

  energy without entropy =      -13.82520254  energy(sigma->0) =      -13.82600987
  exchange ACFDT corr.  =        -0.00761909  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4596
    SETDIJ:  cpu time      0.7956: real time      0.7971
    TRIAL :  cpu time     78.2349: real time     78.5456
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0995: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time     79.5899: real time     79.9039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9045928E-04  (-0.1332064E-03)
 number of electron      15.0000000 magnetization      -0.0012274
 augmentation part       -0.0006245 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.02893374
  -Hartree energ DENC   =      -688.93218898
  -exchange      EXHF   =        33.20607043
  -V(xc)+E(xc)   XCENC  =       -83.56764880
  PAW double counting   =    100007.76420885   -99906.80023305
  entropy T*S    EENTRO =        -0.00120383
  eigenvalues    EBANDS =       -35.10581944
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82650400 eV

  energy without entropy =      -13.82530017  energy(sigma->0) =      -13.82610272
  exchange ACFDT corr.  =        -0.00761766  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4585
    SETDIJ:  cpu time      0.7958: real time      0.7974
    TRIAL :  cpu time     77.9923: real time     78.2981
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0994: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     79.3464: real time     79.6556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7085012E-04  (-0.2963613E-04)
 number of electron      15.0000000 magnetization      -0.0012390
 augmentation part       -0.0006252 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.02893374
  -Hartree energ DENC   =      -689.01642763
  -exchange      EXHF   =        33.20620189
  -V(xc)+E(xc)   XCENC  =       -83.56760725
  PAW double counting   =    100011.28406723   -99910.32012733
  entropy T*S    EENTRO =        -0.00121320
  eigenvalues    EBANDS =       -35.02179592
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82657485 eV

  energy without entropy =      -13.82536165  energy(sigma->0) =      -13.82617045
  exchange ACFDT corr.  =        -0.00761027  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4586: real time      0.4599
    SETDIJ:  cpu time      0.7951: real time      0.7966
    TRIAL :  cpu time     77.6123: real time     77.9191
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0993: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     78.9669: real time     79.2771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2088703E-04  (-0.3317957E-04)
 number of electron      15.0000000 magnetization      -0.0012506
 augmentation part       -0.0006239 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.02893374
  -Hartree energ DENC   =      -689.01704601
  -exchange      EXHF   =        33.20629170
  -V(xc)+E(xc)   XCENC  =       -83.56757886
  PAW double counting   =    100016.14558635   -99915.18166117
  entropy T*S    EENTRO =        -0.00122930
  eigenvalues    EBANDS =       -35.02129254
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82659573 eV

  energy without entropy =      -13.82536643  energy(sigma->0) =      -13.82618597
  exchange ACFDT corr.  =        -0.00761971  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7954: real time      0.7970
    TRIAL :  cpu time     78.1131: real time     78.4251
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0996: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     79.4672: real time     79.7827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1503969E-04  (-0.1141619E-04)
 number of electron      15.0000000 magnetization      -0.0012625
 augmentation part       -0.0006213 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.02893374
  -Hartree energ DENC   =      -688.98055036
  -exchange      EXHF   =        33.20629753
  -V(xc)+E(xc)   XCENC  =       -83.56757580
  PAW double counting   =    100021.64625946   -99920.68237446
  entropy T*S    EENTRO =        -0.00123762
  eigenvalues    EBANDS =       -35.05775582
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82661077 eV

  energy without entropy =      -13.82537316  energy(sigma->0) =      -13.82619823
  exchange ACFDT corr.  =        -0.00763628  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7953: real time      0.7969
    TRIAL :  cpu time     77.4490: real time     77.7529
    CORREC:  cpu time      0.0014: real time      0.0014
    EDDIAG:  cpu time     77.3792: real time     77.6819
    CHARGE:  cpu time      0.0988: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time    156.1821: real time    156.7922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8722053E-05  (-0.8225421E-05)
 number of electron      15.0000000 magnetization      -0.0012745
 augmentation part       -0.0006177 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.02893374
  -Hartree energ DENC   =      -688.97015953
  -exchange      EXHF   =        33.20638258
  -V(xc)+E(xc)   XCENC  =       -83.56756100
  PAW double counting   =    100027.65899408   -99926.69509980
  entropy T*S    EENTRO =        -0.00123996
  eigenvalues    EBANDS =       -35.06820634
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82661950 eV

  energy without entropy =      -13.82537953  energy(sigma->0) =      -13.82620618
  exchange ACFDT corr.  =        -0.00764473  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9640


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8920       2 -69.7740       3 -69.8548       4 -69.7717       5 -69.9187
 
 
 
