 vasp.6.3.2 27Jun22 (build Jan 30 2023 11:23:05) complex                        
  
 executed on             LinuxIFC date 2023.02.21  09:33:07
 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  0.333  0.333  0.000-   2 2.86   2 2.86   2 2.86
   2  0.667  0.667  0.159-   1 2.86   3 2.86   3 2.86   3 2.86   1 2.86   1 2.86
   3  0.000  0.000  0.318-   2 2.86   2 2.86   2 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 :     103.7072

  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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931

  position of ions in fractional coordinates (direct lattice)
     0.333333333  0.333333333  0.000000000
     0.666666667  0.666666667  0.159080347
     0.000000000  0.000000000  0.318160693

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

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

 
 
 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  0.068183931     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050512546  0.050512546  0.068183931

  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=     12
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  38400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 115473
   dimension x,y,z NGX =    20 NGY =   20 NGZ =   96
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  192
   support grid    NGXF=    80 NGYF=   80 NGZF=  384
   ions per type =               3
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.88 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.76 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 23.92*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 =       9.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.20     timestep for ELM

  volume/ion in A,a.u.               =      34.57       233.28
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.724802  1.369677  7.147657  0.525338
  Thomas-Fermi vector in A             =   1.815363
 
 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            7
 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 :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  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) 
   0.33333333  0.33333333  0.00000000
   0.66666667  0.66666667  0.15908035
   0.00000000  0.00000000  0.31816069
 
 position of ions in cartesian coordinates  (Angst):
   1.42872988  0.82487758  0.00000000
   2.85745977  1.64975517  2.33310613
   0.00000000  0.00000000  4.66621226
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    1907
 k-point   2 :   0.1250-0.0000 0.0000  plane waves:    1902
 k-point   3 :   0.1250 0.1250 0.0000  plane waves:    1902
 k-point   4 :   0.0000 0.1250 0.0000  plane waves:    1902
 k-point   5 :   0.2500-0.0000 0.0000  plane waves:    1892
 k-point   6 :   0.2500 0.2500 0.0000  plane waves:    1892
 k-point   7 :   0.0000 0.2500 0.0000  plane waves:    1892
 k-point   8 :   0.3750-0.0000 0.0000  plane waves:    1894
 k-point   9 :   0.3750 0.3750 0.0000  plane waves:    1894
 k-point  10 :   0.0000 0.3750 0.0000  plane waves:    1894
 k-point  11 :   0.5000-0.0000 0.0000  plane waves:    1888
 k-point  12 :   0.5000 0.5000 0.0000  plane waves:    1888
 k-point  13 :   0.0000 0.5000 0.0000  plane waves:    1888
 k-point  14 :   0.2500 0.1250 0.0000  plane waves:    1895
 k-point  15 :   0.1250 0.2500 0.0000  plane waves:    1895
 k-point  16 :  -0.1250 0.1250 0.0000  plane waves:    1895
 k-point  17 :   0.3750 0.1250 0.0000  plane waves:    1883
 k-point  18 :   0.2500 0.3750 0.0000  plane waves:    1883
 k-point  19 :  -0.1250 0.2500 0.0000  plane waves:    1883
 k-point  20 :   0.2500-0.1250 0.0000  plane waves:    1883
 k-point  21 :  -0.1250-0.3750 0.0000  plane waves:    1883
 k-point  22 :  -0.3750-0.2500 0.0000  plane waves:    1883
 k-point  23 :   0.5000 0.1250 0.0000  plane waves:    1880
 k-point  24 :   0.3750 0.5000 0.0000  plane waves:    1880
 k-point  25 :  -0.1250 0.3750 0.0000  plane waves:    1880
 k-point  26 :   0.3750-0.1250 0.0000  plane waves:    1880
 k-point  27 :  -0.1250 0.5000 0.0000  plane waves:    1880
 k-point  28 :   0.5000-0.3750 0.0000  plane waves:    1880
 k-point  29 :   0.5000 0.2500 0.0000  plane waves:    1881
 k-point  30 :   0.2500 0.5000 0.0000  plane waves:    1881
 k-point  31 :  -0.2500 0.2500 0.0000  plane waves:    1881
 k-point  32 :  -0.3750 0.2500 0.0000  plane waves:    1858
 k-point  33 :   0.3750-0.3750 0.0000  plane waves:    1858
 k-point  34 :  -0.2500 0.3750 0.0000  plane waves:    1858

 maximum and minimum number of plane-waves per node :       494      451

 maximum number of plane-waves:      1907
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=   23
   IXMIN=   -5   IYMIN=   -5   IZMIN=  -23


 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 = 72

 
 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   :        264.80 KBytes
  max/ min on nodes  :         78.19         54.42

 Maximum index for augmentation-charges in exchange          386
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    42144. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1120. kBytes
   fftplans  :       3398. kBytes
   grid      :       2443. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        160. kBytes
   wavefun   :       5013. kBytes
 
     INWAV:  cpu time      0.1400: real time      0.1405
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 47
  (NGX  = 40   NGY  = 40   NGZ  =192)
  gives a total of   3807 points

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


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


 Maximum index for augmentation-charges         7077 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.377
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 8

    FEWALD:  cpu time      0.0016: real time      0.0016


--------------------------------------- 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      0.7226: real time      0.7251
    SETDIJ:  cpu time      0.7884: real time      0.7901
    TRIAL :  cpu time     33.4292: real time     33.5534
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0626: real time      0.0629
    --------------------------------------------
      LOOP:  cpu time     35.0062: real time     35.1353

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7535296E+01  (-0.9227320E-01)
 number of electron       9.0000000 magnetization      -0.0000011
 augmentation part       -0.1298132 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.20706578
  -exchange      EXHF   =        19.66313191
  -V(xc)+E(xc)   XCENC  =       -50.30860655
  PAW double counting   =       247.99694931     -187.43514962
  entropy T*S    EENTRO =         0.00333908
  eigenvalues    EBANDS =       -31.54487965
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.53529626 eV

  energy without entropy =       -7.53863534  energy(sigma->0) =       -7.53640928
  exchange ACFDT corr.  =        -0.00040473  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3578: real time      0.3589
    SETDIJ:  cpu time      0.7918: real time      0.7933
    TRIAL :  cpu time     33.2762: real time     33.4065
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0603: real time      0.0606
    --------------------------------------------
      LOOP:  cpu time     34.4878: real time     34.6208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8578864E-01  (-0.1172652E+00)
 number of electron       9.0000000 magnetization      -0.0000005
 augmentation part       -0.1131019 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.04896439
  -exchange      EXHF   =        19.66263828
  -V(xc)+E(xc)   XCENC  =       -50.29429314
  PAW double counting   =       363.59526699     -303.02215979
  entropy T*S    EENTRO =         0.00288691
  eigenvalues    EBANDS =       -31.81359407
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.62108490 eV

  energy without entropy =       -7.62397181  energy(sigma->0) =       -7.62204721
  exchange ACFDT corr.  =        -0.00053297  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3584: real time      0.3594
    SETDIJ:  cpu time      0.7902: real time      0.7916
    TRIAL :  cpu time     33.2461: real time     33.3760
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0653: real time      0.0656
    --------------------------------------------
      LOOP:  cpu time     34.4616: real time     34.5943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1053839E+00  (-0.1060489E+00)
 number of electron       9.0000000 magnetization       0.0000018
 augmentation part       -0.0956815 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.85086413
  -exchange      EXHF   =        19.66354380
  -V(xc)+E(xc)   XCENC  =       -50.27503749
  PAW double counting   =       716.45561986     -655.86829693
  entropy T*S    EENTRO =         0.00241846
  eigenvalues    EBANDS =       -32.15100294
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.72646879 eV

  energy without entropy =       -7.72888725  energy(sigma->0) =       -7.72727495
  exchange ACFDT corr.  =        -0.00072343  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3593: real time      0.3604
    SETDIJ:  cpu time      0.7896: real time      0.7911
    TRIAL :  cpu time     33.1696: real time     33.2948
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0648: real time      0.0651
    --------------------------------------------
      LOOP:  cpu time     34.3848: real time     34.5129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9498095E-01  (-0.8859985E-01)
 number of electron       9.0000000 magnetization       0.0000052
 augmentation part       -0.0796557 magnetization       0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.71457068
  -exchange      EXHF   =        19.66712402
  -V(xc)+E(xc)   XCENC  =       -50.25758240
  PAW double counting   =      1559.47096235    -1498.87233309
  entropy T*S    EENTRO =         0.00201249
  eigenvalues    EBANDS =       -32.41415054
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.82144974 eV

  energy without entropy =       -7.82346223  energy(sigma->0) =       -7.82212057
  exchange ACFDT corr.  =        -0.00090600  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3575: real time      0.3586
    SETDIJ:  cpu time      0.7870: real time      0.7885
    TRIAL :  cpu time     33.2288: real time     33.3544
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0556: real time      0.0559
    --------------------------------------------
      LOOP:  cpu time     34.4303: real time     34.5588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8031067E-01  (-0.7390513E-01)
 number of electron       9.0000000 magnetization       0.0000087
 augmentation part       -0.0656285 magnetization       0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.68734627
  -exchange      EXHF   =        19.67265237
  -V(xc)+E(xc)   XCENC  =       -50.24574630
  PAW double counting   =      3202.56135464    -3141.95712547
  entropy T*S    EENTRO =         0.00167852
  eigenvalues    EBANDS =       -32.54424400
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.90176041 eV

  energy without entropy =       -7.90343893  energy(sigma->0) =       -7.90231992
  exchange ACFDT corr.  =        -0.00105685  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3566: real time      0.3576
    SETDIJ:  cpu time      0.7890: real time      0.7904
    TRIAL :  cpu time     33.2573: real time     33.3898
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0557: real time      0.0560
    --------------------------------------------
      LOOP:  cpu time     34.4601: real time     34.5953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6731571E-01  (-0.6022452E-01)
 number of electron       9.0000000 magnetization       0.0000112
 augmentation part       -0.0533880 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.75019000
  -exchange      EXHF   =        19.67800690
  -V(xc)+E(xc)   XCENC  =       -50.24042166
  PAW double counting   =      5917.62511949    -5857.02116417
  entropy T*S    EENTRO =         0.00139450
  eigenvalues    EBANDS =       -32.55878735
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.96907613 eV

  energy without entropy =       -7.97047062  energy(sigma->0) =       -7.96954096
  exchange ACFDT corr.  =        -0.00118157  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3557: real time      0.3567
    SETDIJ:  cpu time      0.7875: real time      0.7889
    TRIAL :  cpu time     33.1201: real time     33.2436
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0554: real time      0.0557
    --------------------------------------------
      LOOP:  cpu time     34.3202: real time     34.4463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5440003E-01  (-0.4638958E-01)
 number of electron       9.0000000 magnetization       0.0000119
 augmentation part       -0.0424954 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.84714264
  -exchange      EXHF   =        19.68135103
  -V(xc)+E(xc)   XCENC  =       -50.24014875
  PAW double counting   =      9898.53299432    -9837.93343981
  entropy T*S    EENTRO =         0.00114271
  eigenvalues    EBANDS =       -32.51516695
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02347616 eV

  energy without entropy =       -8.02461887  energy(sigma->0) =       -8.02385706
  exchange ACFDT corr.  =        -0.00129217  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3560: real time      0.3570
    SETDIJ:  cpu time      0.7903: real time      0.7920
    TRIAL :  cpu time     32.8159: real time     32.9361
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0549: real time      0.0552
    --------------------------------------------
      LOOP:  cpu time     34.0187: real time     34.1418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4130672E-01  (-0.3349144E-01)
 number of electron       9.0000000 magnetization       0.0000110
 augmentation part       -0.0326877 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.92535481
  -exchange      EXHF   =        19.68224093
  -V(xc)+E(xc)   XCENC  =       -50.24238146
  PAW double counting   =     15266.29030901   -15205.69677847
  entropy T*S    EENTRO =         0.00091771
  eigenvalues    EBANDS =       -32.47064293
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06478288 eV

  energy without entropy =       -8.06570060  energy(sigma->0) =       -8.06508879
  exchange ACFDT corr.  =        -0.00139424  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3561
    SETDIJ:  cpu time      0.7865: real time      0.7883
    TRIAL :  cpu time     32.8793: real time     33.0010
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0567: real time      0.0570
    --------------------------------------------
      LOOP:  cpu time     34.0790: real time     34.2038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2936228E-01  (-0.2255354E-01)
 number of electron       9.0000000 magnetization       0.0000090
 augmentation part       -0.0240495 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.96182787
  -exchange      EXHF   =        19.68156001
  -V(xc)+E(xc)   XCENC  =       -50.24476760
  PAW double counting   =     22022.97148651   -21962.38352796
  entropy T*S    EENTRO =         0.00071944
  eigenvalues    EBANDS =       -32.45466812
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.09414517 eV

  energy without entropy =       -8.09486461  energy(sigma->0) =       -8.09438498
  exchange ACFDT corr.  =        -0.00148737  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3556: real time      0.3566
    SETDIJ:  cpu time      0.7879: real time      0.7896
    TRIAL :  cpu time     32.9102: real time     33.0318
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0565: real time      0.0568
    --------------------------------------------
      LOOP:  cpu time     34.1118: real time     34.2364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1941733E-01  (-0.1390054E-01)
 number of electron       9.0000000 magnetization       0.0000067
 augmentation part       -0.0168802 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.96761445
  -exchange      EXHF   =        19.68064828
  -V(xc)+E(xc)   XCENC  =       -50.24607607
  PAW double counting   =     29881.78344392   -29821.19951935
  entropy T*S    EENTRO =         0.00054698
  eigenvalues    EBANDS =       -32.46184640
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.11356250 eV

  energy without entropy =       -8.11410948  energy(sigma->0) =       -8.11374483
  exchange ACFDT corr.  =        -0.00156976  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3557: real time      0.3567
    SETDIJ:  cpu time      0.7881: real time      0.7898
    TRIAL :  cpu time     33.0133: real time     33.1331
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0565: real time      0.0568
    --------------------------------------------
      LOOP:  cpu time     34.2150: real time     34.3379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1169326E-01  (-0.7671639E-02)
 number of electron       9.0000000 magnetization       0.0000044
 augmentation part       -0.0113810 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.96794772
  -exchange      EXHF   =        19.68030393
  -V(xc)+E(xc)   XCENC  =       -50.24635798
  PAW double counting   =     38148.29825812   -38087.71726202
  entropy T*S    EENTRO =         0.00039832
  eigenvalues    EBANDS =       -32.46947921
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.12525576 eV

  energy without entropy =       -8.12565408  energy(sigma->0) =       -8.12538853
  exchange ACFDT corr.  =        -0.00164109  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3555: real time      0.3565
    SETDIJ:  cpu time      0.7892: real time      0.7907
    TRIAL :  cpu time     32.8700: real time     32.9891
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0581: real time      0.0584
    --------------------------------------------
      LOOP:  cpu time     34.0742: real time     34.1962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6277583E-02  (-0.3753721E-02)
 number of electron       9.0000000 magnetization       0.0000022
 augmentation part       -0.0074875 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.97624461
  -exchange      EXHF   =        19.68047555
  -V(xc)+E(xc)   XCENC  =       -50.24632525
  PAW double counting   =     45906.69279561   -45846.11394857
  entropy T*S    EENTRO =         0.00027167
  eigenvalues    EBANDS =       -32.46536654
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13153334 eV

  energy without entropy =       -8.13180501  energy(sigma->0) =       -8.13162390
  exchange ACFDT corr.  =        -0.00170208  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3560: real time      0.3570
    SETDIJ:  cpu time      0.7908: real time      0.7923
    TRIAL :  cpu time     32.7619: real time     32.8814
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0631: real time      0.0634
    --------------------------------------------
      LOOP:  cpu time     33.9734: real time     34.0957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2966869E-02  (-0.1607557E-02)
 number of electron       9.0000000 magnetization       0.0000001
 augmentation part       -0.0049325 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.98963908
  -exchange      EXHF   =        19.68076964
  -V(xc)+E(xc)   XCENC  =       -50.24651908
  PAW double counting   =     52403.46633305   -52342.88940715
  entropy T*S    EENTRO =         0.00016589
  eigenvalues    EBANDS =       -32.45299139
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13450021 eV

  energy without entropy =       -8.13466610  energy(sigma->0) =       -8.13455551
  exchange ACFDT corr.  =        -0.00175358  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3556: real time      0.3566
    SETDIJ:  cpu time      0.7906: real time      0.7921
    TRIAL :  cpu time     32.8107: real time     32.9316
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0630: real time      0.0633
    --------------------------------------------
      LOOP:  cpu time     34.0214: real time     34.1451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1214223E-02  (-0.5935059E-03)
 number of electron       9.0000000 magnetization      -0.0000019
 augmentation part       -0.0033801 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.00050531
  -exchange      EXHF   =        19.68095376
  -V(xc)+E(xc)   XCENC  =       -50.24699667
  PAW double counting   =     57276.59238718   -57216.01714037
  entropy T*S    EENTRO =         0.00007946
  eigenvalues    EBANDS =       -32.44126105
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13571443 eV

  energy without entropy =       -8.13579389  energy(sigma->0) =       -8.13574092
  exchange ACFDT corr.  =        -0.00179620  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3555: real time      0.3565
    SETDIJ:  cpu time      0.7906: real time      0.7921
    TRIAL :  cpu time     32.7576: real time     32.8765
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0634: real time      0.0637
    --------------------------------------------
      LOOP:  cpu time     33.9685: real time     34.0904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4203374E-03  (-0.1933561E-03)
 number of electron       9.0000000 magnetization      -0.0000037
 augmentation part       -0.0025290 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.00558814
  -exchange      EXHF   =        19.68104503
  -V(xc)+E(xc)   XCENC  =       -50.24751910
  PAW double counting   =     60541.62177866   -60481.04781470
  entropy T*S    EENTRO =         0.00000996
  eigenvalues    EBANDS =       -32.43479812
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13613477 eV

  energy without entropy =       -8.13614473  energy(sigma->0) =       -8.13613809
  exchange ACFDT corr.  =        -0.00183076  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3553: real time      0.3563
    SETDIJ:  cpu time      0.7884: real time      0.7900
    TRIAL :  cpu time     32.9536: real time     33.0739
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0635: real time      0.0638
    --------------------------------------------
      LOOP:  cpu time     34.1625: real time     34.2856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1286734E-03  (-0.7092077E-04)
 number of electron       9.0000000 magnetization      -0.0000051
 augmentation part       -0.0021326 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.00679826
  -exchange      EXHF   =        19.68114141
  -V(xc)+E(xc)   XCENC  =       -50.24788427
  PAW double counting   =     62451.46776157   -62390.89455347
  entropy T*S    EENTRO =        -0.00004539
  eigenvalues    EBANDS =       -32.43262252
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13626344 eV

  energy without entropy =       -8.13621805  energy(sigma->0) =       -8.13624831
  exchange ACFDT corr.  =        -0.00185836  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3555: real time      0.3565
    SETDIJ:  cpu time      0.7884: real time      0.7899
    TRIAL :  cpu time     32.9504: real time     33.0714
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0634: real time      0.0637
    --------------------------------------------
      LOOP:  cpu time     34.1593: real time     34.2831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4885009E-04  (-0.4130762E-04)
 number of electron       9.0000000 magnetization      -0.0000063
 augmentation part       -0.0020086 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.00680726
  -exchange      EXHF   =        19.68127429
  -V(xc)+E(xc)   XCENC  =       -50.24807161
  PAW double counting   =     63385.73255955   -63325.15975850
  entropy T*S    EENTRO =        -0.00008919
  eigenvalues    EBANDS =       -32.43214551
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13631229 eV

  energy without entropy =       -8.13622311  energy(sigma->0) =       -8.13628257
  exchange ACFDT corr.  =        -0.00188023  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3547: real time      0.3556
    SETDIJ:  cpu time      0.7890: real time      0.7906
    TRIAL :  cpu time     32.8603: real time     32.9797
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0639: real time      0.0642
    --------------------------------------------
      LOOP:  cpu time     34.0694: real time     34.1917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3340679E-04  (-0.3236457E-04)
 number of electron       9.0000000 magnetization      -0.0000072
 augmentation part       -0.0020288 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.00689719
  -exchange      EXHF   =        19.68142519
  -V(xc)+E(xc)   XCENC  =       -50.24815159
  PAW double counting   =     63708.79181915   -63648.21917091
  entropy T*S    EENTRO =        -0.00012362
  eigenvalues    EBANDS =       -32.43196331
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13634570 eV

  energy without entropy =       -8.13622209  energy(sigma->0) =       -8.13630450
  exchange ACFDT corr.  =        -0.00189746  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3548: real time      0.3558
    SETDIJ:  cpu time      0.7890: real time      0.7906
    TRIAL :  cpu time     32.7466: real time     32.8660
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0622: real time      0.0624
    --------------------------------------------
      LOOP:  cpu time     33.9541: real time     34.0763

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2860273E-04  (-0.2497763E-04)
 number of electron       9.0000000 magnetization      -0.0000080
 augmentation part       -0.0021112 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.00722880
  -exchange      EXHF   =        19.68157078
  -V(xc)+E(xc)   XCENC  =       -50.24818781
  PAW double counting   =     63704.23667227   -63643.66402956
  entropy T*S    EENTRO =        -0.00015051
  eigenvalues    EBANDS =       -32.43172969
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13637430 eV

  energy without entropy =       -8.13622380  energy(sigma->0) =       -8.13632414
  exchange ACFDT corr.  =        -0.00191093  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3553: real time      0.3563
    SETDIJ:  cpu time      0.7893: real time      0.7909
    TRIAL :  cpu time     32.8161: real time     32.9365
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0622: real time      0.0625
    --------------------------------------------
      LOOP:  cpu time     34.0244: real time     34.1477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2274680E-04  (-0.1770134E-04)
 number of electron       9.0000000 magnetization      -0.0000085
 augmentation part       -0.0022104 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.00769477
  -exchange      EXHF   =        19.68170016
  -V(xc)+E(xc)   XCENC  =       -50.24821145
  PAW double counting   =     63556.82705174   -63496.25440569
  entropy T*S    EENTRO =        -0.00017138
  eigenvalues    EBANDS =       -32.43136867
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13639705 eV

  energy without entropy =       -8.13622567  energy(sigma->0) =       -8.13633992
  exchange ACFDT corr.  =        -0.00192140  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3554: real time      0.3564
    SETDIJ:  cpu time      0.7877: real time      0.7893
    TRIAL :  cpu time     32.7748: real time     32.8952
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0620: real time      0.0623
    --------------------------------------------
      LOOP:  cpu time     33.9814: real time     34.1047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1636267E-04  (-0.1170621E-04)
 number of electron       9.0000000 magnetization      -0.0000089
 augmentation part       -0.0023039 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.00820046
  -exchange      EXHF   =        19.68181103
  -V(xc)+E(xc)   XCENC  =       -50.24823043
  PAW double counting   =     63367.87123412   -63307.29858513
  entropy T*S    EENTRO =        -0.00018749
  eigenvalues    EBANDS =       -32.43095330
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13641341 eV

  energy without entropy =       -8.13622592  energy(sigma->0) =       -8.13635092
  exchange ACFDT corr.  =        -0.00192947  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3549: real time      0.3559
    SETDIJ:  cpu time      0.7893: real time      0.7909
    TRIAL :  cpu time     32.9280: real time     33.0473
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0614: real time      0.0617
    --------------------------------------------
      LOOP:  cpu time     34.1350: real time     34.2572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1095113E-04  (-0.7401767E-05)
 number of electron       9.0000000 magnetization      -0.0000092
 augmentation part       -0.0023833 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.00867381
  -exchange      EXHF   =        19.68190332
  -V(xc)+E(xc)   XCENC  =       -50.24824554
  PAW double counting   =     63186.90019766   -63126.32752984
  entropy T*S    EENTRO =        -0.00019987
  eigenvalues    EBANDS =       -32.43057080
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13642436 eV

  energy without entropy =       -8.13622450  energy(sigma->0) =       -8.13635774
  exchange ACFDT corr.  =        -0.00193566  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3548: real time      0.3558
    SETDIJ:  cpu time      0.7882: real time      0.7897
    TRIAL :  cpu time     32.6253: real time     32.7438
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     32.7344: real time     32.8554
    CHARGE:  cpu time      0.0535: real time      0.0537
    --------------------------------------------
      LOOP:  cpu time     66.5577: real time     66.8000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7053559E-05  (-0.4588233E-05)
 number of electron       9.0000000 magnetization      -0.0000094
 augmentation part       -0.0024468 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.00907462
  -exchange      EXHF   =        19.68204006
  -V(xc)+E(xc)   XCENC  =       -50.24825650
  PAW double counting   =     63032.96514215   -62972.39247447
  entropy T*S    EENTRO =        -0.00020932
  eigenvalues    EBANDS =       -32.43022903
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13643142 eV

  energy without entropy =       -8.13622210  energy(sigma->0) =       -8.13636164
  exchange ACFDT corr.  =        -0.00194038  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.8926


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2936       2 -70.9986       3 -71.2936
 
 
 
 E-fermi :   1.8114     XC(G=0):  -4.3937     alpha+bet : -7.1006

 Fermi energy:         1.8114156604

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7959      1.00000
      2      -9.7826      1.00000
      3      -6.4842      1.00000
      4      -2.3512      1.00000
      5       2.4076     -0.00011
      6       4.8787     -0.00000
      7       5.2308     -0.00000
      8       9.1312      0.00000
      9       9.4188      0.00000
     10      14.9830      0.00000
     11      14.9837      0.00000
     12      15.1102      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3274      1.00000
      2      -9.3102      1.00000
      3      -6.0058      1.00000
      4      -1.8845      1.00000
      5       2.8066     -0.00000
      6       5.2617     -0.00000
      7       5.6114     -0.00000
      8       9.3792      0.00000
      9       9.7492      0.00000
     10      10.4978      0.00000
     11      11.9036      0.00000
     12      12.5612      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.3274      1.00000
      2      -9.3102      1.00000
      3      -6.0058      1.00000
      4      -1.8845      1.00000
      5       2.8066     -0.00000
      6       5.2617     -0.00000
      7       5.6114     -0.00000
      8       9.3792      0.00000
      9       9.7492      0.00000
     10      10.4978      0.00000
     11      11.9036      0.00000
     12      12.5612      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.3274      1.00000
      2      -9.3102      1.00000
      3      -6.0058      1.00000
      4      -1.8845      1.00000
      5       2.8066     -0.00000
      6       5.2617     -0.00000
      7       5.6114     -0.00000
      8       9.3792      0.00000
      9       9.7492      0.00000
     10      10.4978      0.00000
     11      11.9036      0.00000
     12      12.5612      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9203      1.00000
      2      -7.8893      1.00000
      3      -4.5667      1.00000
      4      -0.4823      1.00000
      5       3.8760     -0.00000
      6       5.0798     -0.00000
      7       6.4917     -0.00000
      8       6.8342     -0.00000
      9       6.8878     -0.00000
     10       9.5788      0.00000
     11      10.6362      0.00000
     12      10.7310      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9203      1.00000
      2      -7.8893      1.00000
      3      -4.5667      1.00000
      4      -0.4823      1.00000
      5       3.8760     -0.00000
      6       5.0798     -0.00000
      7       6.4917     -0.00000
      8       6.8342     -0.00000
      9       6.8878     -0.00000
     10       9.5788      0.00000
     11      10.6362      0.00000
     12      10.7310      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9203      1.00000
      2      -7.8893      1.00000
      3      -4.5667      1.00000
      4      -0.4823      1.00000
      5       3.8760     -0.00000
      6       5.0798     -0.00000
      7       6.4917     -0.00000
      8       6.8342     -0.00000
      9       6.8878     -0.00000
     10       9.5788      0.00000
     11      10.6362      0.00000
     12      10.7310      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5677      1.00000
      2      -5.5137      1.00000
      3      -2.2162      1.00000
      4      -0.0159      1.00000
      5       1.8528      0.33117
      6       2.2627     -0.00331
      7       5.2507     -0.00000
      8       6.0694     -0.00000
      9       8.3724      0.00000
     10       8.6577      0.00000
     11       9.6058      0.00000
     12      10.5931      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5677      1.00000
      2      -5.5137      1.00000
      3      -2.2162      1.00000
      4      -0.0159      1.00000
      5       1.8528      0.33117
      6       2.2627     -0.00331
      7       5.2507     -0.00000
      8       6.0695     -0.00000
      9       8.3732      0.00000
     10       8.6619      0.00000
     11       9.6058      0.00000
     12      10.0725      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5677      1.00000
      2      -5.5137      1.00000
      3      -2.2162      1.00000
      4      -0.0159      1.00000
      5       1.8528      0.33118
      6       2.2627     -0.00331
      7       5.2507     -0.00000
      8       6.0694     -0.00000
      9       8.3724      0.00000
     10       8.6579      0.00000
     11       9.6058      0.00000
     12      10.5409      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2716      1.00000
      2      -4.2569      1.00000
      3      -2.5267      1.00000
      4      -1.8199      1.00000
      5       1.0856      1.00000
      6       1.4653      1.01724
      7       5.0156     -0.00000
      8       5.0454     -0.00000
      9       8.7219      0.00000
     10       8.8012      0.00000
     11       9.2253      0.00000
     12      10.8829      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2716      1.00000
      2      -4.2569      1.00000
      3      -2.5267      1.00000
      4      -1.8199      1.00000
      5       1.0856      1.00000
      6       1.4653      1.01724
      7       5.0156     -0.00000
      8       5.0454     -0.00000
      9       8.7219      0.00000
     10       8.8012      0.00000
     11       9.2253      0.00000
     12      10.8829      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2716      1.00000
      2      -4.2569      1.00000
      3      -2.5267      1.00000
      4      -1.8199      1.00000
      5       1.0856      1.00000
      6       1.4653      1.01724
      7       5.0156     -0.00000
      8       5.0454     -0.00000
      9       8.7219      0.00000
     10       8.8012      0.00000
     11       9.2253      0.00000
     12      10.8829      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3897      1.00000
      2      -8.3634      1.00000
      3      -5.0461      1.00000
      4      -0.9478      1.00000
      5       3.5832     -0.00000
      6       5.9770     -0.00000
      7       6.3415     -0.00000
      8       7.8982      0.00000
      9       8.0600      0.00000
     10       9.3218      0.00000
     11       9.8760      0.00000
     12      10.3132      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3897      1.00000
      2      -8.3634      1.00000
      3      -5.0461      1.00000
      4      -0.9478      1.00000
      5       3.5832     -0.00000
      6       5.9770     -0.00000
      7       6.3415     -0.00000
      8       7.8982      0.00000
      9       8.0600      0.00000
     10       9.3218      0.00000
     11       9.8760      0.00000
     12      10.3132      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3897      1.00000
      2      -8.3634      1.00000
      3      -5.0461      1.00000
      4      -0.9478      1.00000
      5       3.5832     -0.00000
      6       5.9770     -0.00000
      7       6.3415     -0.00000
      8       7.8982      0.00000
      9       8.0600      0.00000
     10       9.3218      0.00000
     11       9.8760      0.00000
     12      10.3132      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.5113      1.00000
      2      -6.4634      1.00000
      3      -3.1292      1.00000
      4       0.8545      1.00000
      5       2.8000     -0.00000
      6       4.6500     -0.00000
      7       5.2785     -0.00000
      8       6.2555     -0.00000
      9       7.4449      0.00000
     10       7.8228      0.00000
     11       8.0352      0.00000
     12       8.4101      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.5113      1.00000
      2      -6.4634      1.00000
      3      -3.1292      1.00000
      4       0.8545      1.00000
      5       2.8000     -0.00000
      6       4.6500     -0.00000
      7       5.2785     -0.00000
      8       6.2555     -0.00000
      9       7.4449      0.00000
     10       7.8228      0.00000
     11       8.0352      0.00000
     12       8.4101      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.5113      1.00000
      2      -6.4634      1.00000
      3      -3.1292      1.00000
      4       0.8545      1.00000
      5       2.8000     -0.00000
      6       4.6500     -0.00000
      7       5.2785     -0.00000
      8       6.2555     -0.00000
      9       7.4450      0.00000
     10       7.8228      0.00000
     11       8.0352      0.00000
     12       8.4101      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.5113      1.00000
      2      -6.4634      1.00000
      3      -3.1292      1.00000
      4       0.8545      1.00000
      5       2.8000     -0.00000
      6       4.6500     -0.00000
      7       5.2785     -0.00000
      8       6.2555     -0.00000
      9       7.4449      0.00000
     10       7.8228      0.00000
     11       8.0352      0.00000
     12       8.4101      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.5113      1.00000
      2      -6.4634      1.00000
      3      -3.1292      1.00000
      4       0.8545      1.00000
      5       2.8000     -0.00000
      6       4.6500     -0.00000
      7       5.2785     -0.00000
      8       6.2555     -0.00000
      9       7.4449      0.00000
     10       7.8228      0.00000
     11       8.0352      0.00000
     12       8.4101      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.5113      1.00000
      2      -6.4634      1.00000
      3      -3.1292      1.00000
      4       0.8545      1.00000
      5       2.8000     -0.00000
      6       4.6500     -0.00000
      7       5.2785     -0.00000
      8       6.2555     -0.00000
      9       7.4449      0.00000
     10       7.8228      0.00000
     11       8.0352      0.00000
     12       8.4101      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6835      1.00000
      2      -3.6241      1.00000
      3      -1.9705      1.00000
      4      -0.3837      1.00000
      5       0.5046      1.00000
      6       3.2991     -0.00000
      7       3.8763     -0.00000
      8       5.3910     -0.00000
      9       6.8473     -0.00000
     10       7.4210     -0.00000
     11       8.0847      0.00000
     12       9.9349      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6835      1.00000
      2      -3.6241      1.00000
      3      -1.9705      1.00000
      4      -0.3837      1.00000
      5       0.5046      1.00000
      6       3.2991     -0.00000
      7       3.8763     -0.00000
      8       5.3910     -0.00000
      9       6.8473     -0.00000
     10       7.4210     -0.00000
     11       8.0847      0.00000
     12       9.9349      0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.6835      1.00000
      2      -3.6241      1.00000
      3      -1.9705      1.00000
      4      -0.3837      1.00000
      5       0.5046      1.00000
      6       3.2991     -0.00000
      7       3.8763     -0.00000
      8       5.3910     -0.00000
      9       6.8473     -0.00000
     10       7.4210     -0.00000
     11       8.0847      0.00000
     12       9.9349      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6835      1.00000
      2      -3.6241      1.00000
      3      -1.9705      1.00000
      4      -0.3837      1.00000
      5       0.5046      1.00000
      6       3.2991     -0.00000
      7       3.8763     -0.00000
      8       5.3910     -0.00000
      9       6.8473     -0.00000
     10       7.4210     -0.00000
     11       8.0847      0.00000
     12       9.9349      0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6835      1.00000
      2      -3.6241      1.00000
      3      -1.9705      1.00000
      4      -0.3837      1.00000
      5       0.5046      1.00000
      6       3.2991     -0.00000
      7       3.8763     -0.00000
      8       5.3910     -0.00000
      9       6.8473     -0.00000
     10       7.4210     -0.00000
     11       8.0847      0.00000
     12       9.9349      0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.6835      1.00000
      2      -3.6241      1.00000
      3      -1.9705      1.00000
      4      -0.3837      1.00000
      5       0.5046      1.00000
      6       3.2991     -0.00000
      7       3.8763     -0.00000
      8       5.3910     -0.00000
      9       6.8473     -0.00000
     10       7.4210     -0.00000
     11       8.0847      0.00000
     12       9.9349      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1601      1.00000
      2      -4.0858      1.00000
      3      -0.8397      1.00000
      4       1.1517      1.00002
      5       1.4877      1.02232
      6       2.9574     -0.00000
      7       3.5151     -0.00000
      8       3.8631     -0.00000
      9       6.4856     -0.00000
     10       6.8310     -0.00000
     11       7.3516     -0.00000
     12       9.6863      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1601      1.00000
      2      -4.0858      1.00000
      3      -0.8397      1.00000
      4       1.1517      1.00002
      5       1.4877      1.02232
      6       2.9574     -0.00000
      7       3.5151     -0.00000
      8       3.8631     -0.00000
      9       6.4856     -0.00000
     10       6.8310     -0.00000
     11       7.3516     -0.00000
     12       9.6863      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1601      1.00000
      2      -4.0858      1.00000
      3      -0.8397      1.00000
      4       1.1517      1.00002
      5       1.4877      1.02232
      6       2.9574     -0.00000
      7       3.5151     -0.00000
      8       3.8631     -0.00000
      9       6.4856     -0.00000
     10       6.8310     -0.00000
     11       7.3516     -0.00000
     12       9.6863      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.8852      1.00000
      2      -2.8752      1.00000
      3      -1.1647      1.00000
      4      -0.4015      1.00000
      5       0.7051      1.00000
      6       2.1216     -0.02552
      7       3.0916     -0.00000
      8       3.4881     -0.00000
      9       6.0517     -0.00000
     10       6.3485     -0.00000
     11       6.5522     -0.00000
     12       9.1795      0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.8852      1.00000
      2      -2.8752      1.00000
      3      -1.1647      1.00000
      4      -0.4015      1.00000
      5       0.7051      1.00000
      6       2.1216     -0.02552
      7       3.0916     -0.00000
      8       3.4881     -0.00000
      9       6.0517     -0.00000
     10       6.3485     -0.00000
     11       6.5522     -0.00000
     12       9.1795      0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.8852      1.00000
      2      -2.8752      1.00000
      3      -1.1647      1.00000
      4      -0.4015      1.00000
      5       0.7051      1.00000
      6       2.1216     -0.02552
      7       3.0916     -0.00000
      8       3.4881     -0.00000
      9       6.0517     -0.00000
     10       6.3485     -0.00000
     11       6.5522     -0.00000
     12       9.1795      0.00000
 Fermi energy:         1.8114156604

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7959      1.00000
      2      -9.7826      1.00000
      3      -6.4842      1.00000
      4      -2.3513      1.00000
      5       2.4076     -0.00011
      6       4.8787     -0.00000
      7       5.2308     -0.00000
      8       9.1312      0.00000
      9       9.4188      0.00000
     10      14.9830      0.00000
     11      14.9844      0.00000
     12      15.1102      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3274      1.00000
      2      -9.3102      1.00000
      3      -6.0058      1.00000
      4      -1.8846      1.00000
      5       2.8066     -0.00000
      6       5.2617     -0.00000
      7       5.6114     -0.00000
      8       9.3792      0.00000
      9       9.7492      0.00000
     10      10.4978      0.00000
     11      11.9036      0.00000
     12      12.5612      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.3274      1.00000
      2      -9.3102      1.00000
      3      -6.0058      1.00000
      4      -1.8846      1.00000
      5       2.8066     -0.00000
      6       5.2617     -0.00000
      7       5.6114     -0.00000
      8       9.3792      0.00000
      9       9.7492      0.00000
     10      10.4978      0.00000
     11      11.9036      0.00000
     12      12.5612      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.3274      1.00000
      2      -9.3102      1.00000
      3      -6.0058      1.00000
      4      -1.8846      1.00000
      5       2.8066     -0.00000
      6       5.2617     -0.00000
      7       5.6114     -0.00000
      8       9.3792      0.00000
      9       9.7492      0.00000
     10      10.4978      0.00000
     11      11.9036      0.00000
     12      12.5612      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9203      1.00000
      2      -7.8893      1.00000
      3      -4.5667      1.00000
      4      -0.4823      1.00000
      5       3.8760     -0.00000
      6       5.0798     -0.00000
      7       6.4917     -0.00000
      8       6.8342     -0.00000
      9       6.8878     -0.00000
     10       9.5788      0.00000
     11      10.6362      0.00000
     12      10.7310      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9203      1.00000
      2      -7.8893      1.00000
      3      -4.5667      1.00000
      4      -0.4823      1.00000
      5       3.8760     -0.00000
      6       5.0798     -0.00000
      7       6.4917     -0.00000
      8       6.8342     -0.00000
      9       6.8878     -0.00000
     10       9.5788      0.00000
     11      10.6362      0.00000
     12      10.7310      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9203      1.00000
      2      -7.8893      1.00000
      3      -4.5667      1.00000
      4      -0.4823      1.00000
      5       3.8760     -0.00000
      6       5.0798     -0.00000
      7       6.4917     -0.00000
      8       6.8342     -0.00000
      9       6.8878     -0.00000
     10       9.5788      0.00000
     11      10.6362      0.00000
     12      10.7310      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5677      1.00000
      2      -5.5137      1.00000
      3      -2.2162      1.00000
      4      -0.0159      1.00000
      5       1.8528      0.33127
      6       2.2627     -0.00331
      7       5.2507     -0.00000
      8       6.0703     -0.00000
      9       8.3723      0.00000
     10       8.5939      0.00000
     11       8.8974      0.00000
     12       9.6058      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5677      1.00000
      2      -5.5137      1.00000
      3      -2.2162      1.00000
      4      -0.0159      1.00000
      5       1.8528      0.33128
      6       2.2627     -0.00331
      7       5.2507     -0.00000
      8       6.0703     -0.00000
      9       8.3723      0.00000
     10       8.5939      0.00000
     11       8.8974      0.00000
     12       9.6058      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5677      1.00000
      2      -5.5137      1.00000
      3      -2.2162      1.00000
      4      -0.0159      1.00000
      5       1.8528      0.33127
      6       2.2627     -0.00331
      7       5.2507     -0.00000
      8       6.0703     -0.00000
      9       8.3723      0.00000
     10       8.5939      0.00000
     11       8.8974      0.00000
     12       9.6058      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2716      1.00000
      2      -4.2569      1.00000
      3      -2.5267      1.00000
      4      -1.8199      1.00000
      5       1.0856      1.00000
      6       1.4653      1.01724
      7       5.0156     -0.00000
      8       5.0454     -0.00000
      9       8.7219      0.00000
     10       8.8012      0.00000
     11       9.2253      0.00000
     12      10.8829      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2716      1.00000
      2      -4.2569      1.00000
      3      -2.5267      1.00000
      4      -1.8199      1.00000
      5       1.0856      1.00000
      6       1.4653      1.01724
      7       5.0156     -0.00000
      8       5.0454     -0.00000
      9       8.7219      0.00000
     10       8.8012      0.00000
     11       9.2253      0.00000
     12      10.8829      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2716      1.00000
      2      -4.2569      1.00000
      3      -2.5267      1.00000
      4      -1.8199      1.00000
      5       1.0856      1.00000
      6       1.4653      1.01724
      7       5.0156     -0.00000
      8       5.0454     -0.00000
      9       8.7219      0.00000
     10       8.8012      0.00000
     11       9.2253      0.00000
     12      10.8829      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3897      1.00000
      2      -8.3635      1.00000
      3      -5.0461      1.00000
      4      -0.9479      1.00000
      5       3.5832     -0.00000
      6       5.9770     -0.00000
      7       6.3415     -0.00000
      8       7.8982      0.00000
      9       8.0600      0.00000
     10       9.3218      0.00000
     11       9.8760      0.00000
     12      10.3132      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3897      1.00000
      2      -8.3635      1.00000
      3      -5.0461      1.00000
      4      -0.9479      1.00000
      5       3.5832     -0.00000
      6       5.9770     -0.00000
      7       6.3415     -0.00000
      8       7.8982      0.00000
      9       8.0600      0.00000
     10       9.3218      0.00000
     11       9.8760      0.00000
     12      10.3132      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3897      1.00000
      2      -8.3635      1.00000
      3      -5.0461      1.00000
      4      -0.9479      1.00000
      5       3.5832     -0.00000
      6       5.9770     -0.00000
      7       6.3415     -0.00000
      8       7.8982      0.00000
      9       8.0600      0.00000
     10       9.3218      0.00000
     11       9.8760      0.00000
     12      10.3132      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.5113      1.00000
      2      -6.4634      1.00000
      3      -3.1292      1.00000
      4       0.8545      1.00000
      5       2.8000     -0.00000
      6       4.6500     -0.00000
      7       5.2785     -0.00000
      8       6.2555     -0.00000
      9       7.4449      0.00000
     10       7.8228      0.00000
     11       8.0352      0.00000
     12       8.4101      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.5113      1.00000
      2      -6.4634      1.00000
      3      -3.1292      1.00000
      4       0.8545      1.00000
      5       2.8000     -0.00000
      6       4.6500     -0.00000
      7       5.2785     -0.00000
      8       6.2555     -0.00000
      9       7.4449      0.00000
     10       7.8228      0.00000
     11       8.0352      0.00000
     12       8.4101      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.5113      1.00000
      2      -6.4634      1.00000
      3      -3.1292      1.00000
      4       0.8545      1.00000
      5       2.8000     -0.00000
      6       4.6500     -0.00000
      7       5.2785     -0.00000
      8       6.2555     -0.00000
      9       7.4449      0.00000
     10       7.8228      0.00000
     11       8.0352      0.00000
     12       8.4101      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.5113      1.00000
      2      -6.4634      1.00000
      3      -3.1292      1.00000
      4       0.8545      1.00000
      5       2.8000     -0.00000
      6       4.6500     -0.00000
      7       5.2785     -0.00000
      8       6.2555     -0.00000
      9       7.4449      0.00000
     10       7.8228      0.00000
     11       8.0352      0.00000
     12       8.4101      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.5113      1.00000
      2      -6.4634      1.00000
      3      -3.1292      1.00000
      4       0.8545      1.00000
      5       2.8000     -0.00000
      6       4.6500     -0.00000
      7       5.2785     -0.00000
      8       6.2555     -0.00000
      9       7.4449      0.00000
     10       7.8228      0.00000
     11       8.0352      0.00000
     12       8.4101      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.5113      1.00000
      2      -6.4634      1.00000
      3      -3.1292      1.00000
      4       0.8545      1.00000
      5       2.8000     -0.00000
      6       4.6500     -0.00000
      7       5.2785     -0.00000
      8       6.2555     -0.00000
      9       7.4449      0.00000
     10       7.8228      0.00000
     11       8.0352      0.00000
     12       8.4101      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6835      1.00000
      2      -3.6241      1.00000
      3      -1.9705      1.00000
      4      -0.3837      1.00000
      5       0.5045      1.00000
      6       3.2991     -0.00000
      7       3.8763     -0.00000
      8       5.3910     -0.00000
      9       6.8473     -0.00000
     10       7.4210     -0.00000
     11       8.0847      0.00000
     12       9.9350      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6835      1.00000
      2      -3.6241      1.00000
      3      -1.9705      1.00000
      4      -0.3837      1.00000
      5       0.5045      1.00000
      6       3.2991     -0.00000
      7       3.8763     -0.00000
      8       5.3910     -0.00000
      9       6.8473     -0.00000
     10       7.4210     -0.00000
     11       8.0847      0.00000
     12       9.9350      0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.6835      1.00000
      2      -3.6241      1.00000
      3      -1.9705      1.00000
      4      -0.3837      1.00000
      5       0.5045      1.00000
      6       3.2991     -0.00000
      7       3.8763     -0.00000
      8       5.3910     -0.00000
      9       6.8473     -0.00000
     10       7.4210     -0.00000
     11       8.0847      0.00000
     12       9.9350      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6835      1.00000
      2      -3.6241      1.00000
      3      -1.9705      1.00000
      4      -0.3837      1.00000
      5       0.5045      1.00000
      6       3.2991     -0.00000
      7       3.8763     -0.00000
      8       5.3910     -0.00000
      9       6.8473     -0.00000
     10       7.4210     -0.00000
     11       8.0847      0.00000
     12       9.9350      0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6835      1.00000
      2      -3.6241      1.00000
      3      -1.9705      1.00000
      4      -0.3837      1.00000
      5       0.5045      1.00000
      6       3.2991     -0.00000
      7       3.8763     -0.00000
      8       5.3910     -0.00000
      9       6.8473     -0.00000
     10       7.4210     -0.00000
     11       8.0847      0.00000
     12       9.9350      0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.6835      1.00000
      2      -3.6241      1.00000
      3      -1.9705      1.00000
      4      -0.3837      1.00000
      5       0.5045      1.00000
      6       3.2991     -0.00000
      7       3.8763     -0.00000
      8       5.3910     -0.00000
      9       6.8473     -0.00000
     10       7.4210     -0.00000
     11       8.0847      0.00000
     12       9.9350      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1601      1.00000
      2      -4.0859      1.00000
      3      -0.8397      1.00000
      4       1.1518      1.00002
      5       1.4877      1.02232
      6       2.9574     -0.00000
      7       3.5151     -0.00000
      8       3.8631     -0.00000
      9       6.4856     -0.00000
     10       6.8310     -0.00000
     11       7.3516     -0.00000
     12       9.6863      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1601      1.00000
      2      -4.0859      1.00000
      3      -0.8397      1.00000
      4       1.1518      1.00002
      5       1.4877      1.02232
      6       2.9574     -0.00000
      7       3.5151     -0.00000
      8       3.8631     -0.00000
      9       6.4856     -0.00000
     10       6.8310     -0.00000
     11       7.3516     -0.00000
     12       9.6863      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1601      1.00000
      2      -4.0859      1.00000
      3      -0.8397      1.00000
      4       1.1518      1.00002
      5       1.4877      1.02232
      6       2.9574     -0.00000
      7       3.5151     -0.00000
      8       3.8631     -0.00000
      9       6.4856     -0.00000
     10       6.8310     -0.00000
     11       7.3516     -0.00000
     12       9.6863      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.8852      1.00000
      2      -2.8752      1.00000
      3      -1.1647      1.00000
      4      -0.4016      1.00000
      5       0.7051      1.00000
      6       2.1216     -0.02552
      7       3.0916     -0.00000
      8       3.4880     -0.00000
      9       6.0517     -0.00000
     10       6.3485     -0.00000
     11       6.5522     -0.00000
     12       9.1795      0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.8852      1.00000
      2      -2.8752      1.00000
      3      -1.1647      1.00000
      4      -0.4016      1.00000
      5       0.7051      1.00000
      6       2.1216     -0.02552
      7       3.0916     -0.00000
      8       3.4880     -0.00000
      9       6.0517     -0.00000
     10       6.3485     -0.00000
     11       6.5522     -0.00000
     12       9.1795      0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.8852      1.00000
      2      -2.8752      1.00000
      3      -1.1647      1.00000
      4      -0.4016      1.00000
      5       0.7051      1.00000
      6       2.1216     -0.02552
      7       3.0916     -0.00000
      8       3.4880     -0.00000
      9       6.0517     -0.00000
     10       6.3485     -0.00000
     11       6.5522     -0.00000
     12       9.1795      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
  8.114  13.854  -0.000  -0.003   0.000  -0.000  -0.008   0.000
 13.854  23.646  -0.000  -0.004   0.000  -0.000  -0.013  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.003  -0.004  -0.000   1.879   0.000  -0.000   5.473   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.471
 -0.000  -0.000   5.471  -0.000   0.000  15.797   0.000   0.000
 -0.008  -0.013  -0.000   5.473   0.000   0.000  15.802   0.000
  0.000  -0.000   0.000   0.000   5.471   0.000   0.000  15.797
 pseudopotential strength for first ion, spin component:           2
  8.114  13.854  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 13.854  23.646  -0.000  -0.004  -0.000  -0.000  -0.013  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.003  -0.004  -0.000   1.879   0.000  -0.000   5.473   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.471
 -0.000  -0.000   5.471  -0.000   0.000  15.797  -0.000   0.000
 -0.008  -0.013  -0.000   5.473   0.000  -0.000  15.802   0.000
 -0.000  -0.000   0.000   0.000   5.471   0.000   0.000  15.797
 total augmentation occupancy for first ion, spin component:           1
116.779 -62.377   0.000  -0.127  -0.000  -0.000  -0.018  -0.000
-62.377  33.319  -0.000   0.057   0.000   0.000   0.011   0.000
  0.000  -0.000   2.060   0.000  -0.000  -0.320  -0.000   0.000
 -0.127   0.057   0.000   1.766   0.000  -0.000  -0.271  -0.000
 -0.000   0.000  -0.000   0.000   2.060   0.000  -0.000  -0.320
 -0.000   0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
 -0.018   0.011  -0.000  -0.271  -0.000   0.000   0.042  -0.000
 -0.000   0.000   0.000  -0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0007: real time      0.0007
    FORHF :  cpu time     18.6191: real time     18.6881
    FORNL :  cpu time      0.1432: real time      0.1442
    FORCOR:  cpu time      1.1445: real time      1.1473
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.266E-05 0.340E-05 0.121E+03   -.903E-13 -.535E-13 -.119E+03   -.277E-05 -.298E-05 -.120E+01
   -.480E-06 -.608E-07 0.902E-06   0.134E-12 0.812E-13 0.142E-13   0.357E-07 0.527E-07 -.517E-06
   -.167E-06 -.349E-05 -.121E+03   -.410E-13 -.283E-13 0.119E+03   -.688E-08 0.305E-05 0.120E+01
 -----------------------------------------------------------------------------------------------
   0.262E-05 0.110E-06 0.486E-04   0.258E-14 -.536E-15 0.142E-13   -.274E-05 0.119E-06 -.169E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000      0.000000      0.124789
      2.85746      1.64976      2.33311         0.000000      0.000000     -0.000023
      0.00000      0.00000      4.66621        -0.000000     -0.000001     -0.124766
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000032