 E-fermi :   3.2681     XC(G=0):  -5.1285     alpha+bet : -8.9779

 Fermi energy:         3.2681438890

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8606      1.00000
      2      -9.9524      1.00000
      3      -8.6166      1.00000
      4      -6.7624      1.00000
      5      -4.3740      1.00000
      6      -1.6070      1.00000
      7       1.5565      1.00000
      8       4.5802     -0.00000
      9       5.4096     -0.00000
     10       7.9194     -0.00000
     11       7.9661     -0.00000
     12      11.8872      0.00000
     13      12.1602      0.00000
     14      16.0981      0.00000
     15      16.1226      0.00000
     16      16.1446      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3910      1.00000
      2      -9.4817      1.00000
      3      -8.1431      1.00000
      4      -6.2858      1.00000
      5      -3.8886      1.00000
      6      -1.1347      1.00000
      7       2.0342      1.00000
      8       4.9887     -0.00000
      9       5.8010     -0.00000
     10       8.2893     -0.00000
     11       8.3317     -0.00000
     12      11.3749      0.00000
     13      11.8600      0.00000
     14      12.2888      0.00000
     15      12.6677      0.00000
     16      13.1950      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3910      1.00000
      2      -9.4817      1.00000
      3      -8.1431      1.00000
      4      -6.2858      1.00000
      5      -3.8886      1.00000
      6      -1.1347      1.00000
      7       2.0342      1.00000
      8       4.9887     -0.00000
      9       5.8010     -0.00000
     10       8.2893     -0.00000
     11       8.3317     -0.00000
     12      11.3749      0.00000
     13      11.8600      0.00000
     14      12.2888      0.00000
     15      12.6677      0.00000
     16      13.1953      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3910      1.00000
      2      -9.4817      1.00000
      3      -8.1431      1.00000
      4      -6.2858      1.00000
      5      -3.8886      1.00000
      6      -1.1347      1.00000
      7       2.0342      1.00000
      8       4.9887     -0.00000
      9       5.8010     -0.00000
     10       8.2893     -0.00000
     11       8.3317     -0.00000
     12      11.3749      0.00000
     13      11.8600      0.00000
     14      12.2888      0.00000
     15      12.6676      0.00000
     16      13.1947      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9814      1.00000
      2      -8.0679      1.00000
      3      -6.7208      1.00000
      4      -4.8552      1.00000
      5      -2.4399      1.00000
      6       0.2701      1.00000
      7       3.3666      0.12865
      8       5.6641     -0.00000
      9       6.5402     -0.00000
     10       6.9008     -0.00000
     11       7.0526     -0.00000
     12       8.0790     -0.00000
     13       9.3982      0.00000
     14       9.5696      0.00000
     15       9.7968      0.00000
     16      11.5751      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9814      1.00000
      2      -8.0679      1.00000
      3      -6.7208      1.00000
      4      -4.8552      1.00000
      5      -2.4399      1.00000
      6       0.2701      1.00000
      7       3.3666      0.12864
      8       5.6641     -0.00000
      9       6.5402     -0.00000
     10       6.9008     -0.00000
     11       7.0526     -0.00000
     12       8.0790     -0.00000
     13       9.3982      0.00000
     14       9.5696      0.00000
     15       9.7968      0.00000
     16      11.5690      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9814      1.00000
      2      -8.0679      1.00000
      3      -6.7208      1.00000
      4      -4.8552      1.00000
      5      -2.4399      1.00000
      6       0.2701      1.00000
      7       3.3666      0.12864
      8       5.6641     -0.00000
      9       6.5402     -0.00000
     10       6.9008     -0.00000
     11       7.0526     -0.00000
     12       8.0790     -0.00000
     13       9.3982      0.00000
     14       9.5696      0.00000
     15       9.7968      0.00000
     16      11.5654      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6239      1.00000
      2      -5.7038      1.00000
      3      -4.3446      1.00000
      4      -2.4835      1.00000
      5      -0.1683      1.00000
      6       0.9058      1.00000
      7       1.8726      1.00000
      8       2.8368      1.00475
      9       3.3985      0.05565
     10       5.0755     -0.00000
     11       5.7625     -0.00000
     12       7.2864     -0.00000
     13       8.3008     -0.00000
     14       8.9434      0.00000
     15       9.5752      0.00000
     16      10.6349      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6239      1.00000
      2      -5.7038      1.00000
      3      -4.3446      1.00000
      4      -2.4835      1.00000
      5      -0.1683      1.00000
      6       0.9058      1.00000
      7       1.8726      1.00000
      8       2.8368      1.00475
      9       3.3985      0.05565
     10       5.0755     -0.00000
     11       5.7625     -0.00000
     12       7.2864     -0.00000
     13       8.3008     -0.00000
     14       8.9434      0.00000
     15       9.5752      0.00000
     16      10.6480      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6239      1.00000
      2      -5.7038      1.00000
      3      -4.3446      1.00000
      4      -2.4835      1.00000
      5      -0.1683      1.00000
      6       0.9058      1.00000
      7       1.8726      1.00000
      8       2.8368      1.00475
      9       3.3985      0.05565
     10       5.0755     -0.00000
     11       5.7625     -0.00000
     12       7.2864     -0.00000
     13       8.3008     -0.00000
     14       8.9434      0.00000
     15       9.5752      0.00000
     16      10.6324      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3182      1.00000
      2      -3.2931      1.00000
      3      -2.4011      1.00000
      4      -2.3941      1.00000
      5      -1.2731      1.00000
      6      -0.8889      1.00000
      7       0.6513      1.00000
      8       1.3830      1.00000
      9       3.3495      0.18223
     10       3.5035     -0.03524
     11       5.6633     -0.00000
     12       6.0057     -0.00000
     13       8.3552     -0.00000
     14       8.8266      0.00000
     15      10.2488      0.00000
     16      10.5144      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3182      1.00000
      2      -3.2931      1.00000
      3      -2.4011      1.00000