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.13643142 eV

  energy  without entropy=       -8.13622210  energy(sigma->0) =       -8.13636164
 


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


    POTLOK:  cpu time      1.1429: real time      1.1458


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.751E-03   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      0.5720: real time      0.6498
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0159: real time      0.0159
    POTLOK:  cpu time      1.1457: real time      1.1481
    EDDIAG:  cpu time     32.8692: real time     32.9934
    CHARGE:  cpu time      0.0521: real time      0.0524
 writing wavefunctions
     LOOP+:  cpu time    875.0045: real time    878.3329


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


    POTLOK:  cpu time      0.3548: real time      0.3558
    SETDIJ:  cpu time      0.7883: real time      0.7896
    TRIAL :  cpu time     28.0570: real time     28.1597
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0525: real time      0.0528
    --------------------------------------------
      LOOP:  cpu time     29.2545: real time     29.4482

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2511010E-04  (-0.4247927E-03)
 number of electron       9.0000000 magnetization      -0.0000101
 augmentation part       -0.0024491 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.79054511
  -Hartree energ DENC   =      -328.46352961
  -exchange      EXHF   =        19.68673869
  -V(xc)+E(xc)   XCENC  =       -50.24687473
  PAW double counting   =     62945.37292794   -62884.80083614
  entropy T*S    EENTRO =        -0.00035954
  eigenvalues    EBANDS =       -32.70092524
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13639925 eV

  energy without entropy =       -8.13603971  energy(sigma->0) =       -8.13627941
  exchange ACFDT corr.  =        -0.00199865  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3546: real time      0.3556
    SETDIJ:  cpu time      0.7914: real time      0.7928
    TRIAL :  cpu time     27.8852: real time     27.9963
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0523: real time      0.0526
    --------------------------------------------
      LOOP:  cpu time     29.0849: real time     29.1989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3131831E-03  (-0.2534029E-03)
 number of electron       9.0000000 magnetization      -0.0000101
 augmentation part       -0.0024534 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.79054511
  -Hartree energ DENC   =      -328.56436891
  -exchange      EXHF   =        19.68779467
  -V(xc)+E(xc)   XCENC  =       -50.24652613
  PAW double counting   =     62937.15694459   -62876.58487951
  entropy T*S    EENTRO =        -0.00037646
  eigenvalues    EBANDS =       -32.60175894
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13671244 eV

  energy without entropy =       -8.13633598  energy(sigma->0) =       -8.13658695
  exchange ACFDT corr.  =        -0.00199888  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3539: real time      0.3551
    SETDIJ:  cpu time      0.7880: real time      0.7896
    TRIAL :  cpu time     27.8153: real time     27.9195
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0529: real time      0.0531
    --------------------------------------------
      LOOP:  cpu time     29.0115: real time     29.1188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1832736E-03  (-0.1443436E-03)
 number of electron       9.0000000 magnetization      -0.0000102
 augmentation part       -0.0024589 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.79054511
  -Hartree energ DENC   =      -328.66764643
  -exchange      EXHF   =        19.68895588
  -V(xc)+E(xc)   XCENC  =       -50.24613671
  PAW double counting   =     62923.32892663   -62862.75684426
  entropy T*S    EENTRO =        -0.00038229
  eigenvalues    EBANDS =       -32.50021570
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13689571 eV

  energy without entropy =       -8.13651342  energy(sigma->0) =       -8.13676828
  exchange ACFDT corr.  =        -0.00201316  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3542: real time      0.3552
    SETDIJ:  cpu time      0.7892: real time      0.7906
    TRIAL :  cpu time     28.0403: real time     28.1453
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0531: real time      0.0533
    --------------------------------------------
      LOOP:  cpu time     29.2382: real time     29.3459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1044223E-03  (-0.6393240E-04)
 number of electron       9.0000000 magnetization      -0.0000103
 augmentation part       -0.0024652 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.79054511
  -Hartree energ DENC   =      -328.72401354
  -exchange      EXHF   =        19.68971639
  -V(xc)+E(xc)   XCENC  =       -50.24587941
  PAW double counting   =     62905.84507241   -62845.27295297
  entropy T*S    EENTRO =        -0.00037733
  eigenvalues    EBANDS =       -32.44500205
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13700013 eV

  energy without entropy =       -8.13662280  energy(sigma->0) =       -8.13687436
  exchange ACFDT corr.  =        -0.00201547  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3548: real time      0.3558
    SETDIJ:  cpu time      0.7896: real time      0.7909
    TRIAL :  cpu time     28.0982: real time     28.2080
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0522: real time      0.0524
    --------------------------------------------
      LOOP:  cpu time     29.2962: real time     29.4087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4522155E-04  (-0.3857859E-04)
 number of electron       9.0000000 magnetization      -0.0000104
 augmentation part       -0.0024719 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.79054511
  -Hartree energ DENC   =      -328.73192865
  -exchange      EXHF   =        19.68999763
  -V(xc)+E(xc)   XCENC  =       -50.24578134
  PAW double counting   =     62886.73737690   -62826.16527086
  entropy T*S    EENTRO =        -0.00036713
  eigenvalues    EBANDS =       -32.43750304
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13704536 eV

  energy without entropy =       -8.13667823  energy(sigma->0) =       -8.13692298
  exchange ACFDT corr.  =        -0.00201328  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3548: real time      0.3561
    SETDIJ:  cpu time      0.7865: real time      0.7882
    TRIAL :  cpu time     28.1145: real time     28.2230
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0528: real time      0.0531
    --------------------------------------------
      LOOP:  cpu time     29.3101: real time     29.4218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3160755E-04  (-0.2566294E-04)
 number of electron       9.0000000 magnetization      -0.0000105
 augmentation part       -0.0024785 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.79054511
  -Hartree energ DENC   =      -328.71315687
  -exchange      EXHF   =        19.68996017
  -V(xc)+E(xc)   XCENC  =       -50.24579241
  PAW double counting   =     62867.50564492   -62806.93350233
  entropy T*S    EENTRO =        -0.00035751
  eigenvalues    EBANDS =       -32.45630465
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13707696 eV

  energy without entropy =       -8.13671945  energy(sigma->0) =       -8.13695779
  exchange ACFDT corr.  =        -0.00200893  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3560
    SETDIJ:  cpu time      0.7874: real time      0.7888
    TRIAL :  cpu time     28.0160: real time     28.1195
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0522: real time      0.0525
    --------------------------------------------
      LOOP:  cpu time     29.2120: real time     29.3181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1916759E-04  (-0.1295594E-04)
 number of electron       9.0000000 magnetization      -0.0000105
 augmentation part       -0.0024852 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.79054511
  -Hartree energ DENC   =      -328.69061932
  -exchange      EXHF   =        19.68981429
  -V(xc)+E(xc)   XCENC  =       -50.24584041
  PAW double counting   =     62849.52180703   -62788.94965053
  entropy T*S    EENTRO =        -0.00035152
  eigenvalues    EBANDS =       -32.47869101
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13709613 eV

  energy without entropy =       -8.13674461  energy(sigma->0) =       -8.13697896
  exchange ACFDT corr.  =        -0.00200485  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3534: real time      0.3544
    SETDIJ:  cpu time      0.7881: real time      0.7895
    TRIAL :  cpu time     28.0710: real time     28.1758
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0524: real time      0.0527
    --------------------------------------------
      LOOP:  cpu time     29.2664: real time     29.3738

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1070153E-04  (-0.9778545E-05)
 number of electron       9.0000000 magnetization      -0.0000106
 augmentation part       -0.0024921 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.79054511
  -Hartree energ DENC   =      -328.67711518
  -exchange      EXHF   =        19.68969812
  -V(xc)+E(xc)   XCENC  =       -50.24587960
  PAW double counting   =     62832.53680623   -62771.96466546
  entropy T*S    EENTRO =        -0.00034915
  eigenvalues    EBANDS =       -32.49204076
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13710683 eV

  energy without entropy =       -8.13675768  energy(sigma->0) =       -8.13699045
  exchange ACFDT corr.  =        -0.00200231  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3536: real time      0.3546
    SETDIJ:  cpu time      0.7867: real time      0.7880
    TRIAL :  cpu time     28.1551: real time     28.2600
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     27.7506: real time     27.8533
    CHARGE:  cpu time      0.0524: real time      0.0526
    --------------------------------------------
      LOOP:  cpu time     57.0998: real time     57.3101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8137075E-05  (-0.6336249E-05)
 number of electron       9.0000000 magnetization      -0.0000106
 augmentation part       -0.0024993 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.79054511
  -Hartree energ DENC   =      -328.67441957
  -exchange      EXHF   =        19.68966092
  -V(xc)+E(xc)   XCENC  =       -50.24589626
  PAW double counting   =     62816.19169407   -62755.61954498
  entropy T*S    EENTRO =        -0.00034883
  eigenvalues    EBANDS =       -32.49469310
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13711497 eV

  energy without entropy =       -8.13676614  energy(sigma->0) =       -8.13699869
  exchange ACFDT corr.  =        -0.00200129  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8032


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2969       2 -71.0047       3 -71.2921
 
 
 
 E-fermi :   1.8093     XC(G=0):  -4.3926     alpha+bet : -7.1006

 Fermi energy:         1.8092690690

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8105      1.00000
      2      -9.7894      1.00000
      3      -6.4815      1.00000
      4      -2.3517      1.00000
      5       2.4149     -0.00008
      6       4.8821     -0.00000
      7       5.2339     -0.00000
      8       9.1369      0.00000
      9       9.4194      0.00000
     10      14.9691      0.00000
     11      14.9700      0.00000
     12      15.0962      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3420      1.00000
      2      -9.3171      1.00000
      3      -6.0031      1.00000
      4      -1.8850      1.00000
      5       2.8135     -0.00000
      6       5.2650     -0.00000
      7       5.6146     -0.00000
      8       9.3812      0.00000
      9       9.7484      0.00000
     10      10.4892      0.00000
     11      11.8971      0.00000
     12      12.5471      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.3420      1.00000
      2      -9.3171      1.00000
      3      -6.0031      1.00000
      4      -1.8850      1.00000
      5       2.8135     -0.00000
      6       5.2650     -0.00000
      7       5.6146     -0.00000
      8       9.3812      0.00000
      9       9.7484      0.00000
     10      10.4892      0.00000
     11      11.8971      0.00000
     12      12.5471      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.3420      1.00000
      2      -9.3171      1.00000
      3      -6.0031      1.00000
      4      -1.8850      1.00000
      5       2.8135     -0.00000
      6       5.2650     -0.00000
      7       5.6146     -0.00000
      8       9.3812      0.00000
      9       9.7484      0.00000
     10      10.4892      0.00000
     11      11.8971      0.00000
     12      12.5471      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9350      1.00000
      2      -7.8963      1.00000
      3      -4.5639      1.00000
      4      -0.4828      1.00000
      5       3.8794     -0.00000
      6       5.0694     -0.00000
      7       6.4925     -0.00000
      8       6.8131     -0.00000
      9       6.9081     -0.00000
     10       9.5810      0.00000
     11      10.6386      0.00000
     12      10.7168      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9350      1.00000
      2      -7.8963      1.00000
      3      -4.5639      1.00000
      4      -0.4828      1.00000
      5       3.8794     -0.00000
      6       5.0694     -0.00000
      7       6.4925     -0.00000
      8       6.8131     -0.00000
      9       6.9081     -0.00000
     10       9.5810      0.00000
     11      10.6386      0.00000
     12      10.7168      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9350      1.00000
      2      -7.8963      1.00000
      3      -4.5639      1.00000
      4      -0.4828      1.00000
      5       3.8794     -0.00000
      6       5.0694     -0.00000
      7       6.4925     -0.00000
      8       6.8131     -0.00000
      9       6.9081     -0.00000
     10       9.5810      0.00000
     11      10.6386      0.00000
     12      10.7168      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5824      1.00000
      2      -5.5209      1.00000
      3      -2.2142      1.00000
      4      -0.0297      1.00000
      5       1.8498      0.33248
      6       2.2583     -0.00335
      7       5.2534     -0.00000
      8       6.0761     -0.00000
      9       8.3742      0.00000
     10       8.6437      0.00000
     11       9.5916      0.00000
     12       9.9312      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5824      1.00000
      2      -5.5209      1.00000
      3      -2.2142      1.00000
      4      -0.0297      1.00000
      5       1.8498      0.33248
      6       2.2583     -0.00335
      7       5.2534     -0.00000
      8       6.0761     -0.00000
      9       8.3745      0.00000
     10       8.6337      0.00000
     11       9.3747      0.00000
     12       9.5915      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5824      1.00000
      2      -5.5209      1.00000
      3      -2.2142      1.00000
      4      -0.0297      1.00000
      5       1.8498      0.33248
      6       2.2583     -0.00335
      7       5.2534     -0.00000
      8       6.0761     -0.00000
      9       8.3742      0.00000
     10       8.6410      0.00000
     11       9.5916      0.00000
     12       9.8777      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2864      1.00000
      2      -4.2719      1.00000
      3      -2.5348      1.00000
      4      -1.8262      1.00000
      5       1.0881      1.00000
      6       1.4684      1.01835
      7       5.0147     -0.00000
      8       5.0462     -0.00000
      9       8.7292      0.00000
     10       8.8023      0.00000
     11       9.2111      0.00000
     12      10.8759      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2864      1.00000
      2      -4.2719      1.00000
      3      -2.5348      1.00000
      4      -1.8262      1.00000
      5       1.0881      1.00000
      6       1.4684      1.01835
      7       5.0147     -0.00000
      8       5.0462     -0.00000
      9       8.7292      0.00000
     10       8.8024      0.00000
     11       9.2111      0.00000
     12      10.8759      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2864      1.00000
      2      -4.2719      1.00000
      3      -2.5348      1.00000
      4      -1.8262      1.00000
      5       1.0881      1.00000
      6       1.4684      1.01835
      7       5.0147     -0.00000
      8       5.0462     -0.00000
      9       8.7292      0.00000
     10       8.8023      0.00000
     11       9.2111      0.00000
     12      10.8759      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4044      1.00000
      2      -8.3704      1.00000
      3      -5.0433      1.00000
      4      -0.9483      1.00000
      5       3.5894     -0.00000
      6       5.9791     -0.00000
      7       6.3444     -0.00000
      8       7.8850      0.00000
      9       8.0484      0.00000
     10       9.3143      0.00000
     11       9.8726      0.00000
     12      10.3189      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.4044      1.00000
      2      -8.3704      1.00000
      3      -5.0433      1.00000
      4      -0.9483      1.00000
      5       3.5894     -0.00000
      6       5.9791     -0.00000
      7       6.3444     -0.00000
      8       7.8850      0.00000
      9       8.0484      0.00000
     10       9.3143      0.00000
     11       9.8726      0.00000
     12      10.3189      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4044      1.00000
      2      -8.3704      1.00000
      3      -5.0433      1.00000
      4      -0.9483      1.00000
      5       3.5894     -0.00000
      6       5.9791     -0.00000
      7       6.3444     -0.00000
      8       7.8850      0.00000
      9       8.0484      0.00000
     10       9.3143      0.00000
     11       9.8726      0.00000
     12      10.3189      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.5260      1.00000
      2      -6.4705      1.00000
      3      -3.1265      1.00000
      4       0.8531      1.00000
      5       2.7870     -0.00000
      6       4.6443     -0.00000
      7       5.2797     -0.00000
      8       6.2457     -0.00000
      9       7.4453      0.00000
     10       7.8193      0.00000
     11       8.0427      0.00000
     12       8.4108      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.5260      1.00000
      2      -6.4705      1.00000
      3      -3.1265      1.00000
      4       0.8531      1.00000
      5       2.7870     -0.00000
      6       4.6443     -0.00000
      7       5.2797     -0.00000
      8       6.2457     -0.00000
      9       7.4453      0.00000
     10       7.8193      0.00000
     11       8.0427      0.00000
     12       8.4108      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.5260      1.00000
      2      -6.4705      1.00000
      3      -3.1265      1.00000
      4       0.8531      1.00000
      5       2.7870     -0.00000
      6       4.6443     -0.00000
      7       5.2797     -0.00000
      8       6.2457     -0.00000
      9       7.4453      0.00000
     10       7.8193      0.00000
     11       8.0427      0.00000
     12       8.4108      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.5260      1.00000
      2      -6.4705      1.00000
      3      -3.1265      1.00000
      4       0.8531      1.00000
      5       2.7870     -0.00000
      6       4.6443     -0.00000
      7       5.2797     -0.00000
      8       6.2457     -0.00000
      9       7.4453      0.00000
     10       7.8193      0.00000
     11       8.0427      0.00000
     12       8.4108      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.5260      1.00000
      2      -6.4705      1.00000
      3      -3.1265      1.00000
      4       0.8531      1.00000
      5       2.7870     -0.00000
      6       4.6443     -0.00000
      7       5.2797     -0.00000
      8       6.2457     -0.00000
      9       7.4453      0.00000
     10       7.8193      0.00000
     11       8.0427      0.00000
     12       8.4108      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.5260      1.00000
      2      -6.4705      1.00000
      3      -3.1265      1.00000
      4       0.8531      1.00000
      5       2.7870     -0.00000
      6       4.6443     -0.00000
      7       5.2797     -0.00000
      8       6.2457     -0.00000
      9       7.4453      0.00000
     10       7.8193      0.00000
     11       8.0427      0.00000
     12       8.4108      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6983      1.00000
      2      -3.6315      1.00000
      3      -1.9847      1.00000
      4      -0.3847      1.00000
      5       0.5008      1.00000
      6       3.2990     -0.00000
      7       3.8776     -0.00000
      8       5.3790     -0.00000
      9       6.8473     -0.00000
     10       7.4170      0.00000
     11       8.0897      0.00000
     12       9.9276      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6983      1.00000
      2      -3.6315      1.00000
      3      -1.9847      1.00000
      4      -0.3847      1.00000
      5       0.5008      1.00000
      6       3.2990     -0.00000
      7       3.8776     -0.00000
      8       5.3790     -0.00000
      9       6.8473     -0.00000
     10       7.4170      0.00000
     11       8.0897      0.00000
     12       9.9276      0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.6983      1.00000
      2      -3.6315      1.00000
      3      -1.9847      1.00000
      4      -0.3847      1.00000
      5       0.5008      1.00000
      6       3.2990     -0.00000
      7       3.8776     -0.00000
      8       5.3790     -0.00000
      9       6.8473     -0.00000
     10       7.4170      0.00000
     11       8.0897      0.00000
     12       9.9276      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6983      1.00000
      2      -3.6315      1.00000
      3      -1.9847      1.00000
      4      -0.3847      1.00000
      5       0.5008      1.00000
      6       3.2990     -0.00000
      7       3.8776     -0.00000
      8       5.3790     -0.00000
      9       6.8473     -0.00000
     10       7.4170      0.00000
     11       8.0897      0.00000
     12       9.9276      0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6983      1.00000
      2      -3.6315      1.00000
      3      -1.9847      1.00000
      4      -0.3847      1.00000
      5       0.5008      1.00000
      6       3.2990     -0.00000
      7       3.8776     -0.00000
      8       5.3790     -0.00000
      9       6.8473     -0.00000
     10       7.4170      0.00000
     11       8.0897      0.00000
     12       9.9276      0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.6983      1.00000
      2      -3.6315      1.00000
      3      -1.9847      1.00000
      4      -0.3847      1.00000
      5       0.5008      1.00000
      6       3.2990     -0.00000
      7       3.8776     -0.00000
      8       5.3790     -0.00000
      9       6.8473     -0.00000
     10       7.4170      0.00000
     11       8.0897      0.00000
     12       9.9276      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1749      1.00000
      2      -4.0931      1.00000
      3      -0.8385      1.00000
      4       1.1371      1.00001
      5       1.4752      1.02004
      6       2.9504     -0.00000
      7       3.5139     -0.00000
      8       3.8576     -0.00000
      9       6.4886     -0.00000
     10       6.8343     -0.00000
     11       7.3592      0.00000
     12       9.6727      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1749      1.00000
      2      -4.0931      1.00000
      3      -0.8385      1.00000
      4       1.1371      1.00001
      5       1.4752      1.02004
      6       2.9504     -0.00000
      7       3.5139     -0.00000
      8       3.8576     -0.00000
      9       6.4886     -0.00000
     10       6.8343     -0.00000
     11       7.3592      0.00000
     12       9.6727      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1749      1.00000
      2      -4.0931      1.00000
      3      -0.8385      1.00000
      4       1.1371      1.00001
      5       1.4752      1.02004
      6       2.9504     -0.00000
      7       3.5139     -0.00000
      8       3.8576     -0.00000
      9       6.4886     -0.00000
     10       6.8343     -0.00000
     11       7.3592      0.00000
     12       9.6727      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.9005      1.00000
      2      -2.8896      1.00000
      3      -1.1728      1.00000
      4      -0.4079      1.00000
      5       0.6915      1.00000
      6       2.1206     -0.02506
      7       3.0942     -0.00000
      8       3.4853     -0.00000
      9       6.0528     -0.00000
     10       6.3495     -0.00000
     11       6.5541     -0.00000
     12       9.1831      0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9005      1.00000
      2      -2.8896      1.00000
      3      -1.1728      1.00000
      4      -0.4079      1.00000
      5       0.6915      1.00000
      6       2.1206     -0.02506
      7       3.0942     -0.00000
      8       3.4853     -0.00000
      9       6.0528     -0.00000
     10       6.3495     -0.00000
     11       6.5541     -0.00000
     12       9.1831      0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9005      1.00000
      2      -2.8896      1.00000
      3      -1.1728      1.00000
      4      -0.4079      1.00000
      5       0.6915      1.00000
      6       2.1206     -0.02506
      7       3.0942     -0.00000
      8       3.4853     -0.00000
      9       6.0528     -0.00000
     10       6.3495     -0.00000
     11       6.5541     -0.00000
     12       9.1831      0.00000
 Fermi energy:         1.8092690690

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8105      1.00000
      2      -9.7894      1.00000
      3      -6.4815      1.00000
      4      -2.3518      1.00000
      5       2.4149     -0.00008
      6       4.8821     -0.00000
      7       5.2339     -0.00000
      8       9.1369      0.00000
      9       9.4194      0.00000
     10      14.9691      0.00000
     11      14.9703      0.00000
     12      15.0962      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3420      1.00000
      2      -9.3171      1.00000
      3      -6.0031      1.00000
      4      -1.8850      1.00000
      5       2.8135     -0.00000
      6       5.2650     -0.00000
      7       5.6146     -0.00000
      8       9.3812      0.00000
      9       9.7484      0.00000
     10      10.4892      0.00000
     11      11.8971      0.00000
     12      12.5471      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.3420      1.00000
      2      -9.3171      1.00000
      3      -6.0031      1.00000
      4      -1.8850      1.00000
      5       2.8135     -0.00000
      6       5.2650     -0.00000
      7       5.6146     -0.00000
      8       9.3812      0.00000
      9       9.7484      0.00000
     10      10.4892      0.00000
     11      11.8971      0.00000
     12      12.5471      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.3420      1.00000
      2      -9.3171      1.00000
      3      -6.0031      1.00000
      4      -1.8850      1.00000
      5       2.8135     -0.00000
      6       5.2650     -0.00000
      7       5.6146     -0.00000
      8       9.3812      0.00000
      9       9.7484      0.00000
     10      10.4892      0.00000
     11      11.8971      0.00000
     12      12.5471      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9350      1.00000
      2      -7.8963      1.00000
      3      -4.5639      1.00000
      4      -0.4828      1.00000
      5       3.8794     -0.00000
      6       5.0694     -0.00000
      7       6.4925     -0.00000
      8       6.8131     -0.00000
      9       6.9081     -0.00000
     10       9.5810      0.00000
     11      10.6386      0.00000
     12      10.7168      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9350      1.00000
      2      -7.8963      1.00000
      3      -4.5639      1.00000
      4      -0.4828      1.00000
      5       3.8794     -0.00000
      6       5.0694     -0.00000
      7       6.4925     -0.00000
      8       6.8131     -0.00000
      9       6.9081     -0.00000
     10       9.5810      0.00000
     11      10.6386      0.00000
     12      10.7168      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9350      1.00000
      2      -7.8963      1.00000
      3      -4.5639      1.00000
      4      -0.4828      1.00000
      5       3.8794     -0.00000
      6       5.0694     -0.00000
      7       6.4925     -0.00000
      8       6.8131     -0.00000
      9       6.9081     -0.00000
     10       9.5810      0.00000
     11      10.6386      0.00000
     12      10.7168      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5824      1.00000
      2      -5.5209      1.00000
      3      -2.2142      1.00000
      4      -0.0297      1.00000
      5       1.8497      0.33260
      6       2.2583     -0.00335
      7       5.2533     -0.00000
      8       6.0761     -0.00000
      9       8.3740      0.00000
     10       8.5885      0.00000
     11       8.9072      0.00000
     12       9.5916      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5824      1.00000
      2      -5.5209      1.00000
      3      -2.2142      1.00000
      4      -0.0297      1.00000
      5       1.8497      0.33260
      6       2.2583     -0.00335
      7       5.2533     -0.00000
      8       6.0761     -0.00000
      9       8.3740      0.00000
     10       8.5885      0.00000
     11       8.9072      0.00000
     12       9.5916      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5824      1.00000
      2      -5.5209      1.00000
      3      -2.2142      1.00000
      4      -0.0297      1.00000
      5       1.8497      0.33259
      6       2.2583     -0.00335
      7       5.2533     -0.00000
      8       6.0761     -0.00000
      9       8.3740      0.00000
     10       8.5885      0.00000
     11       8.9072      0.00000
     12       9.5916      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2864      1.00000
      2      -4.2719      1.00000
      3      -2.5348      1.00000
      4      -1.8262      1.00000
      5       1.0881      1.00000
      6       1.4684      1.01834
      7       5.0147     -0.00000
      8       5.0462     -0.00000
      9       8.7292      0.00000
     10       8.8023      0.00000
     11       9.2111      0.00000
     12      10.8759      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2864      1.00000
      2      -4.2719      1.00000
      3      -2.5348      1.00000
      4      -1.8262      1.00000
      5       1.0881      1.00000
      6       1.4684      1.01834
      7       5.0147     -0.00000
      8       5.0462     -0.00000
      9       8.7292      0.00000
     10       8.8024      0.00000
     11       9.2111      0.00000
     12      10.8759      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2864      1.00000
      2      -4.2719      1.00000
      3      -2.5348      1.00000
      4      -1.8262      1.00000
      5       1.0881      1.00000
      6       1.4684      1.01834
      7       5.0147     -0.00000
      8       5.0462     -0.00000
      9       8.7292      0.00000
     10       8.8023      0.00000
     11       9.2111      0.00000
     12      10.8759      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4044      1.00000
      2      -8.3704      1.00000
      3      -5.0433      1.00000
      4      -0.9483      1.00000
      5       3.5894     -0.00000
      6       5.9791     -0.00000
      7       6.3444     -0.00000
      8       7.8850      0.00000
      9       8.0484      0.00000
     10       9.3143      0.00000
     11       9.8726      0.00000
     12      10.3189      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.4044      1.00000
      2      -8.3704      1.00000
      3      -5.0433      1.00000
      4      -0.9483      1.00000
      5       3.5894     -0.00000
      6       5.9791     -0.00000
      7       6.3444     -0.00000
      8       7.8850      0.00000
      9       8.0484      0.00000
     10       9.3143      0.00000
     11       9.8726      0.00000
     12      10.3189      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4044      1.00000
      2      -8.3704      1.00000
      3      -5.0433      1.00000
      4      -0.9483      1.00000
      5       3.5894     -0.00000
      6       5.9791     -0.00000
      7       6.3444     -0.00000
      8       7.8850      0.00000
      9       8.0484      0.00000
     10       9.3143      0.00000
     11       9.8726      0.00000
     12      10.3189      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.5260      1.00000
      2      -6.4705      1.00000
      3      -3.1265      1.00000
      4       0.8530      1.00000
      5       2.7870     -0.00000
      6       4.6443     -0.00000
      7       5.2797     -0.00000
      8       6.2457     -0.00000
      9       7.4453      0.00000
     10       7.8193      0.00000
     11       8.0427      0.00000
     12       8.4108      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.5260      1.00000
      2      -6.4705      1.00000
      3      -3.1265      1.00000
      4       0.8530      1.00000
      5       2.7870     -0.00000
      6       4.6443     -0.00000
      7       5.2797     -0.00000
      8       6.2457     -0.00000
      9       7.4453      0.00000
     10       7.8193      0.00000
     11       8.0427      0.00000
     12       8.4108      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.5260      1.00000
      2      -6.4705      1.00000
      3      -3.1265      1.00000
      4       0.8530      1.00000
      5       2.7870     -0.00000
      6       4.6443     -0.00000
      7       5.2797     -0.00000
      8       6.2457     -0.00000
      9       7.4453      0.00000
     10       7.8193      0.00000
     11       8.0427      0.00000
     12       8.4108      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.5260      1.00000
      2      -6.4705      1.00000
      3      -3.1265      1.00000
      4       0.8530      1.00000
      5       2.7870     -0.00000
      6       4.6443     -0.00000
      7       5.2797     -0.00000
      8       6.2457     -0.00000
      9       7.4453      0.00000
     10       7.8193      0.00000
     11       8.0427      0.00000
     12       8.4108      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.5260      1.00000
      2      -6.4705      1.00000
      3      -3.1265      1.00000
      4       0.8530      1.00000
      5       2.7870     -0.00000
      6       4.6443     -0.00000
      7       5.2797     -0.00000
      8       6.2457     -0.00000
      9       7.4453      0.00000
     10       7.8193      0.00000
     11       8.0427      0.00000
     12       8.4108      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.5260      1.00000
      2      -6.4705      1.00000
      3      -3.1265      1.00000
      4       0.8530      1.00000
      5       2.7870     -0.00000
      6       4.6443     -0.00000
      7       5.2797     -0.00000
      8       6.2457     -0.00000
      9       7.4453      0.00000
     10       7.8193      0.00000
     11       8.0427      0.00000
     12       8.4108      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6983      1.00000
      2      -3.6315      1.00000
      3      -1.9847      1.00000
      4      -0.3847      1.00000
      5       0.5008      1.00000
      6       3.2990     -0.00000
      7       3.8775     -0.00000
      8       5.3789     -0.00000
      9       6.8473     -0.00000
     10       7.4170      0.00000
     11       8.0897      0.00000
     12       9.9276      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6983      1.00000
      2      -3.6315      1.00000
      3      -1.9847      1.00000
      4      -0.3847      1.00000
      5       0.5008      1.00000
      6       3.2990     -0.00000
      7       3.8775     -0.00000
      8       5.3789     -0.00000
      9       6.8473     -0.00000
     10       7.4170      0.00000
     11       8.0897      0.00000
     12       9.9276      0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.6983      1.00000
      2      -3.6315      1.00000
      3      -1.9847      1.00000
      4      -0.3847      1.00000
      5       0.5008      1.00000
      6       3.2990     -0.00000
      7       3.8775     -0.00000
      8       5.3789     -0.00000
      9       6.8473     -0.00000
     10       7.4170      0.00000
     11       8.0897      0.00000
     12       9.9276      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6983      1.00000
      2      -3.6315      1.00000
      3      -1.9847      1.00000
      4      -0.3847      1.00000
      5       0.5008      1.00000
      6       3.2990     -0.00000
      7       3.8775     -0.00000
      8       5.3789     -0.00000
      9       6.8473     -0.00000
     10       7.4170      0.00000
     11       8.0897      0.00000
     12       9.9276      0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6983      1.00000
      2      -3.6315      1.00000
      3      -1.9847      1.00000
      4      -0.3847      1.00000
      5       0.5008      1.00000
      6       3.2990     -0.00000
      7       3.8775     -0.00000
      8       5.3789     -0.00000
      9       6.8473     -0.00000
     10       7.4170      0.00000
     11       8.0897      0.00000
     12       9.9276      0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.6983      1.00000
      2      -3.6315      1.00000
      3      -1.9847      1.00000
      4      -0.3847      1.00000
      5       0.5008      1.00000
      6       3.2990     -0.00000
      7       3.8775     -0.00000
      8       5.3789     -0.00000
      9       6.8473     -0.00000
     10       7.4170      0.00000
     11       8.0897      0.00000
     12       9.9276      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1749      1.00000
      2      -4.0931      1.00000
      3      -0.8385      1.00000
      4       1.1372      1.00001
      5       1.4752      1.02003
      6       2.9504     -0.00000
      7       3.5139     -0.00000
      8       3.8576     -0.00000
      9       6.4886     -0.00000
     10       6.8343     -0.00000
     11       7.3592      0.00000
     12       9.6727      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1749      1.00000
      2      -4.0931      1.00000
      3      -0.8385      1.00000
      4       1.1372      1.00001
      5       1.4752      1.02003
      6       2.9504     -0.00000
      7       3.5139     -0.00000
      8       3.8576     -0.00000
      9       6.4886     -0.00000
     10       6.8343     -0.00000
     11       7.3592      0.00000
     12       9.6727      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1749      1.00000
      2      -4.0931      1.00000
      3      -0.8385      1.00000
      4       1.1372      1.00001
      5       1.4752      1.02003
      6       2.9504     -0.00000
      7       3.5139     -0.00000
      8       3.8576     -0.00000
      9       6.4886     -0.00000
     10       6.8343     -0.00000
     11       7.3592      0.00000
     12       9.6727      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.9005      1.00000
      2      -2.8896      1.00000
      3      -1.1728      1.00000
      4      -0.4079      1.00000
      5       0.6915      1.00000
      6       2.1206     -0.02506
      7       3.0942     -0.00000
      8       3.4853     -0.00000
      9       6.0528     -0.00000
     10       6.3495     -0.00000
     11       6.5541     -0.00000
     12       9.1831      0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9005      1.00000
      2      -2.8896      1.00000
      3      -1.1728      1.00000
      4      -0.4079      1.00000
      5       0.6915      1.00000
      6       2.1206     -0.02506
      7       3.0942     -0.00000
      8       3.4853     -0.00000
      9       6.0528     -0.00000
     10       6.3495     -0.00000
     11       6.5541     -0.00000
     12       9.1831      0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9005      1.00000
      2      -2.8896      1.00000
      3      -1.1728      1.00000
      4      -0.4079      1.00000
      5       0.6915      1.00000
      6       2.1206     -0.02506
      7       3.0942     -0.00000
      8       3.4853     -0.00000
      9       6.0528     -0.00000
     10       6.3495     -0.00000
     11       6.5541     -0.00000
     12       9.1831      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
  8.114  13.854   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.854  23.647   0.000  -0.004  -0.000   0.000  -0.013  -0.000
  0.000   0.000   1.878   0.000   0.000   5.471   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.473   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.471
  0.000   0.000   5.471   0.000   0.000  15.798   0.000   0.000
 -0.008  -0.013   0.000   5.473   0.000   0.000  15.802   0.000
 -0.000  -0.000   0.000   0.000   5.471   0.000   0.000  15.798
 pseudopotential strength for first ion, spin component:           2
  8.114  13.854   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.854  23.647   0.000  -0.004  -0.000   0.000  -0.013  -0.000
  0.000   0.000   1.878   0.000   0.000   5.471   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.473   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.471
  0.000   0.000   5.471   0.000   0.000  15.798   0.000   0.000
 -0.008  -0.013   0.000   5.473   0.000   0.000  15.802   0.000
 -0.000  -0.000   0.000   0.000   5.471   0.000   0.000  15.798
 total augmentation occupancy for first ion, spin component:           1
116.699 -62.331  -0.000  -0.138   0.000   0.000  -0.016  -0.000
-62.331  33.292   0.000   0.064  -0.000  -0.000   0.010   0.000
 -0.000   0.000   2.058  -0.000  -0.000  -0.320   0.000   0.000
 -0.138   0.064  -0.000   1.767  -0.000  -0.000  -0.271   0.000
  0.000  -0.000  -0.000  -0.000   2.058   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
 -0.016   0.010   0.000  -0.271   0.000   0.000   0.042  -0.000
 -0.000   0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   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      0.0007: real time      0.0007
    FORHF :  cpu time     15.9405: real time     15.9981
    FORNL :  cpu time      0.1429: real time      0.1438
    FORCOR:  cpu time      1.1416: real time      1.1439
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.464E-05 -.976E-05 0.121E+03   -.865E-13 -.537E-13 -.120E+03   -.526E-05 0.997E-05 -.120E+01
   0.314E-05 0.449E-05 0.103E+00   0.135E-12 0.800E-13 -.808E-01   -.174E-05 -.214E-05 -.324E-01
   -.218E-04 -.188E-04 -.121E+03   -.461E-13 -.268E-13 0.120E+03   0.212E-04 0.184E-04 0.125E+01
 -----------------------------------------------------------------------------------------------
   -.143E-04 -.252E-04 -.150E-02   0.258E-14 -.536E-15 0.000E+00   0.142E-04 0.262E-04 0.185E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000001      0.110432
      2.85746      1.64976      2.33311         0.000002      0.000002     -0.015634
      0.00000      0.00000      4.66019        -0.000001     -0.000002     -0.094798
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000002      0.018418


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.13711497 eV

  energy  without entropy=       -8.13676614  energy(sigma->0) =       -8.13699869
 
 d Force = 0.6607892E-03[ 0.571E-03, 0.751E-03]  d Energy = 0.6835506E-03-0.228E-04
 d Force =-0.7197591E+00[-0.720E+00,-0.719E+00]  d Ewald  =-0.7197592E+00 0.102E-06


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


    POTLOK:  cpu time      1.1422: real time      1.1446


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.445E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.2744
 eigenvalue spectrum of G is  3.2744


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


    WAVPRE:  cpu time      0.0032: real time      0.0674
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0143: real time      0.0143
    POTLOK:  cpu time      1.1434: real time      1.1459
    EDDIAG:  cpu time     27.8359: real time     27.9373
    CHARGE:  cpu time      0.0517: real time      0.0519
 writing wavefunctions
     LOOP+:  cpu time    338.4225: real time    339.9525


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


    POTLOK:  cpu time      0.3548: real time      0.3559
    SETDIJ:  cpu time      0.7904: real time      0.7917
    TRIAL :  cpu time     31.3109: real time     31.4305
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0522: real time      0.0524
    --------------------------------------------
      LOOP:  cpu time     32.5113: real time     32.6886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2973971E-02  (-0.1963870E-02)
 number of electron       9.0000000 magnetization      -0.0000132
 augmentation part       -0.0025089 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.58520874
  -Hartree energ DENC   =      -329.84783113
  -exchange      EXHF   =        19.70143048
  -V(xc)+E(xc)   XCENC  =       -50.24208394
  PAW double counting   =     62769.78024551   -62709.20940311
  entropy T*S    EENTRO =        -0.00064189
  eigenvalues    EBANDS =       -33.12699084
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13413286 eV

  energy without entropy =       -8.13349097  energy(sigma->0) =       -8.13391890
  exchange ACFDT corr.  =        -0.00212255  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3545: real time      0.3555
    SETDIJ:  cpu time      0.7894: real time      0.7909
    TRIAL :  cpu time     31.1612: real time     31.2796
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0525: real time      0.0528
    --------------------------------------------
      LOOP:  cpu time     32.3590: real time     32.4803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1606951E-02  (-0.1544584E-02)
 number of electron       9.0000000 magnetization      -0.0000139
 augmentation part       -0.0024922 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.58520874
  -Hartree energ DENC   =      -330.08492378
  -exchange      EXHF   =        19.70394602
  -V(xc)+E(xc)   XCENC  =       -50.24126290
  PAW double counting   =     62773.48667816   -62712.91583562
  entropy T*S    EENTRO =        -0.00067513
  eigenvalues    EBANDS =       -32.89480476
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13573981 eV

  energy without entropy =       -8.13506469  energy(sigma->0) =       -8.13551477
  exchange ACFDT corr.  =        -0.00213918  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3552: real time      0.3562
    SETDIJ:  cpu time      0.7887: real time      0.7901
    TRIAL :  cpu time     31.2097: real time     31.3272
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0520: real time      0.0523
    --------------------------------------------
      LOOP:  cpu time     32.4070: real time     32.5275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1182417E-02  (-0.8142147E-03)
 number of electron       9.0000000 magnetization      -0.0000144
 augmentation part       -0.0024761 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.58520874
  -Hartree energ DENC   =      -330.32816857
  -exchange      EXHF   =        19.70671128
  -V(xc)+E(xc)   XCENC  =       -50.24033826
  PAW double counting   =     62777.98524245   -62717.41439697
  entropy T*S    EENTRO =        -0.00068482
  eigenvalues    EBANDS =       -32.65640199
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13692223 eV

  energy without entropy =       -8.13623741  energy(sigma->0) =       -8.13669395
  exchange ACFDT corr.  =        -0.00215402  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3548: real time      0.3558
    SETDIJ:  cpu time      0.7915: real time      0.7929
    TRIAL :  cpu time     31.1246: real time     31.2413
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0525: real time      0.0527
    --------------------------------------------
      LOOP:  cpu time     32.3248: real time     32.4442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6162660E-03  (-0.4084933E-03)
 number of electron       9.0000000 magnetization      -0.0000147
 augmentation part       -0.0024641 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.58520874
  -Hartree energ DENC   =      -330.46097644
  -exchange      EXHF   =        19.70851881
  -V(xc)+E(xc)   XCENC  =       -50.23971862
  PAW double counting   =     62779.02660848   -62718.45572924
  entropy T*S    EENTRO =        -0.00067231
  eigenvalues    EBANDS =       -32.52666162
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13753849 eV

  energy without entropy =       -8.13686618  energy(sigma->0) =       -8.13731439
  exchange ACFDT corr.  =        -0.00215854  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3556: real time      0.3566
    SETDIJ:  cpu time      0.7902: real time      0.7916
    TRIAL :  cpu time     31.0203: real time     31.1303
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0521: real time      0.0523
    --------------------------------------------
      LOOP:  cpu time     32.2196: real time     32.3322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3206227E-03  (-0.2457975E-03)
 number of electron       9.0000000 magnetization      -0.0000149
 augmentation part       -0.0024553 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.58520874
  -Hartree energ DENC   =      -330.47894162
  -exchange      EXHF   =        19.70916792
  -V(xc)+E(xc)   XCENC  =       -50.23948413
  PAW double counting   =     62774.89847354   -62714.32752818
  entropy T*S    EENTRO =        -0.00064926
  eigenvalues    EBANDS =       -32.50997930
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13785912 eV

  energy without entropy =       -8.13720985  energy(sigma->0) =       -8.13764270
  exchange ACFDT corr.  =        -0.00215339  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3537: real time      0.3547
    SETDIJ:  cpu time      0.7887: real time      0.7900
    TRIAL :  cpu time     30.9432: real time     31.0747
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0522: real time      0.0526
    --------------------------------------------
      LOOP:  cpu time     32.1393: real time     32.2734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2009873E-03  (-0.1505450E-03)
 number of electron       9.0000000 magnetization      -0.0000150
 augmentation part       -0.0024493 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.58520874
  -Hartree energ DENC   =      -330.43349496
  -exchange      EXHF   =        19.70904299
  -V(xc)+E(xc)   XCENC  =       -50.23951304
  PAW double counting   =     62767.99483447   -62707.42385852
  entropy T*S    EENTRO =        -0.00062784
  eigenvalues    EBANDS =       -32.55552675
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13806010 eV

  energy without entropy =       -8.13743227  energy(sigma->0) =       -8.13785083
  exchange ACFDT corr.  =        -0.00214362  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3540: real time      0.3552
    SETDIJ:  cpu time      0.7894: real time      0.7911
    TRIAL :  cpu time     31.1947: real time     31.3278
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0548: real time      0.0551
    --------------------------------------------
      LOOP:  cpu time     32.3944: real time     32.5306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1202343E-03  (-0.8673067E-04)
 number of electron       9.0000000 magnetization      -0.0000151
 augmentation part       -0.0024454 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.58520874
  -Hartree energ DENC   =      -330.37913318
  -exchange      EXHF   =        19.70865539
  -V(xc)+E(xc)   XCENC  =       -50.23963404
  PAW double counting   =     62759.99314102   -62699.42210998
  entropy T*S    EENTRO =        -0.00061447
  eigenvalues    EBANDS =       -32.60957668
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13818034 eV

  energy without entropy =       -8.13756587  energy(sigma->0) =       -8.13797552
  exchange ACFDT corr.  =        -0.00213447  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3542: real time      0.3553
    SETDIJ:  cpu time      0.7881: real time      0.7898
    TRIAL :  cpu time     31.2486: real time     31.3821
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0525: real time      0.0528
    --------------------------------------------
      LOOP:  cpu time     32.4449: real time     32.5816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7195312E-04  (-0.5911478E-04)
 number of electron       9.0000000 magnetization      -0.0000151
 augmentation part       -0.0024435 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.58520874
  -Hartree energ DENC   =      -330.34661125
  -exchange      EXHF   =        19.70834572
  -V(xc)+E(xc)   XCENC  =       -50.23973374
  PAW double counting   =     62752.44565622   -62691.87460947
  entropy T*S    EENTRO =        -0.00060908
  eigenvalues    EBANDS =       -32.64179026
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13825229 eV

  energy without entropy =       -8.13764321  energy(sigma->0) =       -8.13804927
  exchange ACFDT corr.  =        -0.00212876  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3562
    SETDIJ:  cpu time      0.7896: real time      0.7912
    TRIAL :  cpu time     31.2897: real time     31.4281
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0525: real time      0.0528
    --------------------------------------------
      LOOP:  cpu time     32.4882: real time     32.6298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5049018E-04  (-0.4114260E-04)
 number of electron       9.0000000 magnetization      -0.0000151
 augmentation part       -0.0024429 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.58520874
  -Hartree energ DENC   =      -330.34018465
  -exchange      EXHF   =        19.70821719
  -V(xc)+E(xc)   XCENC  =       -50.23977998
  PAW double counting   =     62745.60566740   -62685.03457109
  entropy T*S    EENTRO =        -0.00060812
  eigenvalues    EBANDS =       -32.64814753
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13830278 eV

  energy without entropy =       -8.13769466  energy(sigma->0) =       -8.13810008
  exchange ACFDT corr.  =        -0.00212650  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3549: real time      0.3561
    SETDIJ:  cpu time      0.7880: real time      0.7898
    TRIAL :  cpu time     31.1674: real time     31.3057
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0523: real time      0.0526
    --------------------------------------------
      LOOP:  cpu time     32.3640: real time     32.5056

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3519155E-04  (-0.2774090E-04)
 number of electron       9.0000000 magnetization      -0.0000151
 augmentation part       -0.0024434 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.58520874
  -Hartree energ DENC   =      -330.34918826
  -exchange      EXHF   =        19.70822719
  -V(xc)+E(xc)   XCENC  =       -50.23978235
  PAW double counting   =     62739.91831830   -62679.34724915
  entropy T*S    EENTRO =        -0.00060811
  eigenvalues    EBANDS =       -32.63916054
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13833797 eV

  energy without entropy =       -8.13772987  energy(sigma->0) =       -8.13813527
  exchange ACFDT corr.  =        -0.00212615  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3561
    SETDIJ:  cpu time      0.7867: real time      0.7885
    TRIAL :  cpu time     31.0961: real time     31.2193
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0523: real time      0.0526
    --------------------------------------------
      LOOP:  cpu time     32.2915: real time     32.4180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2370267E-04  (-0.1724111E-04)
 number of electron       9.0000000 magnetization      -0.0000150
 augmentation part       -0.0024440 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.58520874
  -Hartree energ DENC   =      -330.36093363
  -exchange      EXHF   =        19.70829572
  -V(xc)+E(xc)   XCENC  =       -50.23976382
  PAW double counting   =     62735.02677548   -62674.45572537
  entropy T*S    EENTRO =        -0.00060727
  eigenvalues    EBANDS =       -32.62750692
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13836168 eV

  energy without entropy =       -8.13775441  energy(sigma->0) =       -8.13815925
  exchange ACFDT corr.  =        -0.00212619  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3549: real time      0.3559
    SETDIJ:  cpu time      0.7846: real time      0.7860
    TRIAL :  cpu time     31.2700: real time     31.3853
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0526: real time      0.0529
    --------------------------------------------
      LOOP:  cpu time     32.4636: real time     32.5815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1460563E-04  (-0.1010332E-04)
 number of electron       9.0000000 magnetization      -0.0000149
 augmentation part       -0.0024441 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.58520874
  -Hartree energ DENC   =      -330.36806322
  -exchange      EXHF   =        19.70836009
  -V(xc)+E(xc)   XCENC  =       -50.23974340
  PAW double counting   =     62731.35213056   -62670.78109136
  entropy T*S    EENTRO =        -0.00060548
  eigenvalues    EBANDS =       -32.62046663
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13837628 eV

  energy without entropy =       -8.13777081  energy(sigma->0) =       -8.13817446
  exchange ACFDT corr.  =        -0.00212586  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3548: real time      0.3558
    SETDIJ:  cpu time      0.7859: real time      0.7874
    TRIAL :  cpu time     31.1709: real time     31.2896
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     30.8996: real time     31.0163
    CHARGE:  cpu time      0.0517: real time      0.0520
    --------------------------------------------
      LOOP:  cpu time     63.2645: real time     63.5027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8623581E-05  (-0.5810657E-05)
 number of electron       9.0000000 magnetization      -0.0000148
 augmentation part       -0.0024437 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.58520874
  -Hartree energ DENC   =      -330.36946294
  -exchange      EXHF   =        19.70839342
  -V(xc)+E(xc)   XCENC  =       -50.23973079
  PAW double counting   =     62729.12622125   -62668.55519219
  entropy T*S    EENTRO =        -0.00060334
  eigenvalues    EBANDS =       -32.61911120
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13838491 eV

  energy without entropy =       -8.13778157  energy(sigma->0) =       -8.13818379
  exchange ACFDT corr.  =        -0.00212510  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8860