      4      -2.3941      1.00000
      5      -1.2731      1.00000
      6      -0.8889      1.00000
      7       0.6513      1.00000
      8       1.3830      1.00000
      9       3.3495      0.18223
     10       3.5035     -0.03524
     11       5.6633     -0.00000
     12       6.0057     -0.00000
     13       8.3552     -0.00000
     14       8.8266      0.00000
     15      10.2487      0.00000
     16      10.5137      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3182      1.00000
      2      -3.2931      1.00000
      3      -2.4011      1.00000
      4      -2.3941      1.00000
      5      -1.2731      1.00000
      6      -0.8889      1.00000
      7       0.6513      1.00000
      8       1.3830      1.00000
      9       3.3495      0.18223
     10       3.5035     -0.03524
     11       5.6633     -0.00000
     12       6.0057     -0.00000
     13       8.3552     -0.00000
     14       8.8266      0.00000
     15      10.2585      0.00000
     16      10.5149      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4517      1.00000
      2      -8.5396      1.00000
      3      -7.1955      1.00000
      4      -5.3324      1.00000
      5      -2.9213      1.00000
      6      -0.1936      1.00000
      7       2.9530      1.02465
      8       5.7534     -0.00000
      9       6.5657     -0.00000
     10       8.5708     -0.00000
     11       8.6961     -0.00000
     12       9.3379      0.00000
     13       9.4685      0.00000
     14       9.7308      0.00000
     15       9.9253      0.00000
     16      10.6376      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4517      1.00000
      2      -8.5396      1.00000
      3      -7.1955      1.00000
      4      -5.3324      1.00000
      5      -2.9213      1.00000
      6      -0.1936      1.00000
      7       2.9530      1.02465
      8       5.7534     -0.00000
      9       6.5657     -0.00000
     10       8.5708     -0.00000
     11       8.6961     -0.00000
     12       9.3379      0.00000
     13       9.4685      0.00000
     14       9.7308      0.00000
     15       9.9253      0.00000
     16      10.6384      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4517      1.00000
      2      -8.5396      1.00000
      3      -7.1955      1.00000
      4      -5.3324      1.00000
      5      -2.9213      1.00000
      6      -0.1936      1.00000
      7       2.9530      1.02465
      8       5.7534     -0.00000
      9       6.5657     -0.00000
     10       8.5708     -0.00000
     11       8.6961     -0.00000
     12       9.3379      0.00000
     13       9.4685      0.00000
     14       9.7308      0.00000
     15       9.9253      0.00000
     16      10.6376      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5703      1.00000
      2      -6.6518      1.00000
      3      -5.2966      1.00000
      4      -3.4290      1.00000
      5      -1.0194      1.00000
      6       1.6055      1.00000
      7       3.5789     -0.02438
      8       4.5178     -0.00000
      9       5.1182     -0.00000
     10       5.9360     -0.00000
     11       6.9516     -0.00000
     12       7.4455     -0.00000
     13       7.8216     -0.00000
     14       8.1580     -0.00000
     15       8.2571     -0.00000
     16       9.2893      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5703      1.00000
      2      -6.6518      1.00000
      3      -5.2966      1.00000
      4      -3.4290      1.00000
      5      -1.0194      1.00000
      6       1.6055      1.00000
      7       3.5789     -0.02438
      8       4.5178     -0.00000
      9       5.1182     -0.00000
     10       5.9360     -0.00000
     11       6.9516     -0.00000
     12       7.4455     -0.00000
     13       7.8216     -0.00000
     14       8.1580     -0.00000
     15       8.2571     -0.00000
     16       9.2893      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5703      1.00000
      2      -6.6518      1.00000
      3      -5.2966      1.00000
      4      -3.4290      1.00000
      5      -1.0194      1.00000
      6       1.6055      1.00000
      7       3.5789     -0.02438
      8       4.5178     -0.00000
      9       5.1182     -0.00000
     10       5.9360     -0.00000
     11       6.9516     -0.00000
     12       7.4455     -0.00000
     13       7.8216     -0.00000
     14       8.1580     -0.00000
     15       8.2571     -0.00000
     16       9.2893      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5703      1.00000
      2      -6.6518      1.00000
      3      -5.2966      1.00000
      4      -3.4290      1.00000
      5      -1.0194      1.00000
      6       1.6055      1.00000
      7       3.5789     -0.02438
      8       4.5178     -0.00000
      9       5.1182     -0.00000
     10       5.9360     -0.00000
     11       6.9516     -0.00000
     12       7.4455     -0.00000
     13       7.8216     -0.00000
     14       8.1580     -0.00000
     15       8.2571     -0.00000
     16       9.8718      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5703      1.00000
      2      -6.6518      1.00000
      3      -5.2966      1.00000
      4      -3.4290      1.00000
      5      -1.0194      1.00000
      6       1.6055      1.00000
      7       3.5789     -0.02438
      8       4.5178     -0.00000
      9       5.1182     -0.00000
     10       5.9360     -0.00000
     11       6.9516     -0.00000
     12       7.4455     -0.00000
     13       7.8216     -0.00000
     14       8.1580     -0.00000
     15       8.2571     -0.00000
     16       9.2894      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5703      1.00000
      2      -6.6518      1.00000
      3      -5.2966      1.00000
      4      -3.4290      1.00000
      5      -1.0194      1.00000
      6       1.6055      1.00000
      7       3.5789     -0.02438
      8       4.5178     -0.00000
      9       5.1182     -0.00000
     10       5.9360     -0.00000
     11       6.9516     -0.00000
     12       7.4455     -0.00000
     13       7.8216     -0.00000
     14       8.1580     -0.00000
     15       8.2571     -0.00000
     16       9.2895      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7355      1.00000
      2      -3.8123      1.00000
      3      -2.4577      1.00000
      4      -0.9738      1.00000
      5      -0.7048      1.00000
      6      -0.0542      1.00000
      7       1.2970      1.00000
      8       2.2047      1.00000
      9       3.3174      0.29390
     10       4.4819     -0.00000