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.3041       2 -71.0066       3 -71.2923
 
 
 
 E-fermi :   1.8033     XC(G=0):  -4.3903     alpha+bet : -7.1006

 Fermi energy:         1.8032705127

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8401      1.00000
      2      -9.8047      1.00000
      3      -6.4719      1.00000
      4      -2.3507      1.00000
      5       2.4328     -0.00004
      6       4.8896     -0.00000
      7       5.2392     -0.00000
      8       9.1487      0.00000
      9       9.4172      0.00000
     10      14.9408      0.00000
     11      14.9424      0.00000
     12      15.0683      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3716      1.00000
      2      -9.3324      1.00000
      3      -5.9934      1.00000
      4      -1.8838      1.00000
      5       2.8311     -0.00000
      6       5.2723     -0.00000
      7       5.6197     -0.00000
      8       9.3859      0.00000
      9       9.7455      0.00000
     10      10.4705      0.00000
     11      11.8824      0.00000
     12      12.5189      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.3716      1.00000
      2      -9.3324      1.00000
      3      -5.9934      1.00000
      4      -1.8838      1.00000
      5       2.8311     -0.00000
      6       5.2723     -0.00000
      7       5.6197     -0.00000
      8       9.3859      0.00000
      9       9.7455      0.00000
     10      10.4705      0.00000
     11      11.8824      0.00000
     12      12.5189      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.3716      1.00000
      2      -9.3324      1.00000
      3      -5.9934      1.00000
      4      -1.8838      1.00000
      5       2.8311     -0.00000
      6       5.2723     -0.00000
      7       5.6197     -0.00000
      8       9.3859      0.00000
      9       9.7455      0.00000
     10      10.4705      0.00000
     11      11.8824      0.00000
     12      12.5189      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9647      1.00000
      2      -7.9117      1.00000
      3      -4.5542      1.00000
      4      -0.4816      1.00000
      5       3.8890     -0.00000
      6       5.0497     -0.00000
      7       6.4971     -0.00000
      8       6.8136     -0.00000
      9       6.9004     -0.00000
     10       9.5893      0.00000
     11      10.6421      0.00000
     12      10.6885      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9647      1.00000
      2      -7.9117      1.00000
      3      -4.5542      1.00000
      4      -0.4816      1.00000
      5       3.8890     -0.00000
      6       5.0497     -0.00000
      7       6.4971     -0.00000
      8       6.8136     -0.00000
      9       6.9004     -0.00000
     10       9.5893      0.00000
     11      10.6421      0.00000
     12      10.6885      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9647      1.00000
      2      -7.9117      1.00000
      3      -4.5542      1.00000
      4      -0.4816      1.00000
      5       3.8890     -0.00000
      6       5.0497     -0.00000
      7       6.4971     -0.00000
      8       6.8136     -0.00000
      9       6.9004     -0.00000
     10       9.5893      0.00000
     11      10.6421      0.00000
     12      10.6885      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.6124      1.00000
      2      -5.5367      1.00000
      3      -2.2064      1.00000
      4      -0.0570      1.00000
      5       1.8440      0.33448
      6       2.2496     -0.00359
      7       5.2628     -0.00000
      8       6.0933     -0.00000
      9       8.3804      0.00000
     10       8.6186      0.00000
     11       9.1875      0.00000
     12       9.3406      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6124      1.00000
      2      -5.5367      1.00000
      3      -2.2064      1.00000
      4      -0.0570      1.00000
      5       1.8440      0.33450
      6       2.2496     -0.00359
      7       5.2628     -0.00000
      8       6.0933     -0.00000
      9       8.3804      0.00000
     10       8.6033      0.00000
     11       8.9016      0.00000
     12       9.5630      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6124      1.00000
      2      -5.5367      1.00000
      3      -2.2064      1.00000
      4      -0.0570      1.00000
      5       1.8440      0.33449
      6       2.2496     -0.00359
      7       5.2628     -0.00000
      8       6.0933     -0.00000
      9       8.3804      0.00000
     10       8.6160      0.00000
     11       8.9248      0.00000
     12       9.5608      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3175      1.00000
      2      -4.3013      1.00000
      3      -2.5531      1.00000
      4      -1.8393      1.00000
      5       1.0966      1.00000
      6       1.4787      1.02173
      7       5.0148     -0.00000
      8       5.0504     -0.00000
      9       8.7472      0.00000
     10       8.8060      0.00000
     11       9.1826      0.00000
     12      10.8602      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3175      1.00000
      2      -4.3013      1.00000
      3      -2.5531      1.00000
      4      -1.8393      1.00000
      5       1.0966      1.00000
      6       1.4787      1.02173
      7       5.0148     -0.00000
      8       5.0504     -0.00000
      9       8.7471      0.00000
     10       8.8060      0.00000
     11       9.1826      0.00000
     12      10.8602      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3175      1.00000
      2      -4.3013      1.00000
      3      -2.5531      1.00000
      4      -1.8393      1.00000
      5       1.0966      1.00000
      6       1.4787      1.02173
      7       5.0148     -0.00000
      8       5.0504     -0.00000
      9       8.7472      0.00000
     10       8.8060      0.00000
     11       9.1826      0.00000
     12      10.8602      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4340      1.00000
      2      -8.3858      1.00000
      3      -5.0336      1.00000
      4      -0.9470      1.00000
      5       3.6058     -0.00000
      6       5.9847     -0.00000
      7       6.3476     -0.00000
      8       7.8584      0.00000
      9       8.0246      0.00000
     10       9.2977      0.00000
     11       9.8667      0.00000
     12      10.3313      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.4340      1.00000
      2      -8.3858      1.00000
      3      -5.0336      1.00000
      4      -0.9470      1.00000
      5       3.6058     -0.00000
      6       5.9847     -0.00000
      7       6.3476     -0.00000
      8       7.8584      0.00000
      9       8.0246      0.00000
     10       9.2977      0.00000
     11       9.8667      0.00000
     12      10.3313      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4340      1.00000
      2      -8.3858      1.00000
      3      -5.0336      1.00000
      4      -0.9470      1.00000
      5       3.6058     -0.00000
      6       5.9847     -0.00000
      7       6.3476     -0.00000
      8       7.8584      0.00000
      9       8.0246      0.00000
     10       9.2977      0.00000
     11       9.8667      0.00000
     12      10.3313      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.5559      1.00000
      2      -6.4861      1.00000
      3      -3.1171      1.00000
      4       0.8523      1.00000
      5       2.7606     -0.00000
      6       4.6316     -0.00000
      7       5.2854     -0.00000
      8       6.2276     -0.00000
      9       7.4539      0.00000
     10       7.8178      0.00000
     11       8.0480      0.00000
     12       8.4078      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.5559      1.00000
      2      -6.4861      1.00000
      3      -3.1171      1.00000
      4       0.8523      1.00000
      5       2.7606     -0.00000
      6       4.6316     -0.00000
      7       5.2854     -0.00000
      8       6.2276     -0.00000
      9       7.4539      0.00000
     10       7.8178      0.00000
     11       8.0480      0.00000
     12       8.4078      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.5559      1.00000
      2      -6.4861      1.00000
      3      -3.1171      1.00000
      4       0.8523      1.00000
      5       2.7606     -0.00000
      6       4.6316     -0.00000
      7       5.2854     -0.00000
      8       6.2276     -0.00000
      9       7.4539      0.00000
     10       7.8178      0.00000
     11       8.0480      0.00000
     12       8.4078      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.5559      1.00000
      2      -6.4861      1.00000
      3      -3.1171      1.00000
      4       0.8523      1.00000
      5       2.7606     -0.00000
      6       4.6316     -0.00000
      7       5.2854     -0.00000
      8       6.2276     -0.00000
      9       7.4539      0.00000
     10       7.8178      0.00000
     11       8.0480      0.00000
     12       8.4078      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.5559      1.00000
      2      -6.4861      1.00000
      3      -3.1171      1.00000
      4       0.8523      1.00000
      5       2.7606     -0.00000
      6       4.6316     -0.00000
      7       5.2854     -0.00000
      8       6.2276     -0.00000
      9       7.4539      0.00000
     10       7.8178      0.00000
     11       8.0480      0.00000
     12       8.4078      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.5559      1.00000
      2      -6.4861      1.00000
      3      -3.1171      1.00000
      4       0.8523      1.00000
      5       2.7606     -0.00000
      6       4.6316     -0.00000
      7       5.2854     -0.00000
      8       6.2276     -0.00000
      9       7.4539      0.00000
     10       7.8178      0.00000
     11       8.0480      0.00000
     12       8.4078      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7284      1.00000
      2      -3.6478      1.00000
      3      -2.0137      1.00000
      4      -0.3844      1.00000
      5       0.4936      1.00000
      6       3.3009     -0.00000
      7       3.8840     -0.00000
      8       5.3548     -0.00000
      9       6.8486     -0.00000
     10       7.4093      0.00000
     11       8.1023      0.00000
     12       9.9241      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7284      1.00000
      2      -3.6478      1.00000
      3      -2.0137      1.00000
      4      -0.3844      1.00000
      5       0.4936      1.00000
      6       3.3009     -0.00000
      7       3.8840     -0.00000
      8       5.3548     -0.00000
      9       6.8486     -0.00000
     10       7.4093      0.00000
     11       8.1023      0.00000
     12       9.9241      0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7284      1.00000
      2      -3.6478      1.00000
      3      -2.0137      1.00000
      4      -0.3844      1.00000
      5       0.4936      1.00000
      6       3.3009     -0.00000
      7       3.8840     -0.00000
      8       5.3548     -0.00000
      9       6.8486     -0.00000
     10       7.4093      0.00000
     11       8.1023      0.00000
     12       9.9241      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7284      1.00000
      2      -3.6478      1.00000
      3      -2.0137      1.00000
      4      -0.3844      1.00000
      5       0.4936      1.00000
      6       3.3009     -0.00000
      7       3.8840     -0.00000
      8       5.3548     -0.00000
      9       6.8486     -0.00000
     10       7.4093      0.00000
     11       8.1023      0.00000
     12       9.9241      0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7284      1.00000
      2      -3.6478      1.00000
      3      -2.0137      1.00000
      4      -0.3844      1.00000
      5       0.4936      1.00000
      6       3.3009     -0.00000
      7       3.8840     -0.00000
      8       5.3548     -0.00000
      9       6.8486     -0.00000
     10       7.4093      0.00000
     11       8.1023      0.00000
     12       9.9241      0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7284      1.00000
      2      -3.6478      1.00000
      3      -2.0137      1.00000
      4      -0.3844      1.00000
      5       0.4936      1.00000
      6       3.3009     -0.00000
      7       3.8840     -0.00000
      8       5.3548     -0.00000
      9       6.8486     -0.00000
     10       7.4093      0.00000
     11       8.1023      0.00000
     12       9.9241      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2050      1.00000
      2      -4.1091      1.00000
      3      -0.8328      1.00000
      4       1.1084      1.00000
      5       1.4498      1.01543
      6       2.9352     -0.00000
      7       3.5124     -0.00000
      8       3.8460     -0.00000
      9       6.4982     -0.00000
     10       6.8455     -0.00000
     11       7.3785      0.00000
     12       9.6589      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.2050      1.00000
      2      -4.1091      1.00000
      3      -0.8328      1.00000
      4       1.1084      1.00000
      5       1.4498      1.01543
      6       2.9352     -0.00000
      7       3.5124     -0.00000
      8       3.8460     -0.00000
      9       6.4982     -0.00000
     10       6.8455     -0.00000
     11       7.3785      0.00000
     12       9.6589      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2050      1.00000
      2      -4.1091      1.00000
      3      -0.8328      1.00000
      4       1.1084      1.00000
      5       1.4498      1.01543
      6       2.9352     -0.00000
      7       3.5124     -0.00000
      8       3.8460     -0.00000
      9       6.4982     -0.00000
     10       6.8455     -0.00000
     11       7.3785      0.00000
     12       9.6589      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.9316      1.00000
      2      -2.9188      1.00000
      3      -1.1913      1.00000
      4      -0.4211      1.00000
      5       0.6637      1.00000
      6       2.1203     -0.02393
      7       3.1041     -0.00000
      8       3.4803     -0.00000
      9       6.0565     -0.00000
     10       6.3541     -0.00000
     11       6.5624     -0.00000
     12       9.1940      0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9316      1.00000
      2      -2.9188      1.00000
      3      -1.1913      1.00000
      4      -0.4211      1.00000
      5       0.6637      1.00000
      6       2.1203     -0.02393
      7       3.1041     -0.00000
      8       3.4803     -0.00000
      9       6.0565     -0.00000
     10       6.3541     -0.00000
     11       6.5623     -0.00000
     12       9.1940      0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9316      1.00000
      2      -2.9188      1.00000
      3      -1.1913      1.00000
      4      -0.4211      1.00000
      5       0.6637      1.00000
      6       2.1203     -0.02393
      7       3.1041     -0.00000
      8       3.4803     -0.00000
      9       6.0565     -0.00000
     10       6.3541     -0.00000
     11       6.5624     -0.00000
     12       9.1940      0.00000
 Fermi energy:         1.8032705127

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8401      1.00000
      2      -9.8047      1.00000
      3      -6.4719      1.00000
      4      -2.3507      1.00000
      5       2.4328     -0.00004
      6       4.8896     -0.00000
      7       5.2392     -0.00000
      8       9.1487      0.00000
      9       9.4172      0.00000
     10      14.9408      0.00000
     11      14.9418      0.00000
     12      15.0683      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3716      1.00000
      2      -9.3324      1.00000
      3      -5.9934      1.00000
      4      -1.8839      1.00000
      5       2.8311     -0.00000
      6       5.2723     -0.00000
      7       5.6197     -0.00000
      8       9.3859      0.00000
      9       9.7455      0.00000
     10      10.4705      0.00000
     11      11.8824      0.00000
     12      12.5189      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.3716      1.00000
      2      -9.3324      1.00000
      3      -5.9934      1.00000
      4      -1.8839      1.00000
      5       2.8311     -0.00000
      6       5.2723     -0.00000
      7       5.6197     -0.00000
      8       9.3859      0.00000
      9       9.7455      0.00000
     10      10.4705      0.00000
     11      11.8824      0.00000
     12      12.5189      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.3716      1.00000
      2      -9.3324      1.00000
      3      -5.9934      1.00000
      4      -1.8839      1.00000
      5       2.8311     -0.00000
      6       5.2723     -0.00000
      7       5.6197     -0.00000
      8       9.3859      0.00000
      9       9.7455      0.00000
     10      10.4705      0.00000
     11      11.8824      0.00000
     12      12.5189      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9647      1.00000
      2      -7.9118      1.00000
      3      -4.5542      1.00000
      4      -0.4817      1.00000
      5       3.8890     -0.00000
      6       5.0497     -0.00000
      7       6.4971     -0.00000
      8       6.8136     -0.00000
      9       6.9004     -0.00000
     10       9.5893      0.00000
     11      10.6421      0.00000
     12      10.6885      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9647      1.00000
      2      -7.9118      1.00000
      3      -4.5542      1.00000
      4      -0.4817      1.00000
      5       3.8890     -0.00000
      6       5.0497     -0.00000
      7       6.4971     -0.00000
      8       6.8136     -0.00000
      9       6.9004     -0.00000
     10       9.5893      0.00000
     11      10.6421      0.00000
     12      10.6885      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9647      1.00000
      2      -7.9118      1.00000
      3      -4.5542      1.00000
      4      -0.4817      1.00000
      5       3.8890     -0.00000
      6       5.0497     -0.00000
      7       6.4971     -0.00000
      8       6.8136     -0.00000
      9       6.9004     -0.00000
     10       9.5893      0.00000
     11      10.6421      0.00000
     12      10.6885      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.6124      1.00000
      2      -5.5367      1.00000
      3      -2.2064      1.00000
      4      -0.0570      1.00000
      5       1.8440      0.33466
      6       2.2496     -0.00359
      7       5.2627     -0.00000
      8       6.0933     -0.00000
      9       8.3803      0.00000
     10       8.5916      0.00000
     11       8.9074      0.00000
     12       9.5631      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6124      1.00000
      2      -5.5367      1.00000
      3      -2.2064      1.00000
      4      -0.0570      1.00000
      5       1.8440      0.33466
      6       2.2496     -0.00359
      7       5.2627     -0.00000
      8       6.0933     -0.00000
      9       8.3803      0.00000
     10       8.5916      0.00000
     11       8.9074      0.00000
     12       9.5631      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6124      1.00000
      2      -5.5367      1.00000
      3      -2.2064      1.00000
      4      -0.0570      1.00000
      5       1.8440      0.33465
      6       2.2496     -0.00359
      7       5.2627     -0.00000
      8       6.0933     -0.00000
      9       8.3803      0.00000
     10       8.5916      0.00000
     11       8.9074      0.00000
     12       9.5631      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3175      1.00000
      2      -4.3013      1.00000
      3      -2.5531      1.00000
      4      -1.8393      1.00000
      5       1.0966      1.00000
      6       1.4786      1.02173
      7       5.0148     -0.00000
      8       5.0504     -0.00000
      9       8.7472      0.00000
     10       8.8060      0.00000
     11       9.1825      0.00000
     12      10.8602      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3175      1.00000
      2      -4.3013      1.00000
      3      -2.5531      1.00000
      4      -1.8393      1.00000
      5       1.0966      1.00000
      6       1.4786      1.02173
      7       5.0148     -0.00000
      8       5.0504     -0.00000
      9       8.7471      0.00000
     10       8.8060      0.00000
     11       9.1825      0.00000
     12      10.8602      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3175      1.00000
      2      -4.3013      1.00000
      3      -2.5531      1.00000
      4      -1.8393      1.00000
      5       1.0966      1.00000
      6       1.4786      1.02173
      7       5.0148     -0.00000
      8       5.0504     -0.00000
      9       8.7472      0.00000
     10       8.8060      0.00000
     11       9.1825      0.00000
     12      10.8602      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4341      1.00000
      2      -8.3858      1.00000
      3      -5.0336      1.00000
      4      -0.9471      1.00000
      5       3.6058     -0.00000
      6       5.9847     -0.00000
      7       6.3476     -0.00000
      8       7.8584      0.00000
      9       8.0246      0.00000
     10       9.2977      0.00000
     11       9.8667      0.00000
     12      10.3313      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.4341      1.00000
      2      -8.3858      1.00000
      3      -5.0336      1.00000
      4      -0.9471      1.00000
      5       3.6058     -0.00000
      6       5.9847     -0.00000
      7       6.3476     -0.00000
      8       7.8584      0.00000
      9       8.0246      0.00000
     10       9.2977      0.00000
     11       9.8667      0.00000
     12      10.3313      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4341      1.00000
      2      -8.3858      1.00000
      3      -5.0336      1.00000
      4      -0.9471      1.00000
      5       3.6058     -0.00000
      6       5.9847     -0.00000
      7       6.3476     -0.00000
      8       7.8584      0.00000
      9       8.0246      0.00000
     10       9.2977      0.00000
     11       9.8667      0.00000
     12      10.3313      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.5559      1.00000
      2      -6.4861      1.00000
      3      -3.1172      1.00000
      4       0.8523      1.00000
      5       2.7605     -0.00000
      6       4.6315     -0.00000
      7       5.2854     -0.00000
      8       6.2276     -0.00000
      9       7.4539      0.00000
     10       7.8178      0.00000
     11       8.0480      0.00000
     12       8.4078      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.5559      1.00000
      2      -6.4861      1.00000
      3      -3.1172      1.00000
      4       0.8523      1.00000
      5       2.7605     -0.00000
      6       4.6315     -0.00000
      7       5.2854     -0.00000
      8       6.2276     -0.00000
      9       7.4539      0.00000
     10       7.8178      0.00000
     11       8.0480      0.00000
     12       8.4078      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.5559      1.00000
      2      -6.4861      1.00000
      3      -3.1172      1.00000
      4       0.8523      1.00000
      5       2.7605     -0.00000
      6       4.6315     -0.00000
      7       5.2854     -0.00000
      8       6.2276     -0.00000
      9       7.4539      0.00000
     10       7.8178      0.00000
     11       8.0480      0.00000
     12       8.4078      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.5559      1.00000
      2      -6.4861      1.00000
      3      -3.1172      1.00000
      4       0.8523      1.00000
      5       2.7605     -0.00000
      6       4.6315     -0.00000
      7       5.2854     -0.00000
      8       6.2276     -0.00000
      9       7.4539      0.00000
     10       7.8178      0.00000
     11       8.0480      0.00000
     12       8.4078      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.5559      1.00000
      2      -6.4861      1.00000
      3      -3.1172      1.00000
      4       0.8523      1.00000
      5       2.7605     -0.00000
      6       4.6315     -0.00000
      7       5.2854     -0.00000
      8       6.2276     -0.00000
      9       7.4539      0.00000
     10       7.8178      0.00000
     11       8.0480      0.00000
     12       8.4078      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.5559      1.00000
      2      -6.4861      1.00000
      3      -3.1172      1.00000
      4       0.8523      1.00000
      5       2.7605     -0.00000
      6       4.6315     -0.00000
      7       5.2854     -0.00000
      8       6.2276     -0.00000
      9       7.4539      0.00000
     10       7.8178      0.00000
     11       8.0480      0.00000
     12       8.4078      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7284      1.00000
      2      -3.6478      1.00000
      3      -2.0137      1.00000
      4      -0.3844      1.00000
      5       0.4936      1.00000
      6       3.3009     -0.00000
      7       3.8839     -0.00000
      8       5.3548     -0.00000
      9       6.8486     -0.00000
     10       7.4093      0.00000
     11       8.1023      0.00000
     12       9.9241      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7284      1.00000
      2      -3.6478      1.00000
      3      -2.0137      1.00000
      4      -0.3844      1.00000
      5       0.4936      1.00000
      6       3.3009     -0.00000
      7       3.8839     -0.00000
      8       5.3548     -0.00000
      9       6.8486     -0.00000
     10       7.4093      0.00000
     11       8.1023      0.00000
     12       9.9241      0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7284      1.00000
      2      -3.6478      1.00000
      3      -2.0137      1.00000
      4      -0.3844      1.00000
      5       0.4936      1.00000
      6       3.3009     -0.00000
      7       3.8839     -0.00000
      8       5.3548     -0.00000
      9       6.8486     -0.00000
     10       7.4093      0.00000
     11       8.1023      0.00000
     12       9.9241      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7284      1.00000
      2      -3.6478      1.00000
      3      -2.0137      1.00000
      4      -0.3844      1.00000
      5       0.4936      1.00000
      6       3.3009     -0.00000
      7       3.8839     -0.00000
      8       5.3548     -0.00000
      9       6.8486     -0.00000
     10       7.4093      0.00000
     11       8.1023      0.00000
     12       9.9241      0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7284      1.00000
      2      -3.6478      1.00000
      3      -2.0137      1.00000
      4      -0.3844      1.00000
      5       0.4936      1.00000
      6       3.3009     -0.00000
      7       3.8839     -0.00000
      8       5.3548     -0.00000
      9       6.8486     -0.00000
     10       7.4093      0.00000
     11       8.1023      0.00000
     12       9.9241      0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7284      1.00000
      2      -3.6478      1.00000
      3      -2.0137      1.00000
      4      -0.3844      1.00000
      5       0.4936      1.00000
      6       3.3009     -0.00000
      7       3.8839     -0.00000
      8       5.3548     -0.00000
      9       6.8486     -0.00000
     10       7.4093      0.00000
     11       8.1023      0.00000
     12       9.9241      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2050      1.00000
      2      -4.1091      1.00000
      3      -0.8328      1.00000
      4       1.1084      1.00000
      5       1.4498      1.01542
      6       2.9351     -0.00000
      7       3.5124     -0.00000
      8       3.8460     -0.00000
      9       6.4982     -0.00000
     10       6.8455     -0.00000
     11       7.3785      0.00000
     12       9.6589      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.2050      1.00000
      2      -4.1091      1.00000
      3      -0.8328      1.00000
      4       1.1084      1.00000
      5       1.4498      1.01542
      6       2.9351     -0.00000
      7       3.5124     -0.00000
      8       3.8460     -0.00000
      9       6.4982     -0.00000
     10       6.8455     -0.00000
     11       7.3785      0.00000
     12       9.6589      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2050      1.00000
      2      -4.1091      1.00000
      3      -0.8328      1.00000
      4       1.1084      1.00000
      5       1.4498      1.01542
      6       2.9351     -0.00000
      7       3.5124     -0.00000
      8       3.8460     -0.00000
      9       6.4982     -0.00000
     10       6.8455     -0.00000
     11       7.3785      0.00000
     12       9.6589      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.9316      1.00000
      2      -2.9188      1.00000
      3      -1.1913      1.00000
      4      -0.4211      1.00000
      5       0.6637      1.00000
      6       2.1203     -0.02393
      7       3.1041     -0.00000
      8       3.4802     -0.00000
      9       6.0565     -0.00000
     10       6.3541     -0.00000
     11       6.5623     -0.00000
     12       9.1940      0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9316      1.00000
      2      -2.9188      1.00000
      3      -1.1913      1.00000
      4      -0.4211      1.00000
      5       0.6637      1.00000
      6       2.1203     -0.02393
      7       3.1041     -0.00000
      8       3.4802     -0.00000
      9       6.0565     -0.00000
     10       6.3541     -0.00000
     11       6.5623     -0.00000
     12       9.1940      0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9316      1.00000
      2      -2.9188      1.00000
      3      -1.1913      1.00000
      4      -0.4211      1.00000
      5       0.6637      1.00000
      6       2.1203     -0.02393
      7       3.1041     -0.00000
      8       3.4802     -0.00000
      9       6.0565     -0.00000
     10       6.3541     -0.00000
     11       6.5623     -0.00000
     12       9.1940      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
  8.115  13.854  -0.000  -0.003   0.000  -0.000  -0.008   0.000
 13.854  23.647  -0.000  -0.004   0.000  -0.000  -0.013   0.000
 -0.000  -0.000   1.878   0.000   0.000   5.471   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.473   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.471
 -0.000  -0.000   5.471   0.000   0.000  15.798   0.000   0.000
 -0.008  -0.013   0.000   5.473   0.000   0.000  15.803   0.000
  0.000   0.000   0.000   0.000   5.471   0.000   0.000  15.798
 pseudopotential strength for first ion, spin component:           2
  8.115  13.854   0.000  -0.003   0.000   0.000  -0.008   0.000
 13.854  23.647   0.000  -0.004   0.000   0.000  -0.013   0.000
  0.000   0.000   1.878   0.000   0.000   5.471   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.473   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.471
  0.000   0.000   5.471   0.000   0.000  15.798   0.000   0.000
 -0.008  -0.013   0.000   5.473   0.000   0.000  15.803   0.000
  0.000   0.000   0.000   0.000   5.471   0.000   0.000  15.798
 total augmentation occupancy for first ion, spin component:           1
116.656 -62.305   0.000  -0.141  -0.000  -0.000  -0.016   0.000
-62.305  33.277  -0.000   0.066   0.000   0.000   0.010  -0.000
  0.000  -0.000   2.056  -0.000  -0.000  -0.319   0.000   0.000
 -0.141   0.066  -0.000   1.774  -0.000  -0.000  -0.272   0.000
 -0.000   0.000  -0.000  -0.000   2.056   0.000   0.000  -0.319
 -0.000   0.000  -0.319  -0.000   0.000   0.050   0.000  -0.000
 -0.016   0.010   0.000  -0.272   0.000   0.000   0.042  -0.000
  0.000  -0.000   0.000   0.000  -0.319  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   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      0.0007: real time      0.0007
    FORHF :  cpu time     17.7203: real time     17.7858
    FORNL :  cpu time      0.1431: real time      0.1441
    FORCOR:  cpu time      1.1385: real time      1.1410
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.198E-05 0.250E-05 0.121E+03   -.917E-13 -.536E-13 -.120E+03   0.159E-05 -.240E-05 -.121E+01
   -.113E-05 -.152E-05 0.267E+00   0.145E-12 0.837E-13 -.215E+00   0.766E-06 0.984E-06 -.869E-01
   0.176E-05 0.390E-06 -.121E+03   -.507E-13 -.307E-13 0.120E+03   -.599E-06 0.637E-06 0.133E+01
 -----------------------------------------------------------------------------------------------
   -.211E-05 0.103E-05 -.187E-01   0.258E-14 -.536E-15 0.142E-13   0.176E-05 -.781E-06 0.291E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000000      0.088621
      2.85746      1.64976      2.33064        -0.000000     -0.000001     -0.036480
      0.00000      0.00000      4.64522         0.000001      0.000001     -0.052141
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.011897


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.13838491 eV

  energy  without entropy=       -8.13778157  energy(sigma->0) =       -8.13818379
 
 d Force = 0.1164550E-02[ 0.871E-03, 0.146E-02]  d Energy = 0.1269937E-02-0.105E-03
 d Force =-0.1794663E+01[-0.180E+01,-0.179E+01]  d Ewald  =-0.1794664E+01 0.944E-06


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


    POTLOK:  cpu time      1.1405: real time      1.1431


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.195E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.4007
 eigenvalue spectrum of G is  5.4007


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


    WAVPRE:  cpu time      0.0034: real time      0.0621
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0142: real time      0.0142
    POTLOK:  cpu time      1.1417: real time      1.1443
    EDDIAG:  cpu time     30.9848: real time     31.1018
    CHARGE:  cpu time      0.0518: real time      0.0521
 writing wavefunctions
     LOOP+:  cpu time    504.2387: real time    506.4349


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


    POTLOK:  cpu time      0.3548: real time      0.3558
    SETDIJ:  cpu time      0.7881: real time      0.7896
    TRIAL :  cpu time     31.0806: real time     31.1982
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0521: real time      0.0524
    --------------------------------------------
      LOOP:  cpu time     32.2786: real time     32.4681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1767397E-02  (-0.1078016E-02)
 number of electron       9.0000000 magnetization      -0.0000145
 augmentation part       -0.0024390 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       164.89485670
  -Hartree energ DENC   =      -331.18744455
  -exchange      EXHF   =        19.71668044
  -V(xc)+E(xc)   XCENC  =       -50.23705662
  PAW double counting   =     62720.58223838   -62660.01218884
  entropy T*S    EENTRO =        -0.00078541
  eigenvalues    EBANDS =       -33.11883170
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13660889 eV

  energy without entropy =       -8.13582348  energy(sigma->0) =       -8.13634708
  exchange ACFDT corr.  =        -0.00219842  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3545: real time      0.3555
    SETDIJ:  cpu time      0.7873: real time      0.7888
    TRIAL :  cpu time     31.2620: real time     31.3813
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0525: real time      0.0527
    --------------------------------------------
      LOOP:  cpu time     32.4578: real time     32.5798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8800816E-03  (-0.8461042E-03)
 number of electron       9.0000000 magnetization      -0.0000145
 augmentation part       -0.0024248 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       164.89485670
  -Hartree energ DENC   =      -331.37193374
  -exchange      EXHF   =        19.71861631
  -V(xc)+E(xc)   XCENC  =       -50.23642160
  PAW double counting   =     62728.30056744   -62667.73051381
  entropy T*S    EENTRO =        -0.00080966
  eigenvalues    EBANDS =       -32.93777108
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13748897 eV

  energy without entropy =       -8.13667931  energy(sigma->0) =       -8.13721908
  exchange ACFDT corr.  =        -0.00220973  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3551: real time      0.3561
    SETDIJ:  cpu time      0.7890: real time      0.7905
    TRIAL :  cpu time     31.3047: real time     31.4226
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0527: real time      0.0529
    --------------------------------------------
      LOOP:  cpu time     32.5030: real time     32.6237

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6537936E-03  (-0.4640097E-03)
 number of electron       9.0000000 magnetization      -0.0000145
 augmentation part       -0.0024117 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       164.89485670
  -Hartree energ DENC   =      -331.56154266
  -exchange      EXHF   =        19.72074720
  -V(xc)+E(xc)   XCENC  =       -50.23570330
  PAW double counting   =     62738.71671329   -62678.14667692
  entropy T*S    EENTRO =        -0.00081767
  eigenvalues    EBANDS =       -32.75162362
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13814276 eV

  energy without entropy =       -8.13732509  energy(sigma->0) =       -8.13787020
  exchange ACFDT corr.  =        -0.00222001  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3560
    SETDIJ:  cpu time      0.7886: real time      0.7900
    TRIAL :  cpu time     31.1640: real time     31.2803
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0524: real time      0.0527
    --------------------------------------------
      LOOP:  cpu time     32.3615: real time     32.4805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3566684E-03  (-0.2381695E-03)
 number of electron       9.0000000 magnetization      -0.0000145
 augmentation part       -0.0024023 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       164.89485670
  -Hartree energ DENC   =      -331.66548347
  -exchange      EXHF   =        19.72213908
  -V(xc)+E(xc)   XCENC  =       -50.23522411
  PAW double counting   =     62745.35327270   -62684.78322163
  entropy T*S    EENTRO =        -0.00081004
  eigenvalues    EBANDS =       -32.64991725
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13849943 eV

  energy without entropy =       -8.13768939  energy(sigma->0) =       -8.13822942
  exchange ACFDT corr.  =        -0.00222343  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3549: real time      0.3560
    SETDIJ:  cpu time      0.7880: real time      0.7894
    TRIAL :  cpu time     31.3377: real time     31.4545
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0525: real time      0.0527
    --------------------------------------------
      LOOP:  cpu time     32.5346: real time     32.6542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1883281E-03  (-0.1411697E-03)
 number of electron       9.0000000 magnetization      -0.0000144
 augmentation part       -0.0023957 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       164.89485670
  -Hartree energ DENC   =      -331.67998488
  -exchange      EXHF   =        19.72263542
  -V(xc)+E(xc)   XCENC  =       -50.23504490
  PAW double counting   =     62746.30621692   -62685.73608395
  entropy T*S    EENTRO =        -0.00079482
  eigenvalues    EBANDS =       -32.63636923
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13868776 eV

  energy without entropy =       -8.13789294  energy(sigma->0) =       -8.13842282
  exchange ACFDT corr.  =        -0.00222029  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3549: real time      0.3559
    SETDIJ:  cpu time      0.7895: real time      0.7909
    TRIAL :  cpu time     31.1758: real time     31.2926
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0520: real time      0.0523
    --------------------------------------------
      LOOP:  cpu time     32.3737: real time     32.4932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1159894E-03  (-0.8496208E-04)
 number of electron       9.0000000 magnetization      -0.0000142
 augmentation part       -0.0023911 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       164.89485670
  -Hartree energ DENC   =      -331.64505240
  -exchange      EXHF   =        19.72253617
  -V(xc)+E(xc)   XCENC  =       -50.23506758
  PAW double counting   =     62743.94284752   -62683.37267529
  entropy T*S    EENTRO =        -0.00078055
  eigenvalues    EBANDS =       -32.67135026
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13880375 eV

  energy without entropy =       -8.13802319  energy(sigma->0) =       -8.13854356
  exchange ACFDT corr.  =        -0.00221398  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3547: real time      0.3559
    SETDIJ:  cpu time      0.7894: real time      0.7908
    TRIAL :  cpu time     31.2725: real time     31.3895
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0523: real time      0.0525
    --------------------------------------------
      LOOP:  cpu time     32.4703: real time     32.5902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6812660E-04  (-0.4894554E-04)
 number of electron       9.0000000 magnetization      -0.0000141
 augmentation part       -0.0023879 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       164.89485670
  -Hartree energ DENC   =      -331.60316511
  -exchange      EXHF   =        19.72223910
  -V(xc)+E(xc)   XCENC  =       -50.23515914
  PAW double counting   =     62740.43369913   -62679.86349920
  entropy T*S    EENTRO =        -0.00077184
  eigenvalues    EBANDS =       -32.71295902
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13887187 eV

  energy without entropy =       -8.13810004  energy(sigma->0) =       -8.13861459
  exchange ACFDT corr.  =        -0.00220804  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3538: real time      0.3548
    SETDIJ:  cpu time      0.7881: real time      0.7895
    TRIAL :  cpu time     31.2998: real time     31.4180
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0521: real time      0.0524
    --------------------------------------------
      LOOP:  cpu time     32.4952: real time     32.6162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4131547E-04  (-0.3506062E-04)
 number of electron       9.0000000 magnetization      -0.0000139
 augmentation part       -0.0023859 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       164.89485670
  -Hartree energ DENC   =      -331.57820670
  -exchange      EXHF   =        19.72200511
  -V(xc)+E(xc)   XCENC  =       -50.23523336
  PAW double counting   =     62737.02303690   -62676.45281266
  entropy T*S    EENTRO =        -0.00076860
  eigenvalues    EBANDS =       -32.73768356
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13891319 eV

  energy without entropy =       -8.13814459  energy(sigma->0) =       -8.13865699
  exchange ACFDT corr.  =        -0.00220443  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3551: real time      0.3561
    SETDIJ:  cpu time      0.7877: real time      0.7892
    TRIAL :  cpu time     31.2806: real time     31.3980
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0518: real time      0.0521
    --------------------------------------------
      LOOP:  cpu time     32.4767: real time     32.5968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3034756E-04  (-0.2512015E-04)
 number of electron       9.0000000 magnetization      -0.0000138
 augmentation part       -0.0023849 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       164.89485670
  -Hartree energ DENC   =      -331.57338300
  -exchange      EXHF   =        19.72190962
  -V(xc)+E(xc)   XCENC  =       -50.23526606
  PAW double counting   =     62734.20147462   -62673.63124554
  entropy T*S    EENTRO =        -0.00076835
  eigenvalues    EBANDS =       -32.74241749
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13894354 eV

  energy without entropy =       -8.13817519  energy(sigma->0) =       -8.13868742
  exchange ACFDT corr.  =        -0.00220311  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3552: real time      0.3563
    SETDIJ:  cpu time      0.7882: real time      0.7897
    TRIAL :  cpu time     31.1049: real time     31.2210
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0522: real time      0.0525
    --------------------------------------------
      LOOP:  cpu time     32.3021: real time     32.4210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2180398E-04  (-0.1750926E-04)
 number of electron       9.0000000 magnetization      -0.0000136
 augmentation part       -0.0023845 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       164.89485670
  -Hartree energ DENC   =      -331.58037770
  -exchange      EXHF   =        19.72191749
  -V(xc)+E(xc)   XCENC  =       -50.23526706
  PAW double counting   =     62731.87912854   -62671.30891890
  entropy T*S    EENTRO =        -0.00076863
  eigenvalues    EBANDS =       -32.73543228
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13896534 eV

  energy without entropy =       -8.13819671  energy(sigma->0) =       -8.13870913
  exchange ACFDT corr.  =        -0.00220304  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.3549: real time      0.3559
    SETDIJ:  cpu time      0.7907: real time      0.7921
    TRIAL :  cpu time     31.2153: real time     31.3341
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0520: real time      0.0523
    --------------------------------------------
      LOOP:  cpu time     32.4144: real time     32.5358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1515351E-04  (-0.1125422E-04)
 number of electron       9.0000000 magnetization      -0.0000134
 augmentation part       -0.0023841 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       164.89485670
  -Hartree energ DENC   =      -331.58934477
  -exchange      EXHF   =        19.72196659
  -V(xc)+E(xc)   XCENC  =       -50.23525380
  PAW double counting   =     62729.89678007   -62669.32656452
  entropy T*S    EENTRO =        -0.00076823
  eigenvalues    EBANDS =       -32.72654836
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13898049 eV

  energy without entropy =       -8.13821226  energy(sigma->0) =       -8.13872442
  exchange ACFDT corr.  =        -0.00220317  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.3551: real time      0.3562
    SETDIJ:  cpu time      0.7883: real time      0.7897
    TRIAL :  cpu time     31.1957: real time     31.3134
    CORREC:  cpu time      0.0010: real time      0.0010
    EDDIAG:  cpu time     31.2011: real time     31.3191
    CHARGE:  cpu time      0.0521: real time      0.0524
    --------------------------------------------
      LOOP:  cpu time     63.5938: real time     63.8322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9686079E-05  (-0.6887890E-05)
 number of electron       9.0000000 magnetization      -0.0000132
 augmentation part       -0.0023833 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       164.89485670
  -Hartree energ DENC   =      -331.59463891
  -exchange      EXHF   =        19.72203071
  -V(xc)+E(xc)   XCENC  =       -50.23524014
  PAW double counting   =     62728.79187020   -62668.22166529
  entropy T*S    EENTRO =        -0.00076710
  eigenvalues    EBANDS =       -32.72131176
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13899018 eV

  energy without entropy =       -8.13822308  energy(sigma->0) =       -8.13873448
  exchange ACFDT corr.  =        -0.00220301  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8712


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.3082       2 -71.0120       3 -71.2935
 
 
 
 E-fermi :   1.7988     XC(G=0):  -4.3885     alpha+bet : -7.1006

 Fermi energy:         1.7987719081

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8638      1.00000
      2      -9.8165      1.00000
      3      -6.4657      1.00000
      4      -2.3504      1.00000
      5       2.4458     -0.00002
      6       4.8957     -0.00000
      7       5.2445     -0.00000
      8       9.1576      0.00000
      9       9.4168      0.00000
     10      14.9181      0.00000
     11      14.9199      0.00000
     12      15.0456      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3953      1.00000
      2      -9.3442      1.00000
      3      -5.9872      1.00000
      4      -1.8835      1.00000
      5       2.8439     -0.00000
      6       5.2782     -0.00000
      7       5.6249     -0.00000
      8       9.3889      0.00000
      9       9.7445      0.00000
     10      10.4553      0.00000
     11      11.8709      0.00000
     12      12.4962      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.3953      1.00000
      2      -9.3442      1.00000
      3      -5.9872      1.00000
      4      -1.8835      1.00000
      5       2.8439     -0.00000
      6       5.2782     -0.00000
      7       5.6249     -0.00000
      8       9.3889      0.00000
      9       9.7445      0.00000
     10      10.4553      0.00000
     11      11.8709      0.00000
     12      12.4962      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.3953      1.00000
      2      -9.3442      1.00000
      3      -5.9872      1.00000
      4      -1.8835      1.00000
      5       2.8439     -0.00000
      6       5.2782     -0.00000
      7       5.6249     -0.00000
      8       9.3889      0.00000
      9       9.7445      0.00000
     10      10.4553      0.00000
     11      11.8709      0.00000
     12      12.4962      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9885      1.00000
      2      -7.9237      1.00000
      3      -4.5480      1.00000
      4      -0.4814      1.00000
      5       3.8954     -0.00000
      6       5.0340     -0.00000
      7       6.5008     -0.00000
      8       6.8134     -0.00000
      9       6.8958     -0.00000
     10       9.5946      0.00000
     11      10.6443      0.00000
     12      10.6656      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9885      1.00000
      2      -7.9237      1.00000
      3      -4.5480      1.00000
      4      -0.4814      1.00000
      5       3.8954     -0.00000
      6       5.0340     -0.00000
      7       6.5008     -0.00000
      8       6.8134     -0.00000
      9       6.8958     -0.00000
     10       9.5946      0.00000
     11      10.6443      0.00000
     12      10.6656      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9885      1.00000
      2      -7.9237      1.00000
      3      -4.5480      1.00000
      4      -0.4814      1.00000
      5       3.8954     -0.00000
      6       5.0340     -0.00000
      7       6.5008     -0.00000
      8       6.8134     -0.00000
      9       6.8958     -0.00000
     10       9.5946      0.00000
     11      10.6443      0.00000
     12      10.6656      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.6364      1.00000
      2      -5.5490      1.00000
      3      -2.2017      1.00000
      4      -0.0790      1.00000
      5       1.8391      0.33542
      6       2.2426     -0.00375
      7       5.2687     -0.00000
      8       6.1059     -0.00000
      9       8.3853      0.00000
     10       8.5952      0.00000
     11       8.9090      0.00000
     12       9.5401      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6364      1.00000
      2      -5.5490      1.00000
      3      -2.2017      1.00000
      4      -0.0790      1.00000
      5       1.8391      0.33544
      6       2.2426     -0.00375
      7       5.2687     -0.00000
      8       6.1059     -0.00000
      9       8.3853      0.00000
     10       8.5945      0.00000
     11       8.9084      0.00000
     12       9.5401      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6364      1.00000
      2      -5.5490      1.00000
      3      -2.2017      1.00000
      4      -0.0790      1.00000
      5       1.8391      0.33543
      6       2.2426     -0.00375
      7       5.2687     -0.00000
      8       6.1059     -0.00000
      9       8.3853      0.00000
     10       8.5947      0.00000
     11       8.9084      0.00000
     12       9.5401      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3419      1.00000
      2      -4.3254      1.00000
      3      -2.5673      1.00000
      4      -1.8496      1.00000
      5       1.1022      1.00000
      6       1.4852      1.02432
      7       5.0144     -0.00000
      8       5.0530     -0.00000
      9       8.7602      0.00000
     10       8.8081      0.00000
     11       9.1595      0.00000
     12      10.8480      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3419      1.00000
      2      -4.3254      1.00000
      3      -2.5673      1.00000
      4      -1.8496      1.00000
      5       1.1022      1.00000
      6       1.4852      1.02432
      7       5.0144     -0.00000
      8       5.0530     -0.00000
      9       8.7602      0.00000
     10       8.8081      0.00000
     11       9.1595      0.00000
     12      10.8480      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3419      1.00000
      2      -4.3254      1.00000
      3      -2.5673      1.00000
      4      -1.8496      1.00000
      5       1.1022      1.00000
      6       1.4852      1.02432
      7       5.0144     -0.00000
      8       5.0530     -0.00000
      9       8.7602      0.00000
     10       8.8081      0.00000
     11       9.1595      0.00000
     12      10.8480      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4578      1.00000
      2      -8.3977      1.00000
      3      -5.0273      1.00000
      4      -0.9467      1.00000
      5       3.6177     -0.00000
      6       5.9891     -0.00000
      7       6.3511     -0.00000
      8       7.8369      0.00000
      9       8.0056      0.00000
     10       9.2848      0.00000
     11       9.8618      0.00000
     12      10.3401      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.4578      1.00000
      2      -8.3977      1.00000
      3      -5.0273      1.00000
      4      -0.9467      1.00000
      5       3.6177     -0.00000
      6       5.9891     -0.00000
      7       6.3511     -0.00000
      8       7.8369      0.00000
      9       8.0056      0.00000
     10       9.2848      0.00000
     11       9.8618      0.00000
     12      10.3401      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4578      1.00000
      2      -8.3977      1.00000
      3      -5.0273      1.00000
      4      -0.9467      1.00000
      5       3.6177     -0.00000
      6       5.9891     -0.00000
      7       6.3511     -0.00000
      8       7.8369      0.00000
      9       8.0056      0.00000
     10       9.2848      0.00000
     11       9.8618      0.00000
     12      10.3402      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.5798      1.00000
      2      -6.4982      1.00000
      3      -3.1111      1.00000
      4       0.8511      1.00000
      5       2.7393     -0.00000
      6       4.6215     -0.00000
      7       5.2888     -0.00000
      8       6.2133     -0.00000
      9       7.4598      0.00000
     10       7.8168      0.00000
     11       8.0526      0.00000
     12       8.4054      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.5798      1.00000
      2      -6.4982      1.00000
      3      -3.1111      1.00000
      4       0.8511      1.00000
      5       2.7393     -0.00000
      6       4.6215     -0.00000
      7       5.2888     -0.00000
      8       6.2133     -0.00000
      9       7.4598      0.00000
     10       7.8168      0.00000
     11       8.0526      0.00000
     12       8.4054      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.5798      1.00000
      2      -6.4982      1.00000
      3      -3.1111      1.00000
      4       0.8511      1.00000
      5       2.7393     -0.00000
      6       4.6215     -0.00000
      7       5.2888     -0.00000
      8       6.2133     -0.00000
      9       7.4598      0.00000
     10       7.8168      0.00000
     11       8.0526      0.00000
     12       8.4054      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.5798      1.00000
      2      -6.4982      1.00000
      3      -3.1111      1.00000
      4       0.8511      1.00000
      5       2.7393     -0.00000
      6       4.6215     -0.00000
      7       5.2888     -0.00000
      8       6.2133     -0.00000
      9       7.4598      0.00000
     10       7.8168      0.00000
     11       8.0526      0.00000
     12       8.4054      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.5798      1.00000
      2      -6.4982      1.00000
      3      -3.1111      1.00000
      4       0.8511      1.00000
      5       2.7393     -0.00000
      6       4.6215     -0.00000
      7       5.2888     -0.00000
      8       6.2133     -0.00000
      9       7.4598      0.00000
     10       7.8168      0.00000
     11       8.0526      0.00000
     12       8.4054      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.5798      1.00000
      2      -6.4982      1.00000
      3      -3.1111      1.00000
      4       0.8511      1.00000
      5       2.7393     -0.00000
      6       4.6215     -0.00000
      7       5.2888     -0.00000
      8       6.2133     -0.00000
      9       7.4598      0.00000
     10       7.8168      0.00000
     11       8.0526      0.00000
     12       8.4054      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7525      1.00000
      2      -3.6605      1.00000
      3      -2.0370      1.00000
      4      -0.3851      1.00000
      5       0.4879      1.00000
      6       3.3015     -0.00000
      7       3.8878     -0.00000
      8       5.3353     -0.00000
      9       6.8491     -0.00000
     10       7.4031      0.00000
     11       8.1116      0.00000
     12       9.9224      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7525      1.00000
      2      -3.6605      1.00000
      3      -2.0370      1.00000
      4      -0.3851      1.00000
      5       0.4879      1.00000
      6       3.3015     -0.00000
      7       3.8878     -0.00000
      8       5.3353     -0.00000
      9       6.8491     -0.00000
     10       7.4031      0.00000
     11       8.1116      0.00000
     12       9.9224      0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7525      1.00000
      2      -3.6605      1.00000
      3      -2.0370      1.00000
      4      -0.3851      1.00000
      5       0.4879      1.00000
      6       3.3015     -0.00000
      7       3.8878     -0.00000
      8       5.3353     -0.00000
      9       6.8491     -0.00000
     10       7.4031      0.00000
     11       8.1116      0.00000
     12       9.9224      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7525      1.00000
      2      -3.6605      1.00000
      3      -2.0370      1.00000
      4      -0.3851      1.00000
      5       0.4879      1.00000
      6       3.3015     -0.00000
      7       3.8878     -0.00000
      8       5.3353     -0.00000
      9       6.8491     -0.00000
     10       7.4031      0.00000
     11       8.1116      0.00000
     12       9.9224      0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7525      1.00000
      2      -3.6605      1.00000
      3      -2.0370      1.00000
      4      -0.3851      1.00000
      5       0.4879      1.00000
      6       3.3015     -0.00000
      7       3.8878     -0.00000
      8       5.3353     -0.00000
      9       6.8491     -0.00000
     10       7.4031      0.00000
     11       8.1116      0.00000
     12       9.9224      0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7525      1.00000
      2      -3.6605      1.00000
      3      -2.0370      1.00000
      4      -0.3851      1.00000
      5       0.4879      1.00000
      6       3.3015     -0.00000
      7       3.8878     -0.00000
      8       5.3353     -0.00000
      9       6.8491     -0.00000
     10       7.4031      0.00000
     11       8.1116      0.00000
     12       9.9224      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2290      1.00000
      2      -4.1215      1.00000
      3      -0.8296      1.00000
      4       1.0851      1.00000
      5       1.4296      1.01252
      6       2.9232     -0.00000
      7       3.5108     -0.00000
      8       3.8369     -0.00000
      9       6.5046     -0.00000
     10       6.8528     -0.00000
     11       7.3925      0.00000
     12       9.6508      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.2290      1.00000
      2      -4.1215      1.00000
      3      -0.8296      1.00000
      4       1.0851      1.00000
      5       1.4296      1.01252
      6       2.9232     -0.00000
      7       3.5108     -0.00000
      8       3.8369     -0.00000
      9       6.5046     -0.00000
     10       6.8528     -0.00000
     11       7.3925      0.00000
     12       9.6508      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2290      1.00000
      2      -4.1215      1.00000
      3      -0.8296      1.00000
      4       1.0851      1.00000
      5       1.4296      1.01252
      6       2.9232     -0.00000
      7       3.5108     -0.00000
      8       3.8369     -0.00000
      9       6.5046     -0.00000
     10       6.8528     -0.00000
     11       7.3925      0.00000
     12       9.6508      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.9564      1.00000
      2      -2.9423      1.00000
      3      -1.2057      1.00000
      4      -0.4315      1.00000
      5       0.6412      1.00000
      6       2.1192     -0.02310
      7       3.1104     -0.00000
      8       3.4762     -0.00000
      9       6.0589     -0.00000
     10       6.3568     -0.00000
     11       6.5674     -0.00000
     12       9.2013      0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9564      1.00000
      2      -2.9423      1.00000
      3      -1.2057      1.00000
      4      -0.4315      1.00000
      5       0.6412      1.00000
      6       2.1192     -0.02310
      7       3.1104     -0.00000
      8       3.4762     -0.00000
      9       6.0589     -0.00000
     10       6.3568     -0.00000
     11       6.5674     -0.00000
     12       9.2013      0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9564      1.00000
      2      -2.9423      1.00000
      3      -1.2057      1.00000
      4      -0.4315      1.00000
      5       0.6412      1.00000
      6       2.1192     -0.02310
      7       3.1104     -0.00000
      8       3.4762     -0.00000
      9       6.0589     -0.00000
     10       6.3568     -0.00000
     11       6.5674     -0.00000
     12       9.2013      0.00000
 Fermi energy:         1.7987719081