     11       5.4069     -0.00000
     12       6.2702     -0.00000
     13       7.1279     -0.00000
     14       7.7270     -0.00000
     15       8.1388     -0.00000
     16       8.5761     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7355      1.00000
      2      -3.8123      1.00000
      3      -2.4577      1.00000
      4      -0.9738      1.00000
      5      -0.7048      1.00000
      6      -0.0542      1.00000
      7       1.2970      1.00000
      8       2.2047      1.00000
      9       3.3174      0.29390
     10       4.4819     -0.00000
     11       5.4069     -0.00000
     12       6.2702     -0.00000
     13       7.1279     -0.00000
     14       7.7270     -0.00000
     15       8.1388     -0.00000
     16       8.5761     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7355      1.00000
      2      -3.8123      1.00000
      3      -2.4577      1.00000
      4      -0.9738      1.00000
      5      -0.7048      1.00000
      6      -0.0542      1.00000
      7       1.2970      1.00000
      8       2.2047      1.00000
      9       3.3174      0.29390
     10       4.4819     -0.00000
     11       5.4069     -0.00000
     12       6.2702     -0.00000
     13       7.1279     -0.00000
     14       7.7270     -0.00000
     15       8.1388     -0.00000
     16       8.5761     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7355      1.00000
      2      -3.8123      1.00000
      3      -2.4577      1.00000
      4      -0.9738      1.00000
      5      -0.7048      1.00000
      6      -0.0542      1.00000
      7       1.2970      1.00000
      8       2.2047      1.00000
      9       3.3174      0.29390
     10       4.4819     -0.00000
     11       5.4069     -0.00000
     12       6.2702     -0.00000
     13       7.1279     -0.00000
     14       7.7270     -0.00000
     15       8.1388     -0.00000
     16       8.5761     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7355      1.00000
      2      -3.8123      1.00000
      3      -2.4577      1.00000
      4      -0.9738      1.00000
      5      -0.7048      1.00000
      6      -0.0542      1.00000
      7       1.2970      1.00000
      8       2.2047      1.00000
      9       3.3174      0.29390
     10       4.4819     -0.00000
     11       5.4069     -0.00000
     12       6.2702     -0.00000
     13       7.1279     -0.00000
     14       7.7270     -0.00000
     15       8.1388     -0.00000
     16       8.5761     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7355      1.00000
      2      -3.8123      1.00000
      3      -2.4577      1.00000
      4      -0.9738      1.00000
      5      -0.7048      1.00000
      6      -0.0542      1.00000
      7       1.2970      1.00000
      8       2.2047      1.00000
      9       3.3174      0.29390
     10       4.4819     -0.00000
     11       5.4069     -0.00000
     12       6.2702     -0.00000
     13       7.1279     -0.00000
     14       7.7270     -0.00000
     15       8.1388     -0.00000
     16       8.5761     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2159      1.00000
      2      -4.2892      1.00000
      3      -2.9276      1.00000
      4      -1.0935      1.00000
      5       1.1113      1.00000
      6       2.1169      1.00000
      7       2.2869      1.00000
      8       3.0011      1.03403
      9       3.4926     -0.03375
     10       4.2496     -0.00000
     11       4.4909     -0.00000
     12       4.8514     -0.00000
     13       6.2076     -0.00000
     14       6.8455     -0.00000
     15       7.1952     -0.00000
     16       8.6694     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2159      1.00000
      2      -4.2892      1.00000
      3      -2.9276      1.00000
      4      -1.0935      1.00000
      5       1.1113      1.00000
      6       2.1169      1.00000
      7       2.2869      1.00000
      8       3.0011      1.03403
      9       3.4926     -0.03375
     10       4.2496     -0.00000
     11       4.4909     -0.00000
     12       4.8514     -0.00000
     13       6.2076     -0.00000
     14       6.8455     -0.00000
     15       7.1952     -0.00000
     16       8.6935     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2159      1.00000
      2      -4.2892      1.00000
      3      -2.9276      1.00000
      4      -1.0935      1.00000
      5       1.1113      1.00000
      6       2.1169      1.00000
      7       2.2869      1.00000
      8       3.0011      1.03403
      9       3.4926     -0.03375
     10       4.2496     -0.00000
     11       4.4909     -0.00000
     12       4.8514     -0.00000
     13       6.2076     -0.00000
     14       6.8455     -0.00000
     15       7.1952     -0.00000
     16       8.6689     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9329      1.00000
      2      -1.9097      1.00000
      3      -1.0322      1.00000
      4      -0.9864      1.00000
      5       0.0979      1.00000
      6       0.4655      1.00000
      7       1.7324      1.00000
      8       1.9043      1.00000
      9       2.5418      1.00000
     10       2.5968      1.00001
     11       4.2094     -0.00000
     12       5.0352     -0.00000
     13       5.2385     -0.00000
     14       6.1433     -0.00000
     15       7.0466     -0.00000
     16       7.3354     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9329      1.00000
      2      -1.9097      1.00000
      3      -1.0322      1.00000
      4      -0.9864      1.00000
      5       0.0979      1.00000
      6       0.4655      1.00000
      7       1.7324      1.00000
      8       1.9043      1.00000
      9       2.5418      1.00000
     10       2.5968      1.00001
     11       4.2094     -0.00000
     12       5.0352     -0.00000
     13       5.2385     -0.00000
     14       6.1433     -0.00000
     15       7.0466     -0.00000
     16       7.3354     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9329      1.00000
      2      -1.9097      1.00000
      3      -1.0322      1.00000
      4      -0.9864      1.00000
      5       0.0979      1.00000
      6       0.4655      1.00000
      7       1.7324      1.00000
      8       1.9043      1.00000
      9       2.5418      1.00000
     10       2.5968      1.00001
     11       4.2094     -0.00000
     12       5.0352     -0.00000
     13       5.2385     -0.00000
     14       6.1433     -0.00000
     15       7.0466     -0.00000
     16       7.3354     -0.00000
 Fermi energy:         3.2681438890

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8610      1.00000
      2      -9.9529      1.00000
      3      -8.6170      1.00000
      4      -6.7633      1.00000
      5      -4.3745      1.00000
      6      -1.6074      1.00000
      7       1.5560      1.00000
      8       4.5799     -0.00000
      9       5.4095     -0.00000
     10       7.9193     -0.00000
     11       7.9659     -0.00000
     12      11.8871      0.00000
     13      12.1600      0.00000
     14      16.0981      0.00000
     15      16.1441      0.00000
     16      16.2676      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3915      1.00000
      2      -9.4822      1.00000
      3      -8.1436      1.00000
      4      -6.2866      1.00000
      5      -3.8891      1.00000
      6      -1.1351      1.00000
      7       2.0336      1.00000
      8       4.9884     -0.00000
      9       5.8010     -0.00000
     10       8.2891     -0.00000
     11       8.3315     -0.00000
     12      11.3746      0.00000
     13      11.8598      0.00000
     14      12.2886      0.00000
     15      12.6674      0.00000
     16      13.1976      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3915      1.00000
      2      -9.4822      1.00000
      3      -8.1436      1.00000
      4      -6.2866      1.00000
      5      -3.8891      1.00000
      6      -1.1351      1.00000
      7       2.0336      1.00000
      8       4.9884     -0.00000
      9       5.8010     -0.00000
     10       8.2891     -0.00000
     11       8.3315     -0.00000
     12      11.3746      0.00000
     13      11.8598      0.00000
     14      12.2886      0.00000
     15      12.6674      0.00000
     16      13.1965      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3915      1.00000
      2      -9.4822      1.00000
      3      -8.1436      1.00000
      4      -6.2866      1.00000
      5      -3.8891      1.00000
      6      -1.1351      1.00000
      7       2.0336      1.00000
      8       4.9884     -0.00000
      9       5.8010     -0.00000
     10       8.2891     -0.00000
     11       8.3315     -0.00000
     12      11.3746      0.00000
     13      11.8598      0.00000
     14      12.2886      0.00000
     15      12.6673      0.00000
     16      13.1939      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9819      1.00000
      2      -8.0684      1.00000
      3      -6.7213      1.00000
      4      -4.8561      1.00000
      5      -2.4405      1.00000
      6       0.2696      1.00000
      7       3.3661      0.12999
      8       5.6638     -0.00000
      9       6.5398     -0.00000
     10       6.9004     -0.00000
     11       7.0525     -0.00000
     12       8.0785     -0.00000
     13       9.3979      0.00000
     14       9.5692      0.00000
     15       9.7962      0.00000
     16      11.5740      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9819      1.00000
      2      -8.0684      1.00000
      3      -6.7213      1.00000
      4      -4.8561      1.00000
      5      -2.4405      1.00000
      6       0.2696      1.00000
      7       3.3661      0.12999
      8       5.6638     -0.00000
      9       6.5398     -0.00000
     10       6.9004     -0.00000
     11       7.0525     -0.00000
     12       8.0785     -0.00000
     13       9.3979      0.00000
     14       9.5692      0.00000
     15       9.7962      0.00000
     16      11.5647      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9819      1.00000
      2      -8.0684      1.00000
      3      -6.7213      1.00000
      4      -4.8561      1.00000
      5      -2.4405      1.00000
      6       0.2696      1.00000
      7       3.3661      0.12999
      8       5.6638     -0.00000
      9       6.5398     -0.00000
     10       6.9004     -0.00000
     11       7.0525     -0.00000
     12       8.0785     -0.00000
     13       9.3979      0.00000
     14       9.5692      0.00000
     15       9.7962      0.00000
     16      11.7254      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6244      1.00000
      2      -5.7043      1.00000
      3      -4.3451      1.00000
      4      -2.4845      1.00000
      5      -0.1689      1.00000
      6       0.9054      1.00000
      7       1.8721      1.00000
      8       2.8363      1.00472
      9       3.3977      0.05707
     10       5.0743     -0.00000
     11       5.7620     -0.00000
     12       7.2858     -0.00000
     13       8.3005     -0.00000
     14       8.9433      0.00000
     15       9.5747      0.00000
     16      10.6321      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6244      1.00000
      2      -5.7043      1.00000
      3      -4.3451      1.00000
      4      -2.4845      1.00000
      5      -0.1689      1.00000
      6       0.9054      1.00000
      7       1.8721      1.00000
      8       2.8363      1.00472
      9       3.3977      0.05707
     10       5.0743     -0.00000
     11       5.7620     -0.00000
     12       7.2858     -0.00000
     13       8.3005     -0.00000
     14       8.9433      0.00000
     15       9.5747      0.00000
     16      10.6561      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6244      1.00000
      2      -5.7043      1.00000
      3      -4.3451      1.00000
      4      -2.4845      1.00000
      5      -0.1689      1.00000
      6       0.9054      1.00000
      7       1.8721      1.00000
      8       2.8363      1.00472
      9       3.3977      0.05707
     10       5.0743     -0.00000
     11       5.7620     -0.00000
     12       7.2858     -0.00000
     13       8.3005     -0.00000
     14       8.9433      0.00000
     15       9.5747      0.00000
     16      10.6321      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3187      1.00000
      2      -3.2936      1.00000
      3      -2.4016      1.00000