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8638      1.00000
      2      -9.8165      1.00000
      3      -6.4657      1.00000
      4      -2.3504      1.00000
      5       2.4458     -0.00002
      6       4.8957     -0.00000
      7       5.2445     -0.00000
      8       9.1576      0.00000
      9       9.4168      0.00000
     10      14.9181      0.00000
     11      14.9191      0.00000
     12      15.0456      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3953      1.00000
      2      -9.3442      1.00000
      3      -5.9872      1.00000
      4      -1.8836      1.00000
      5       2.8439     -0.00000
      6       5.2782     -0.00000
      7       5.6248     -0.00000
      8       9.3889      0.00000
      9       9.7445      0.00000
     10      10.4553      0.00000
     11      11.8709      0.00000
     12      12.4961      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.3953      1.00000
      2      -9.3442      1.00000
      3      -5.9872      1.00000
      4      -1.8836      1.00000
      5       2.8439     -0.00000
      6       5.2782     -0.00000
      7       5.6248     -0.00000
      8       9.3889      0.00000
      9       9.7445      0.00000
     10      10.4553      0.00000
     11      11.8709      0.00000
     12      12.4961      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.3953      1.00000
      2      -9.3442      1.00000
      3      -5.9872      1.00000
      4      -1.8836      1.00000
      5       2.8439     -0.00000
      6       5.2782     -0.00000
      7       5.6248     -0.00000
      8       9.3889      0.00000
      9       9.7445      0.00000
     10      10.4553      0.00000
     11      11.8709      0.00000
     12      12.4961      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9885      1.00000
      2      -7.9237      1.00000
      3      -4.5480      1.00000
      4      -0.4814      1.00000
      5       3.8954     -0.00000
      6       5.0340     -0.00000
      7       6.5008     -0.00000
      8       6.8134     -0.00000
      9       6.8958     -0.00000
     10       9.5945      0.00000
     11      10.6444      0.00000
     12      10.6656      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9885      1.00000
      2      -7.9237      1.00000
      3      -4.5480      1.00000
      4      -0.4814      1.00000
      5       3.8954     -0.00000
      6       5.0340     -0.00000
      7       6.5008     -0.00000
      8       6.8134     -0.00000
      9       6.8958     -0.00000
     10       9.5945      0.00000
     11      10.6444      0.00000
     12      10.6656      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9885      1.00000
      2      -7.9237      1.00000
      3      -4.5480      1.00000
      4      -0.4814      1.00000
      5       3.8954     -0.00000
      6       5.0340     -0.00000
      7       6.5008     -0.00000
      8       6.8134     -0.00000
      9       6.8958     -0.00000
     10       9.5945      0.00000
     11      10.6444      0.00000
     12      10.6656      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.6364      1.00000
      2      -5.5490      1.00000
      3      -2.2017      1.00000
      4      -0.0790      1.00000
      5       1.8391      0.33558
      6       2.2426     -0.00375
      7       5.2687     -0.00000
      8       6.1058     -0.00000
      9       8.3853      0.00000
     10       8.5944      0.00000
     11       8.9077      0.00000
     12       9.5401      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6364      1.00000
      2      -5.5490      1.00000
      3      -2.2017      1.00000
      4      -0.0790      1.00000
      5       1.8391      0.33558
      6       2.2426     -0.00375
      7       5.2687     -0.00000
      8       6.1058     -0.00000
      9       8.3853      0.00000
     10       8.5944      0.00000
     11       8.9077      0.00000
     12       9.5401      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6364      1.00000
      2      -5.5490      1.00000
      3      -2.2017      1.00000
      4      -0.0790      1.00000
      5       1.8391      0.33557
      6       2.2426     -0.00375
      7       5.2687     -0.00000
      8       6.1058     -0.00000
      9       8.3853      0.00000
     10       8.5944      0.00000
     11       8.9077      0.00000
     12       9.5401      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3419      1.00000
      2      -4.3254      1.00000
      3      -2.5673      1.00000
      4      -1.8496      1.00000
      5       1.1022      1.00000
      6       1.4852      1.02432
      7       5.0144     -0.00000
      8       5.0529     -0.00000
      9       8.7602      0.00000
     10       8.8081      0.00000
     11       9.1595      0.00000
     12      10.8480      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3419      1.00000
      2      -4.3254      1.00000
      3      -2.5673      1.00000
      4      -1.8496      1.00000
      5       1.1022      1.00000
      6       1.4852      1.02432
      7       5.0144     -0.00000
      8       5.0529     -0.00000
      9       8.7602      0.00000
     10       8.8081      0.00000
     11       9.1595      0.00000
     12      10.8480      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3419      1.00000
      2      -4.3254      1.00000
      3      -2.5673      1.00000
      4      -1.8496      1.00000
      5       1.1022      1.00000
      6       1.4852      1.02432
      7       5.0144     -0.00000
      8       5.0529     -0.00000
      9       8.7602      0.00000
     10       8.8081      0.00000
     11       9.1595      0.00000
     12      10.8480      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4578      1.00000
      2      -8.3977      1.00000
      3      -5.0274      1.00000
      4      -0.9467      1.00000
      5       3.6177     -0.00000
      6       5.9891     -0.00000
      7       6.3511     -0.00000
      8       7.8369      0.00000
      9       8.0056      0.00000
     10       9.2848      0.00000
     11       9.8618      0.00000
     12      10.3401      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.4578      1.00000
      2      -8.3977      1.00000
      3      -5.0274      1.00000
      4      -0.9467      1.00000
      5       3.6177     -0.00000
      6       5.9891     -0.00000
      7       6.3511     -0.00000
      8       7.8369      0.00000
      9       8.0056      0.00000
     10       9.2848      0.00000
     11       9.8618      0.00000
     12      10.3401      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4578      1.00000
      2      -8.3977      1.00000
      3      -5.0274      1.00000
      4      -0.9467      1.00000
      5       3.6177     -0.00000
      6       5.9891     -0.00000
      7       6.3511     -0.00000
      8       7.8369      0.00000
      9       8.0056      0.00000
     10       9.2848      0.00000
     11       9.8618      0.00000
     12      10.3401      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.5798      1.00000
      2      -6.4982      1.00000
      3      -3.1111      1.00000
      4       0.8511      1.00000
      5       2.7393     -0.00000
      6       4.6215     -0.00000
      7       5.2888     -0.00000
      8       6.2133     -0.00000
      9       7.4598      0.00000
     10       7.8168      0.00000
     11       8.0526      0.00000
     12       8.4054      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.5798      1.00000
      2      -6.4982      1.00000
      3      -3.1111      1.00000
      4       0.8511      1.00000
      5       2.7393     -0.00000
      6       4.6215     -0.00000
      7       5.2888     -0.00000
      8       6.2133     -0.00000
      9       7.4598      0.00000
     10       7.8168      0.00000
     11       8.0526      0.00000
     12       8.4054      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.5798      1.00000
      2      -6.4982      1.00000
      3      -3.1111      1.00000
      4       0.8511      1.00000
      5       2.7393     -0.00000
      6       4.6215     -0.00000
      7       5.2888     -0.00000
      8       6.2133     -0.00000
      9       7.4598      0.00000
     10       7.8168      0.00000
     11       8.0526      0.00000
     12       8.4054      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.5798      1.00000
      2      -6.4982      1.00000
      3      -3.1111      1.00000
      4       0.8511      1.00000
      5       2.7393     -0.00000
      6       4.6215     -0.00000
      7       5.2888     -0.00000
      8       6.2133     -0.00000
      9       7.4598      0.00000
     10       7.8168      0.00000
     11       8.0526      0.00000
     12       8.4054      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.5798      1.00000
      2      -6.4982      1.00000
      3      -3.1111      1.00000
      4       0.8511      1.00000
      5       2.7393     -0.00000
      6       4.6215     -0.00000
      7       5.2888     -0.00000
      8       6.2133     -0.00000
      9       7.4598      0.00000
     10       7.8168      0.00000
     11       8.0526      0.00000
     12       8.4054      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.5798      1.00000
      2      -6.4982      1.00000
      3      -3.1111      1.00000
      4       0.8511      1.00000
      5       2.7393     -0.00000
      6       4.6215     -0.00000
      7       5.2888     -0.00000
      8       6.2133     -0.00000
      9       7.4598      0.00000
     10       7.8168      0.00000
     11       8.0526      0.00000
     12       8.4054      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7525      1.00000
      2      -3.6605      1.00000
      3      -2.0370      1.00000
      4      -0.3851      1.00000
      5       0.4879      1.00000
      6       3.3015     -0.00000
      7       3.8878     -0.00000
      8       5.3353     -0.00000
      9       6.8491     -0.00000
     10       7.4031      0.00000
     11       8.1116      0.00000
     12       9.9224      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7525      1.00000
      2      -3.6605      1.00000
      3      -2.0370      1.00000
      4      -0.3851      1.00000
      5       0.4879      1.00000
      6       3.3015     -0.00000
      7       3.8878     -0.00000
      8       5.3353     -0.00000
      9       6.8491     -0.00000
     10       7.4031      0.00000
     11       8.1116      0.00000
     12       9.9224      0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7525      1.00000
      2      -3.6605      1.00000
      3      -2.0370      1.00000
      4      -0.3851      1.00000
      5       0.4879      1.00000
      6       3.3015     -0.00000
      7       3.8878     -0.00000
      8       5.3353     -0.00000
      9       6.8491     -0.00000
     10       7.4031      0.00000
     11       8.1116      0.00000
     12       9.9224      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7525      1.00000
      2      -3.6605      1.00000
      3      -2.0370      1.00000
      4      -0.3851      1.00000
      5       0.4879      1.00000
      6       3.3015     -0.00000
      7       3.8878     -0.00000
      8       5.3353     -0.00000
      9       6.8491     -0.00000
     10       7.4031      0.00000
     11       8.1116      0.00000
     12       9.9224      0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7525      1.00000
      2      -3.6605      1.00000
      3      -2.0370      1.00000
      4      -0.3851      1.00000
      5       0.4879      1.00000
      6       3.3015     -0.00000
      7       3.8878     -0.00000
      8       5.3353     -0.00000
      9       6.8491     -0.00000
     10       7.4031      0.00000
     11       8.1116      0.00000
     12       9.9224      0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7525      1.00000
      2      -3.6605      1.00000
      3      -2.0370      1.00000
      4      -0.3851      1.00000
      5       0.4879      1.00000
      6       3.3015     -0.00000
      7       3.8878     -0.00000
      8       5.3353     -0.00000
      9       6.8491     -0.00000
     10       7.4031      0.00000
     11       8.1116      0.00000
     12       9.9224      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2290      1.00000
      2      -4.1215      1.00000
      3      -0.8297      1.00000
      4       1.0851      1.00000
      5       1.4296      1.01252
      6       2.9232     -0.00000
      7       3.5108     -0.00000
      8       3.8369     -0.00000
      9       6.5046     -0.00000
     10       6.8528     -0.00000
     11       7.3925      0.00000
     12       9.6508      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.2290      1.00000
      2      -4.1215      1.00000
      3      -0.8297      1.00000
      4       1.0851      1.00000
      5       1.4296      1.01252
      6       2.9232     -0.00000
      7       3.5108     -0.00000
      8       3.8369     -0.00000
      9       6.5046     -0.00000
     10       6.8528     -0.00000
     11       7.3925      0.00000
     12       9.6508      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2290      1.00000
      2      -4.1215      1.00000
      3      -0.8297      1.00000
      4       1.0851      1.00000
      5       1.4296      1.01252
      6       2.9232     -0.00000
      7       3.5108     -0.00000
      8       3.8369     -0.00000
      9       6.5046     -0.00000
     10       6.8528     -0.00000
     11       7.3925      0.00000
     12       9.6508      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.9564      1.00000
      2      -2.9424      1.00000
      3      -1.2057      1.00000
      4      -0.4315      1.00000
      5       0.6412      1.00000
      6       2.1192     -0.02310
      7       3.1104     -0.00000
      8       3.4761     -0.00000
      9       6.0589     -0.00000
     10       6.3568     -0.00000
     11       6.5674     -0.00000
     12       9.2013      0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9564      1.00000
      2      -2.9424      1.00000
      3      -1.2057      1.00000
      4      -0.4315      1.00000
      5       0.6412      1.00000
      6       2.1192     -0.02310
      7       3.1104     -0.00000
      8       3.4761     -0.00000
      9       6.0589     -0.00000
     10       6.3568     -0.00000
     11       6.5674     -0.00000
     12       9.2012      0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9564      1.00000
      2      -2.9424      1.00000
      3      -1.2057      1.00000
      4      -0.4315      1.00000
      5       0.6412      1.00000
      6       2.1192     -0.02310
      7       3.1104     -0.00000
      8       3.4761     -0.00000
      9       6.0589     -0.00000
     10       6.3568     -0.00000
     11       6.5674     -0.00000
     12       9.2013      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
  8.115  13.855   0.000  -0.003   0.000   0.000  -0.007   0.000
 13.855  23.648   0.000  -0.004   0.000   0.000  -0.013   0.000
  0.000   0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.473   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.472
  0.000   0.000   5.472   0.000   0.000  15.798   0.000   0.000
 -0.007  -0.013   0.000   5.473   0.000   0.000  15.803   0.000
  0.000   0.000   0.000   0.000   5.472   0.000   0.000  15.798
 pseudopotential strength for first ion, spin component:           2
  8.115  13.855   0.000  -0.003  -0.000   0.000  -0.007  -0.000
 13.855  23.648   0.000  -0.004  -0.000   0.000  -0.013  -0.000
  0.000   0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.473   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
  0.000   0.000   5.472   0.000   0.000  15.798   0.000   0.000
 -0.007  -0.013   0.000   5.473   0.000   0.000  15.803   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.798
 total augmentation occupancy for first ion, spin component:           1
116.652 -62.304   0.000  -0.133   0.000  -0.000  -0.017  -0.000
-62.304  33.277  -0.000   0.062  -0.000   0.000   0.011   0.000
  0.000  -0.000   2.056   0.000  -0.000  -0.319  -0.000   0.000
 -0.133   0.062   0.000   1.782  -0.000  -0.000  -0.273  -0.000
  0.000  -0.000  -0.000  -0.000   2.056   0.000  -0.000  -0.319
 -0.000   0.000  -0.319  -0.000   0.000   0.050   0.000  -0.000
 -0.017   0.011  -0.000  -0.273  -0.000   0.000   0.042   0.000
 -0.000   0.000   0.000  -0.000  -0.319  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   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      0.0007: real time      0.0007
    FORHF :  cpu time     17.7161: real time     17.7811
    FORNL :  cpu time      0.1433: real time      0.1444
    FORCOR:  cpu time      1.1420: real time      1.1444
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.511E-06 -.178E-06 0.121E+03   -.919E-13 -.544E-13 -.120E+03   -.773E-06 0.205E-06 -.123E+01
   0.226E-06 0.216E-06 0.311E+00   0.145E-12 0.828E-13 -.253E+00   0.747E-07 -.268E-08 -.100E+00
   -.168E-05 -.107E-05 -.122E+03   -.501E-13 -.289E-13 0.120E+03   0.152E-05 0.931E-06 0.137E+01
 -----------------------------------------------------------------------------------------------
   -.797E-06 -.989E-06 -.239E-01   0.258E-14 -.536E-15 0.000E+00   0.821E-06 0.113E-05 0.349E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000002     -0.000001      0.066056
      2.85746      1.64976      2.32662         0.000001      0.000000     -0.043517
      0.00000      0.00000      4.63432         0.000001      0.000000     -0.022540
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.012972


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.13899018 eV

  energy  without entropy=       -8.13822308  energy(sigma->0) =       -8.13873448
 
 d Force = 0.5677872E-03[ 0.421E-03, 0.715E-03]  d Energy = 0.6052740E-03-0.375E-04
 d Force =-0.1309648E+01[-0.131E+01,-0.131E+01]  d Ewald  =-0.1309648E+01 0.192E-06


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


    POTLOK:  cpu time      1.1438: real time      1.1463


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.116E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.5937
 eigenvalue spectrum of G is  6.5937


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


    WAVPRE:  cpu time      0.0031: real time      0.1690
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0142: real time      0.0143
    POTLOK:  cpu time      1.1453: real time      1.1477
    EDDIAG:  cpu time     31.0305: real time     31.1468
    CHARGE:  cpu time      0.0517: real time      0.0520
 writing wavefunctions
     LOOP+:  cpu time    472.8804: real time    475.0113


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


    POTLOK:  cpu time      0.3541: real time      0.3551
    SETDIJ:  cpu time      0.7896: real time      0.7911
    TRIAL :  cpu time     31.2296: real time     31.3488
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0521: real time      0.0524
    --------------------------------------------
      LOOP:  cpu time     32.4275: real time     32.5658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3676039E-03  (-0.2436709E-03)
 number of electron       9.0000000 magnetization      -0.0000121
 augmentation part       -0.0023744 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       165.46961842
  -Hartree energ DENC   =      -331.93996377
  -exchange      EXHF   =        19.72552381
  -V(xc)+E(xc)   XCENC  =       -50.23411697
  PAW double counting   =     62733.02583499   -62672.45603956
  entropy T*S    EENTRO =        -0.00083183
  eigenvalues    EBANDS =       -32.95454647
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13861289 eV

  energy without entropy =       -8.13778106  energy(sigma->0) =       -8.13833561
  exchange ACFDT corr.  =        -0.00222713  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3545: real time      0.3555
    SETDIJ:  cpu time      0.7882: real time      0.7896
    TRIAL :  cpu time     31.0261: real time     31.1426
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0530: real time      0.0533
    --------------------------------------------
      LOOP:  cpu time     32.2232: real time     32.3425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2080150E-03  (-0.2152589E-03)
 number of electron       9.0000000 magnetization      -0.0000120
 augmentation part       -0.0023685 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       165.46961842
  -Hartree energ DENC   =      -332.02661647
  -exchange      EXHF   =        19.72642246
  -V(xc)+E(xc)   XCENC  =       -50.23381915
  PAW double counting   =     62737.23945050   -62676.66966639
  entropy T*S    EENTRO =        -0.00084333
  eigenvalues    EBANDS =       -32.86927465
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13882090 eV

  energy without entropy =       -8.13797757  energy(sigma->0) =       -8.13853979
  exchange ACFDT corr.  =        -0.00223227  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3541: real time      0.3551
    SETDIJ:  cpu time      0.7903: real time      0.7918
    TRIAL :  cpu time     31.0421: real time     31.1586
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0527: real time      0.0530
    --------------------------------------------
      LOOP:  cpu time     32.2407: real time     32.3600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1737076E-03  (-0.1267586E-03)
 number of electron       9.0000000 magnetization      -0.0000118
 augmentation part       -0.0023633 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       165.46961842
  -Hartree energ DENC   =      -332.11579603
  -exchange      EXHF   =        19.72740975
  -V(xc)+E(xc)   XCENC  =       -50.23348369
  PAW double counting   =     62742.42688625   -62681.85713030
  entropy T*S    EENTRO =        -0.00084753
  eigenvalues    EBANDS =       -32.78155189
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13899461 eV

  energy without entropy =       -8.13814708  energy(sigma->0) =       -8.13871210
  exchange ACFDT corr.  =        -0.00223705  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3545: real time      0.3555
    SETDIJ:  cpu time      0.7883: real time      0.7898
    TRIAL :  cpu time     31.0933: real time     31.2103
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0530: real time      0.0532
    --------------------------------------------
      LOOP:  cpu time     32.2906: real time     32.4103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1021750E-03  (-0.7075568E-04)
 number of electron       9.0000000 magnetization      -0.0000117
 augmentation part       -0.0023596 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       165.46961842
  -Hartree energ DENC   =      -332.16484165
  -exchange      EXHF   =        19.72805142
  -V(xc)+E(xc)   XCENC  =       -50.23326241
  PAW double counting   =     62745.41659736   -62684.84680691
  entropy T*S    EENTRO =        -0.00084464
  eigenvalues    EBANDS =       -32.73350169
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13909679 eV

  energy without entropy =       -8.13825215  energy(sigma->0) =       -8.13881524
  exchange ACFDT corr.  =        -0.00223879  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3544: real time      0.3554
    SETDIJ:  cpu time      0.7890: real time      0.7904
    TRIAL :  cpu time     31.0872: real time     31.2039
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0523: real time      0.0526
    --------------------------------------------
      LOOP:  cpu time     32.2844: real time     32.4037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5858795E-04  (-0.4219376E-04)
 number of electron       9.0000000 magnetization      -0.0000115
 augmentation part       -0.0023570 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       165.46961842
  -Hartree energ DENC   =      -332.17182137
  -exchange      EXHF   =        19.72827570
  -V(xc)+E(xc)   XCENC  =       -50.23318107
  PAW double counting   =     62745.77833084   -62685.20850488
  entropy T*S    EENTRO =        -0.00083836
  eigenvalues    EBANDS =       -32.72692459
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13915538 eV

  energy without entropy =       -8.13831702  energy(sigma->0) =       -8.13887592
  exchange ACFDT corr.  =        -0.00223759  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3561
    SETDIJ:  cpu time      0.7862: real time      0.7877
    TRIAL :  cpu time     31.0582: real time     31.1753
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0524: real time      0.0527
    --------------------------------------------
      LOOP:  cpu time     32.2533: real time     32.3732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3548292E-04  (-0.2519372E-04)
 number of electron       9.0000000 magnetization      -0.0000114
 augmentation part       -0.0023556 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       165.46961842
  -Hartree energ DENC   =      -332.15559284
  -exchange      EXHF   =        19.72822576
  -V(xc)+E(xc)   XCENC  =       -50.23319270
  PAW double counting   =     62744.49895247   -62683.92911446
  entropy T*S    EENTRO =        -0.00083246
  eigenvalues    EBANDS =       -32.74314536
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13919086 eV

  energy without entropy =       -8.13835840  energy(sigma->0) =       -8.13891337
  exchange ACFDT corr.  =        -0.00223500  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3546: real time      0.3557
    SETDIJ:  cpu time      0.7897: real time      0.7911
    TRIAL :  cpu time     31.1436: real time     31.2605
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0529: real time      0.0532
    --------------------------------------------
      LOOP:  cpu time     32.3422: real time     32.4618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2122417E-04  (-0.1579282E-04)
 number of electron       9.0000000 magnetization      -0.0000112
 augmentation part       -0.0023550 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       165.46961842
  -Hartree energ DENC   =      -332.13617810
  -exchange      EXHF   =        19.72808779
  -V(xc)+E(xc)   XCENC  =       -50.23323491
  PAW double counting   =     62742.36144943   -62681.79161967
  entropy T*S    EENTRO =        -0.00082891
  eigenvalues    EBANDS =       -32.76239879
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13921208 eV

  energy without entropy =       -8.13838317  energy(sigma->0) =       -8.13893578
  exchange ACFDT corr.  =        -0.00223256  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3547: real time      0.3557
    SETDIJ:  cpu time      0.7875: real time      0.7890
    TRIAL :  cpu time     31.1321: real time     31.2489
    CORREC:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0528: real time      0.0531
    --------------------------------------------
      LOOP:  cpu time     32.3286: real time     32.4482