      4      -2.3946      1.00000
      5      -1.2738      1.00000
      6      -0.8896      1.00000
      7       0.6503      1.00000
      8       1.3816      1.00000
      9       3.3484      0.18560
     10       3.5030     -0.03521
     11       5.6626     -0.00000
     12       6.0053     -0.00000
     13       8.3546     -0.00000
     14       8.8262      0.00000
     15      10.2493      0.00000
     16      10.5136      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3187      1.00000
      2      -3.2936      1.00000
      3      -2.4016      1.00000
      4      -2.3946      1.00000
      5      -1.2738      1.00000
      6      -0.8896      1.00000
      7       0.6503      1.00000
      8       1.3816      1.00000
      9       3.3484      0.18561
     10       3.5030     -0.03521
     11       5.6626     -0.00000
     12       6.0053     -0.00000
     13       8.3546     -0.00000
     14       8.8262      0.00000
     15      10.2483      0.00000
     16      10.5137      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3187      1.00000
      2      -3.2936      1.00000
      3      -2.4016      1.00000
      4      -2.3946      1.00000
      5      -1.2738      1.00000
      6      -0.8896      1.00000
      7       0.6503      1.00000
      8       1.3816      1.00000
      9       3.3484      0.18561
     10       3.5030     -0.03521
     11       5.6626     -0.00000
     12       6.0053     -0.00000
     13       8.3546     -0.00000
     14       8.8262      0.00000
     15      10.2762      0.00000
     16      10.5154      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4522      1.00000
      2      -8.5401      1.00000
      3      -7.1960      1.00000
      4      -5.3333      1.00000
      5      -2.9218      1.00000
      6      -0.1941      1.00000
      7       2.9525      1.02454
      8       5.7531     -0.00000
      9       6.5656     -0.00000
     10       8.5705     -0.00000
     11       8.6959     -0.00000
     12       9.3376      0.00000
     13       9.4681      0.00000
     14       9.7305      0.00000
     15       9.9250      0.00000
     16      10.6374      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4522      1.00000
      2      -8.5401      1.00000
      3      -7.1960      1.00000
      4      -5.3333      1.00000
      5      -2.9218      1.00000
      6      -0.1941      1.00000
      7       2.9525      1.02454
      8       5.7531     -0.00000
      9       6.5656     -0.00000
     10       8.5705     -0.00000
     11       8.6959     -0.00000
     12       9.3376      0.00000
     13       9.4681      0.00000
     14       9.7305      0.00000
     15       9.9251      0.00000
     16      10.6463      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4522      1.00000
      2      -8.5401      1.00000
      3      -7.1960      1.00000
      4      -5.3333      1.00000
      5      -2.9218      1.00000
      6      -0.1941      1.00000
      7       2.9525      1.02454
      8       5.7531     -0.00000
      9       6.5656     -0.00000
     10       8.5705     -0.00000
     11       8.6959     -0.00000
     12       9.3376      0.00000
     13       9.4681      0.00000
     14       9.7305      0.00000
     15       9.9250      0.00000
     16      10.6386      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5708      1.00000
      2      -6.6523      1.00000
      3      -5.2972      1.00000
      4      -3.4299      1.00000
      5      -1.0200      1.00000
      6       1.6051      1.00000
      7       3.5785     -0.02447
      8       4.5174     -0.00000
      9       5.1176     -0.00000
     10       5.9355     -0.00000
     11       6.9512     -0.00000
     12       7.4446     -0.00000
     13       7.8212     -0.00000
     14       8.1578     -0.00000
     15       8.2569     -0.00000
     16       9.2932      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5708      1.00000
      2      -6.6523      1.00000
      3      -5.2972      1.00000
      4      -3.4299      1.00000
      5      -1.0200      1.00000
      6       1.6051      1.00000
      7       3.5785     -0.02447
      8       4.5174     -0.00000
      9       5.1176     -0.00000
     10       5.9355     -0.00000
     11       6.9512     -0.00000
     12       7.4446     -0.00000
     13       7.8212     -0.00000
     14       8.1578     -0.00000
     15       8.2569     -0.00000
     16       9.2889      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5708      1.00000
      2      -6.6523      1.00000
      3      -5.2972      1.00000
      4      -3.4299      1.00000
      5      -1.0200      1.00000
      6       1.6051      1.00000
      7       3.5785     -0.02447
      8       4.5174     -0.00000
      9       5.1176     -0.00000
     10       5.9355     -0.00000
     11       6.9512     -0.00000
     12       7.4446     -0.00000
     13       7.8212     -0.00000
     14       8.1578     -0.00000
     15       8.2569     -0.00000
     16       9.3227      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5708      1.00000
      2      -6.6523      1.00000
      3      -5.2972      1.00000
      4      -3.4299      1.00000
      5      -1.0200      1.00000
      6       1.6051      1.00000
      7       3.5785     -0.02447
      8       4.5174     -0.00000
      9       5.1176     -0.00000
     10       5.9355     -0.00000
     11       6.9512     -0.00000
     12       7.4446     -0.00000
     13       7.8212     -0.00000
     14       8.1578     -0.00000
     15       8.2569     -0.00000
     16       9.2891      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5708      1.00000
      2      -6.6523      1.00000
      3      -5.2972      1.00000
      4      -3.4299      1.00000
      5      -1.0200      1.00000
      6       1.6051      1.00000
      7       3.5785     -0.02447
      8       4.5174     -0.00000
      9       5.1176     -0.00000
     10       5.9355     -0.00000
     11       6.9512     -0.00000
     12       7.4446     -0.00000
     13       7.8212     -0.00000
     14       8.1578     -0.00000
     15       8.2569     -0.00000
     16       9.2891      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5708      1.00000
      2      -6.6523      1.00000
      3      -5.2972      1.00000
      4      -3.4299      1.00000
      5      -1.0200      1.00000
      6       1.6051      1.00000
      7       3.5785     -0.02447
      8       4.5174     -0.00000
      9       5.1176     -0.00000
     10       5.9355     -0.00000
     11       6.9512     -0.00000
     12       7.4446     -0.00000
     13       7.8212     -0.00000
     14       8.1578     -0.00000
     15       8.2569     -0.00000
     16       9.3185      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7360      1.00000
      2      -3.8128      1.00000
      3      -2.4583      1.00000
      4      -0.9743      1.00000
      5      -0.7059      1.00000
      6      -0.0547      1.00000
      7       1.2964      1.00000
      8       2.2040      1.00000
      9       3.3161      0.29862
     10       4.4814     -0.00000
     11       5.4063     -0.00000
     12       6.2698     -0.00000
     13       7.1275     -0.00000
     14       7.7266     -0.00000
     15       8.1384     -0.00000
     16       8.5757     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7360      1.00000
      2      -3.8128      1.00000
      3      -2.4583      1.00000
      4      -0.9743      1.00000
      5      -0.7059      1.00000
      6      -0.0547      1.00000
      7       1.2964      1.00000
      8       2.2040      1.00000
      9       3.3161      0.29862
     10       4.4814     -0.00000
     11       5.4063     -0.00000
     12       6.2698     -0.00000
     13       7.1275     -0.00000
     14       7.7266     -0.00000
     15       8.1384     -0.00000
     16       8.5757     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7360      1.00000
      2      -3.8128      1.00000
      3      -2.4583      1.00000
      4      -0.9743      1.00000
      5      -0.7059      1.00000
      6      -0.0547      1.00000
      7       1.2964      1.00000
      8       2.2040      1.00000
      9       3.3161      0.29863
     10       4.4814     -0.00000
     11       5.4063     -0.00000
     12       6.2698     -0.00000
     13       7.1275     -0.00000
     14       7.7266     -0.00000
     15       8.1384     -0.00000
     16       8.5757     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7360      1.00000
      2      -3.8128      1.00000
      3      -2.4583      1.00000
      4      -0.9743      1.00000
      5      -0.7059      1.00000
      6      -0.0547      1.00000
      7       1.2964      1.00000
      8       2.2040      1.00000
      9       3.3161      0.29862
     10       4.4814     -0.00000
     11       5.4063     -0.00000
     12       6.2698     -0.00000
     13       7.1275     -0.00000
     14       7.7266     -0.00000
     15       8.1384     -0.00000
     16       8.5757     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7360      1.00000
      2      -3.8128      1.00000
      3      -2.4583      1.00000
      4      -0.9743      1.00000
      5      -0.7059      1.00000
      6      -0.0547      1.00000
      7       1.2964      1.00000
      8       2.2040      1.00000
      9       3.3161      0.29863
     10       4.4814     -0.00000
     11       5.4063     -0.00000
     12       6.2698     -0.00000
     13       7.1275     -0.00000
     14       7.7266     -0.00000
     15       8.1384     -0.00000
     16       8.5757     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7360      1.00000
      2      -3.8128      1.00000
      3      -2.4583      1.00000
      4      -0.9743      1.00000
      5      -0.7059      1.00000
      6      -0.0547      1.00000
      7       1.2964      1.00000
      8       2.2040      1.00000
      9       3.3161      0.29862
     10       4.4814     -0.00000
     11       5.4063     -0.00000
     12       6.2698     -0.00000
     13       7.1275     -0.00000
     14       7.7266     -0.00000
     15       8.1384     -0.00000
     16       8.5757     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2164      1.00000
      2      -4.2897      1.00000
      3      -2.9282      1.00000
      4      -1.0945      1.00000
      5       1.1107      1.00000
      6       2.1165      1.00000
      7       2.2865      1.00000
      8       3.0007      1.03398
      9       3.4922     -0.03368
     10       4.2493     -0.00000
     11       4.4902     -0.00000
     12       4.8508     -0.00000
     13       6.2067     -0.00000
     14       6.8446     -0.00000
     15       7.1947     -0.00000
     16       8.6657     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2164      1.00000
      2      -4.2897      1.00000
      3      -2.9282      1.00000
      4      -1.0945      1.00000
      5       1.1107      1.00000
      6       2.1165      1.00000
      7       2.2865      1.00000
      8       3.0007      1.03398
      9       3.4922     -0.03368
     10       4.2493     -0.00000
     11       4.4902     -0.00000
     12       4.8508     -0.00000
     13       6.2067     -0.00000
     14       6.8446     -0.00000
     15       7.1947     -0.00000
     16       8.6621     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2164      1.00000
      2      -4.2897      1.00000
      3      -2.9282      1.00000
      4      -1.0945      1.00000
      5       1.1107      1.00000
      6       2.1165      1.00000
      7       2.2865      1.00000
      8       3.0007      1.03398
      9       3.4922     -0.03368
     10       4.2493     -0.00000
     11       4.4902     -0.00000
     12       4.8508     -0.00000
     13       6.2067     -0.00000
     14       6.8446     -0.00000
     15       7.1947     -0.00000
     16       8.6600     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9334      1.00000
      2      -1.9102      1.00000
      3      -1.0327      1.00000
      4      -0.9869      1.00000
      5       0.0973      1.00000
      6       0.4649      1.00000
      7       1.7319      1.00000
      8       1.9035      1.00000
      9       2.5408      1.00000
     10       2.5963      1.00001
     11       4.2088     -0.00000
     12       5.0344     -0.00000
     13       5.2380     -0.00000
     14       6.1423     -0.00000
     15       7.0460     -0.00000
     16       7.3350     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9334      1.00000
      2      -1.9102      1.00000
      3      -1.0327      1.00000
      4      -0.9869      1.00000
      5       0.0973      1.00000
      6       0.4649      1.00000
      7       1.7319      1.00000
      8       1.9035      1.00000
      9       2.5408      1.00000
     10       2.5963      1.00001
     11       4.2088     -0.00000
     12       5.0344     -0.00000
     13       5.2380     -0.00000
     14       6.1423     -0.00000
     15       7.0460     -0.00000
     16       7.3350     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9334      1.00000
      2      -1.9102      1.00000
      3      -1.0327      1.00000
      4      -0.9869      1.00000
      5       0.0973      1.00000
      6       0.4649      1.00000
      7       1.7319      1.00000
      8       1.9035      1.00000
      9       2.5408      1.00000
     10       2.5963      1.00001
     11       4.2088     -0.00000
     12       5.0344     -0.00000
     13       5.2380     -0.00000
     14       6.1423     -0.00000
     15       7.0460     -0.00000
     16       7.3350     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.066  13.769  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.769  23.497  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469   0.000  -0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.769  -0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.769  23.497  -0.000  -0.003  -0.000   0.000  -0.009  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469  -0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.315 -61.595  -0.000  -0.154  -0.000   0.000  -0.012   0.000
-61.595  32.902   0.000   0.073   0.000  -0.000   0.008  -0.000
 -0.000   0.000   2.075  -0.000  -0.000  -0.322   0.000   0.000
 -0.154   0.073  -0.000   1.763  -0.000   0.000  -0.270   0.000
 -0.000   0.000  -0.000  -0.000   2.075   0.000   0.000  -0.322
  0.000  -0.000  -0.322   0.000   0.000   0.050   0.000  -0.000
 -0.012   0.008   0.000  -0.270   0.000   0.000   0.041  -0.000
  0.000  -0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.011   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     57.2289: real time     57.4470
    FORNL :  cpu time      0.2274: real time      0.2289
    FORCOR:  cpu time      1.2514: real time      1.2542
    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
 -----------------------------------------------------------------------------------------------
   0.201E-05 0.255E-05 0.182E+03   0.505E-13 0.258E-13 -.181E+03   -.246E-05 -.272E-05 -.117E+01
   0.318E-06 -.726E-08 0.905E+02   -.404E-14 0.424E-14 -.903E+02   0.149E-06 0.141E-06 -.984E-01
   0.523E-05 -.123E-06 -.104E+01   -.133E-12 -.792E-13 0.105E+01   -.559E-05 0.608E-06 0.122E-01
   0.131E-04 0.447E-05 -.923E+02   0.131E-12 0.747E-13 0.919E+02   -.155E-04 -.669E-05 0.431E+00
   0.259E-05 0.688E-05 -.179E+03   -.395E-13 -.222E-13 0.178E+03   -.268E-05 -.575E-05 0.821E+00
 -----------------------------------------------------------------------------------------------
   0.249E-04 0.147E-04 -.120E-01   0.439E-14 0.346E-14 -.568E-13   -.261E-04 -.144E-04 -.548E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.155464
      0.00000      0.00000      2.33311         0.000001      0.000000      0.117879
      1.42873      0.82488      4.66621        -0.000000      0.000000      0.031480
      2.85746      1.64976      7.00528        -0.000001     -0.000002      0.004067
      0.00000      0.00000      9.41604        -0.000000      0.000001      0.002037
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000000     -0.017791


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82661950 eV

  energy  without entropy=      -13.82537953  energy(sigma->0) =      -13.82620618
 
 d Force = 0.4700231E-04[ 0.269E-04, 0.671E-04]  d Energy = 0.3331037E-04 0.137E-04
 d Force = 0.1184553E+01[ 0.118E+01, 0.119E+01]  d Ewald  = 0.1184553E+01-0.397E-07


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


    POTLOK:  cpu time      1.2518: real time      1.2548


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.998E-06   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  13.5844
 eigenvalue spectrum of G is 13.5844


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    772.0834: real time    775.5104
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    55266. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1470. kBytes
   fftplans  :       4460. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:       4303. kBytes
   wavefun   :       8721. kBytes
   fock_wrk  :       3095. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    13366.082
                            User time (sec):    12452.077
                          System time (sec):      914.006
                         Elapsed time (sec):    13421.880
  
                   Maximum memory used (kb):      274348.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       178210
                          Major page faults:            0
                 Voluntary context switches:          624