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1379246E-04  (-0.1153426E-04)
 number of electron       9.0000000 magnetization      -0.0000111
 augmentation part       -0.0023549 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       165.46961842
  -Hartree energ DENC   =      -332.12472489
  -exchange      EXHF   =        19.72798112
  -V(xc)+E(xc)   XCENC  =       -50.23326902
  PAW double counting   =     62739.85549138   -62679.28564826
  entropy T*S    EENTRO =        -0.00082770
  eigenvalues    EBANDS =       -32.77374192
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13922588 eV

  energy without entropy =       -8.13839818  energy(sigma->0) =       -8.13894998
  exchange ACFDT corr.  =        -0.00223110  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3541: real time      0.3551
    SETDIJ:  cpu time      0.7877: real time      0.7892
    TRIAL :  cpu time     31.0712: real time     31.1878
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0527: real time      0.0529
    --------------------------------------------
      LOOP:  cpu time     32.2671: real time     32.3865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1026729E-04  (-0.8567598E-05)
 number of electron       9.0000000 magnetization      -0.0000109
 augmentation part       -0.0023551 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       165.46961842
  -Hartree energ DENC   =      -332.12261930
  -exchange      EXHF   =        19.72793778
  -V(xc)+E(xc)   XCENC  =       -50.23328381
  PAW double counting   =     62737.47388644   -62676.90403328
  entropy T*S    EENTRO =        -0.00082774
  eigenvalues    EBANDS =       -32.77581093
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13923614 eV

  energy without entropy =       -8.13840840  energy(sigma->0) =       -8.13896023
  exchange ACFDT corr.  =        -0.00223061  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3554: real time      0.3564
    SETDIJ:  cpu time      0.7876: real time      0.7890
    TRIAL :  cpu time     31.2010: real time     31.3184
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     31.1296: real time     31.2468
    CHARGE:  cpu time      0.0519: real time      0.0522
    --------------------------------------------
      LOOP:  cpu time     63.5270: real time     63.7643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7618035E-05  (-0.6093923E-05)
 number of electron       9.0000000 magnetization      -0.0000108
 augmentation part       -0.0023554 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       165.46961842
  -Hartree energ DENC   =      -332.12587757
  -exchange      EXHF   =        19.72796056
  -V(xc)+E(xc)   XCENC  =       -50.23328407
  PAW double counting   =     62735.43038994   -62674.86054077
  entropy T*S    EENTRO =        -0.00082798
  eigenvalues    EBANDS =       -32.77255863
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13924376 eV

  energy without entropy =       -8.13841578  energy(sigma->0) =       -8.13896777
  exchange ACFDT corr.  =        -0.00223064  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8533


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.3093       2 -71.0170       3 -71.2944
 
 
 
 E-fermi :   1.7969     XC(G=0):  -4.3864     alpha+bet : -7.1006

 Fermi energy:         1.7968716757

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8754      1.00000
      2      -9.8220      1.00000
      3      -6.4634      1.00000
      4      -2.3507      1.00000
      5       2.4517     -0.00002
      6       4.8986     -0.00000
      7       5.2507     -0.00000
      8       9.1615      0.00000
      9       9.4212      0.00000
     10      14.9072      0.00000
     11      14.9087      0.00000
     12      15.0341      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4069      1.00000
      2      -9.3498      1.00000
      3      -5.9849      1.00000
      4      -1.8838      1.00000
      5       2.8498     -0.00000
      6       5.2811     -0.00000
      7       5.6310     -0.00000
      8       9.3902      0.00000
      9       9.7481      0.00000
     10      10.4480      0.00000
     11      11.8656      0.00000
     12      12.4849      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4069      1.00000
      2      -9.3498      1.00000
      3      -5.9849      1.00000
      4      -1.8838      1.00000
      5       2.8498     -0.00000
      6       5.2811     -0.00000
      7       5.6310     -0.00000
      8       9.3902      0.00000
      9       9.7481      0.00000
     10      10.4480      0.00000
     11      11.8656      0.00000
     12      12.4849      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4069      1.00000
      2      -9.3498      1.00000
      3      -5.9849      1.00000
      4      -1.8838      1.00000
      5       2.8498     -0.00000
      6       5.2811     -0.00000
      7       5.6310     -0.00000
      8       9.3902      0.00000
      9       9.7481      0.00000
     10      10.4480      0.00000
     11      11.8656      0.00000
     12      12.4849      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0002      1.00000
      2      -7.9293      1.00000
      3      -4.5457      1.00000
      4      -0.4816      1.00000
      5       3.8981     -0.00000
      6       5.0265     -0.00000
      7       6.5028     -0.00000
      8       6.8152     -0.00000
      9       6.8952     -0.00000
     10       9.5964      0.00000
     11      10.6454      0.00000
     12      10.6543      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0002      1.00000
      2      -7.9293      1.00000
      3      -4.5457      1.00000
      4      -0.4816      1.00000
      5       3.8981     -0.00000
      6       5.0265     -0.00000
      7       6.5028     -0.00000
      8       6.8152     -0.00000
      9       6.8952     -0.00000
     10       9.5964      0.00000
     11      10.6454      0.00000
     12      10.6543      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0002      1.00000
      2      -7.9293      1.00000
      3      -4.5457      1.00000
      4      -0.4816      1.00000
      5       3.8981     -0.00000
      6       5.0265     -0.00000
      7       6.5028     -0.00000
      8       6.8152     -0.00000
      9       6.8952     -0.00000
     10       9.5964      0.00000
     11      10.6454      0.00000
     12      10.6543      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.6481      1.00000
      2      -5.5548      1.00000
      3      -2.2001      1.00000
      4      -0.0897      1.00000
      5       1.8366      0.33565
      6       2.2392     -0.00381
      7       5.2708     -0.00000
      8       6.1115     -0.00000
      9       8.3880      0.00000
     10       8.5975      0.00000
     11       8.9095      0.00000
     12       9.5288      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6481      1.00000
      2      -5.5548      1.00000
      3      -2.2001      1.00000
      4      -0.0897      1.00000
      5       1.8366      0.33565
      6       2.2392     -0.00381
      7       5.2708     -0.00000
      8       6.1115     -0.00000
      9       8.3880      0.00000
     10       8.5975      0.00000
     11       8.9093      0.00000
     12       9.5288      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6481      1.00000
      2      -5.5548      1.00000
      3      -2.2001      1.00000
      4      -0.0897      1.00000
      5       1.8366      0.33565
      6       2.2392     -0.00381
      7       5.2708     -0.00000
      8       6.1115     -0.00000
      9       8.3880      0.00000
     10       8.5975      0.00000
     11       8.9094      0.00000
     12       9.5288      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3531      1.00000
      2      -4.3378      1.00000
      3      -2.5740      1.00000
      4      -1.8544      1.00000
      5       1.1043      1.00001
      6       1.4876      1.02551
      7       5.0138     -0.00000
      8       5.0537     -0.00000
      9       8.7662      0.00000
     10       8.8089      0.00000
     11       9.1482      0.00000
     12      10.8423      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3531      1.00000
      2      -4.3378      1.00000
      3      -2.5740      1.00000
      4      -1.8544      1.00000
      5       1.1043      1.00001
      6       1.4876      1.02551
      7       5.0138     -0.00000
      8       5.0537     -0.00000
      9       8.7662      0.00000
     10       8.8089      0.00000
     11       9.1482      0.00000
     12      10.8423      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3531      1.00000
      2      -4.3378      1.00000
      3      -2.5740      1.00000
      4      -1.8544      1.00000
      5       1.1043      1.00001
      6       1.4876      1.02551
      7       5.0138     -0.00000
      8       5.0537     -0.00000
      9       8.7662      0.00000
     10       8.8089      0.00000
     11       9.1482      0.00000
     12      10.8423      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4695      1.00000
      2      -8.4033      1.00000
      3      -5.0250      1.00000
      4      -0.9469      1.00000
      5       3.6231     -0.00000
      6       5.9913     -0.00000
      7       6.3564     -0.00000
      8       7.8263      0.00000
      9       7.9966      0.00000
     10       9.2786      0.00000
     11       9.8594      0.00000
     12      10.3439      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.4695      1.00000
      2      -8.4033      1.00000
      3      -5.0250      1.00000
      4      -0.9469      1.00000
      5       3.6231     -0.00000
      6       5.9913     -0.00000
      7       6.3564     -0.00000
      8       7.8263      0.00000
      9       7.9966      0.00000
     10       9.2786      0.00000
     11       9.8594      0.00000
     12      10.3439      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4695      1.00000
      2      -8.4033      1.00000
      3      -5.0250      1.00000
      4      -0.9469      1.00000
      5       3.6231     -0.00000
      6       5.9913     -0.00000
      7       6.3564     -0.00000
      8       7.8263      0.00000
      9       7.9966      0.00000
     10       9.2786      0.00000
     11       9.8594      0.00000
     12      10.3439      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.5915      1.00000
      2      -6.5039      1.00000
      3      -3.1090      1.00000
      4       0.8502      1.00000
      5       2.7290     -0.00000
      6       4.6168     -0.00000
      7       5.2900     -0.00000
      8       6.2064     -0.00000
      9       7.4621      0.00000
     10       7.8172      0.00000
     11       8.0574      0.00000
     12       8.4041      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.5915      1.00000
      2      -6.5039      1.00000
      3      -3.1090      1.00000
      4       0.8502      1.00000
      5       2.7290     -0.00000
      6       4.6168     -0.00000
      7       5.2900     -0.00000
      8       6.2064     -0.00000
      9       7.4621      0.00000
     10       7.8172      0.00000
     11       8.0574      0.00000
     12       8.4041      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.5915      1.00000
      2      -6.5039      1.00000
      3      -3.1090      1.00000
      4       0.8502      1.00000
      5       2.7290     -0.00000
      6       4.6168     -0.00000
      7       5.2900     -0.00000
      8       6.2064     -0.00000
      9       7.4621      0.00000
     10       7.8172      0.00000
     11       8.0574      0.00000
     12       8.4041      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.5915      1.00000
      2      -6.5039      1.00000
      3      -3.1090      1.00000
      4       0.8502      1.00000
      5       2.7290     -0.00000
      6       4.6168     -0.00000
      7       5.2900     -0.00000
      8       6.2064     -0.00000
      9       7.4621      0.00000
     10       7.8172      0.00000
     11       8.0574      0.00000
     12       8.4041      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.5915      1.00000
      2      -6.5039      1.00000
      3      -3.1090      1.00000
      4       0.8502      1.00000
      5       2.7290     -0.00000
      6       4.6168     -0.00000
      7       5.2900     -0.00000
      8       6.2064     -0.00000
      9       7.4621      0.00000
     10       7.8172      0.00000
     11       8.0574      0.00000
     12       8.4041      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.5915      1.00000
      2      -6.5039      1.00000
      3      -3.1090      1.00000
      4       0.8502      1.00000
      5       2.7290     -0.00000
      6       4.6168     -0.00000
      7       5.2900     -0.00000
      8       6.2064     -0.00000
      9       7.4621      0.00000
     10       7.8172      0.00000
     11       8.0574      0.00000
     12       8.4041      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7643      1.00000
      2      -3.6665      1.00000
      3      -2.0484      1.00000
      4      -0.3860      1.00000
      5       0.4850      1.00000
      6       3.3014     -0.00000
      7       3.8889     -0.00000
      8       5.3258     -0.00000
      9       6.8490     -0.00000
     10       7.4000      0.00000
     11       8.1159      0.00000
     12       9.9207      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7643      1.00000
      2      -3.6665      1.00000
      3      -2.0484      1.00000
      4      -0.3860      1.00000
      5       0.4850      1.00000
      6       3.3014     -0.00000
      7       3.8889     -0.00000
      8       5.3258     -0.00000
      9       6.8490     -0.00000
     10       7.4000      0.00000
     11       8.1159      0.00000
     12       9.9207      0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7643      1.00000
      2      -3.6665      1.00000
      3      -2.0484      1.00000
      4      -0.3860      1.00000
      5       0.4850      1.00000
      6       3.3014     -0.00000
      7       3.8889     -0.00000
      8       5.3258     -0.00000
      9       6.8490     -0.00000
     10       7.4000      0.00000
     11       8.1159      0.00000
     12       9.9207      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7643      1.00000
      2      -3.6665      1.00000
      3      -2.0484      1.00000
      4      -0.3860      1.00000
      5       0.4850      1.00000
      6       3.3014     -0.00000
      7       3.8889     -0.00000
      8       5.3258     -0.00000
      9       6.8490     -0.00000
     10       7.4000      0.00000
     11       8.1159      0.00000
     12       9.9207      0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7643      1.00000
      2      -3.6665      1.00000
      3      -2.0484      1.00000
      4      -0.3860      1.00000
      5       0.4850      1.00000
      6       3.3014     -0.00000
      7       3.8889     -0.00000
      8       5.3258     -0.00000
      9       6.8490     -0.00000
     10       7.4000      0.00000
     11       8.1159      0.00000
     12       9.9207      0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7643      1.00000
      2      -3.6665      1.00000
      3      -2.0484      1.00000
      4      -0.3860      1.00000
      5       0.4850      1.00000
      6       3.3014     -0.00000
      7       3.8889     -0.00000
      8       5.3258     -0.00000
      9       6.8490     -0.00000
     10       7.4000      0.00000
     11       8.1159      0.00000
     12       9.9207      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2408      1.00000
      2      -4.1273      1.00000
      3      -0.8288      1.00000
      4       1.0735      1.00000
      5       1.4199      1.01142
      6       2.9175     -0.00000
      7       3.5098     -0.00000
      8       3.8326     -0.00000
      9       6.5070     -0.00000
     10       6.8554     -0.00000
     11       7.3988      0.00000
     12       9.6447      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.2408      1.00000
      2      -4.1273      1.00000
      3      -0.8288      1.00000
      4       1.0735      1.00000
      5       1.4199      1.01142
      6       2.9175     -0.00000
      7       3.5098     -0.00000
      8       3.8326     -0.00000
      9       6.5070     -0.00000
     10       6.8554     -0.00000
     11       7.3988      0.00000
     12       9.6447      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2408      1.00000
      2      -4.1273      1.00000
      3      -0.8288      1.00000
      4       1.0735      1.00000
      5       1.4199      1.01142
      6       2.9175     -0.00000
      7       3.5098     -0.00000
      8       3.8326     -0.00000
      9       6.5070     -0.00000
     10       6.8554     -0.00000
     11       7.3988      0.00000
     12       9.6447      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.9681      1.00000
      2      -2.9543      1.00000
      3      -1.2125      1.00000
      4      -0.4364      1.00000
      5       0.6302      1.00000
      6       2.1183     -0.02274
      7       3.1127     -0.00000
      8       3.4741     -0.00000
      9       6.0598     -0.00000
     10       6.3577     -0.00000
     11       6.5688     -0.00000
     12       9.2041      0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9681      1.00000
      2      -2.9543      1.00000
      3      -1.2125      1.00000
      4      -0.4364      1.00000
      5       0.6302      1.00000
      6       2.1183     -0.02274
      7       3.1127     -0.00000
      8       3.4741     -0.00000
      9       6.0598     -0.00000
     10       6.3577     -0.00000
     11       6.5688     -0.00000
     12       9.2041      0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9681      1.00000
      2      -2.9543      1.00000
      3      -1.2125      1.00000
      4      -0.4364      1.00000
      5       0.6302      1.00000
      6       2.1183     -0.02274
      7       3.1127     -0.00000
      8       3.4741     -0.00000
      9       6.0598     -0.00000
     10       6.3577     -0.00000
     11       6.5688     -0.00000
     12       9.2041      0.00000
 Fermi energy:         1.7968716757

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8754      1.00000
      2      -9.8220      1.00000
      3      -6.4634      1.00000
      4      -2.3507      1.00000
      5       2.4517     -0.00002
      6       4.8986     -0.00000
      7       5.2507     -0.00000
      8       9.1615      0.00000
      9       9.4212      0.00000
     10      14.9072      0.00000
     11      14.9082      0.00000
     12      15.0341      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4069      1.00000
      2      -9.3498      1.00000
      3      -5.9849      1.00000
      4      -1.8838      1.00000
      5       2.8497     -0.00000
      6       5.2811     -0.00000
      7       5.6310     -0.00000
      8       9.3902      0.00000
      9       9.7481      0.00000
     10      10.4480      0.00000
     11      11.8656      0.00000
     12      12.4849      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4069      1.00000
      2      -9.3498      1.00000
      3      -5.9849      1.00000
      4      -1.8838      1.00000
      5       2.8497     -0.00000
      6       5.2811     -0.00000
      7       5.6310     -0.00000
      8       9.3902      0.00000
      9       9.7481      0.00000
     10      10.4480      0.00000
     11      11.8656      0.00000
     12      12.4849      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4069      1.00000
      2      -9.3498      1.00000
      3      -5.9849      1.00000
      4      -1.8838      1.00000
      5       2.8497     -0.00000
      6       5.2811     -0.00000
      7       5.6310     -0.00000
      8       9.3902      0.00000
      9       9.7481      0.00000
     10      10.4480      0.00000
     11      11.8656      0.00000
     12      12.4849      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0002      1.00000
      2      -7.9293      1.00000
      3      -4.5457      1.00000
      4      -0.4816      1.00000
      5       3.8981     -0.00000
      6       5.0265     -0.00000
      7       6.5028     -0.00000
      8       6.8152     -0.00000
      9       6.8952     -0.00000
     10       9.5964      0.00000
     11      10.6455      0.00000
     12      10.6543      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0002      1.00000
      2      -7.9293      1.00000
      3      -4.5457      1.00000
      4      -0.4816      1.00000
      5       3.8981     -0.00000
      6       5.0265     -0.00000
      7       6.5028     -0.00000
      8       6.8152     -0.00000
      9       6.8952     -0.00000
     10       9.5964      0.00000
     11      10.6455      0.00000
     12      10.6543      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0002      1.00000
      2      -7.9293      1.00000
      3      -4.5457      1.00000
      4      -0.4816      1.00000
      5       3.8981     -0.00000
      6       5.0265     -0.00000
      7       6.5028     -0.00000
      8       6.8152     -0.00000
      9       6.8952     -0.00000
     10       9.5964      0.00000
     11      10.6455      0.00000
     12      10.6543      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.6481      1.00000
      2      -5.5548      1.00000
      3      -2.2001      1.00000
      4      -0.0897      1.00000
      5       1.8366      0.33577
      6       2.2392     -0.00381
      7       5.2708     -0.00000
      8       6.1115     -0.00000
      9       8.3880      0.00000
     10       8.5975      0.00000
     11       8.9091      0.00000
     12       9.5288      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6481      1.00000
      2      -5.5548      1.00000
      3      -2.2001      1.00000
      4      -0.0897      1.00000
      5       1.8366      0.33577
      6       2.2392     -0.00381
      7       5.2708     -0.00000
      8       6.1115     -0.00000
      9       8.3880      0.00000
     10       8.5975      0.00000
     11       8.9091      0.00000
     12       9.5288      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6481      1.00000
      2      -5.5548      1.00000
      3      -2.2001      1.00000
      4      -0.0897      1.00000
      5       1.8366      0.33577
      6       2.2392     -0.00381
      7       5.2708     -0.00000
      8       6.1115     -0.00000
      9       8.3880      0.00000
     10       8.5975      0.00000
     11       8.9091      0.00000
     12       9.5288      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3531      1.00000
      2      -4.3378      1.00000
      3      -2.5740      1.00000
      4      -1.8545      1.00000
      5       1.1043      1.00001
      6       1.4876      1.02551
      7       5.0138     -0.00000
      8       5.0537     -0.00000
      9       8.7662      0.00000
     10       8.8089      0.00000
     11       9.1482      0.00000
     12      10.8423      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3531      1.00000
      2      -4.3378      1.00000
      3      -2.5740      1.00000
      4      -1.8545      1.00000
      5       1.1043      1.00001
      6       1.4876      1.02551
      7       5.0138     -0.00000
      8       5.0537     -0.00000
      9       8.7662      0.00000
     10       8.8089      0.00000
     11       9.1482      0.00000
     12      10.8423      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3531      1.00000
      2      -4.3378      1.00000
      3      -2.5740      1.00000
      4      -1.8545      1.00000
      5       1.1043      1.00001
      6       1.4876      1.02551
      7       5.0138     -0.00000
      8       5.0537     -0.00000
      9       8.7662      0.00000
     10       8.8089      0.00000
     11       9.1482      0.00000
     12      10.8423      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4695      1.00000
      2      -8.4033      1.00000
      3      -5.0250      1.00000
      4      -0.9469      1.00000
      5       3.6231     -0.00000
      6       5.9913     -0.00000
      7       6.3564     -0.00000
      8       7.8263      0.00000
      9       7.9966      0.00000
     10       9.2786      0.00000
     11       9.8594      0.00000
     12      10.3439      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.4695      1.00000
      2      -8.4033      1.00000
      3      -5.0250      1.00000
      4      -0.9469      1.00000
      5       3.6231     -0.00000
      6       5.9913     -0.00000
      7       6.3564     -0.00000
      8       7.8263      0.00000
      9       7.9966      0.00000
     10       9.2786      0.00000
     11       9.8594      0.00000
     12      10.3439      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4695      1.00000
      2      -8.4033      1.00000
      3      -5.0250      1.00000
      4      -0.9469      1.00000
      5       3.6231     -0.00000
      6       5.9913     -0.00000
      7       6.3564     -0.00000
      8       7.8263      0.00000
      9       7.9966      0.00000
     10       9.2786      0.00000
     11       9.8594      0.00000
     12      10.3439      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.5915      1.00000
      2      -6.5039      1.00000
      3      -3.1090      1.00000
      4       0.8501      1.00000
      5       2.7290     -0.00000
      6       4.6168     -0.00000
      7       5.2900     -0.00000
      8       6.2064     -0.00000
      9       7.4621      0.00000
     10       7.8172      0.00000
     11       8.0574      0.00000
     12       8.4041      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.5915      1.00000
      2      -6.5039      1.00000
      3      -3.1090      1.00000
      4       0.8501      1.00000
      5       2.7290     -0.00000
      6       4.6168     -0.00000
      7       5.2900     -0.00000
      8       6.2064     -0.00000
      9       7.4621      0.00000
     10       7.8172      0.00000
     11       8.0574      0.00000
     12       8.4041      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.5915      1.00000
      2      -6.5039      1.00000
      3      -3.1090      1.00000
      4       0.8501      1.00000
      5       2.7290     -0.00000
      6       4.6168     -0.00000
      7       5.2900     -0.00000
      8       6.2064     -0.00000
      9       7.4621      0.00000
     10       7.8172      0.00000
     11       8.0574      0.00000
     12       8.4041      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.5915      1.00000
      2      -6.5039      1.00000
      3      -3.1090      1.00000
      4       0.8501      1.00000
      5       2.7290     -0.00000
      6       4.6168     -0.00000
      7       5.2900     -0.00000
      8       6.2064     -0.00000
      9       7.4621      0.00000
     10       7.8172      0.00000
     11       8.0574      0.00000
     12       8.4041      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.5915      1.00000
      2      -6.5039      1.00000
      3      -3.1090      1.00000
      4       0.8501      1.00000
      5       2.7290     -0.00000
      6       4.6168     -0.00000
      7       5.2900     -0.00000
      8       6.2064     -0.00000
      9       7.4621      0.00000
     10       7.8172      0.00000
     11       8.0574      0.00000
     12       8.4041      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.5915      1.00000
      2      -6.5039      1.00000
      3      -3.1090      1.00000
      4       0.8501      1.00000
      5       2.7290     -0.00000
      6       4.6168     -0.00000
      7       5.2900     -0.00000
      8       6.2064     -0.00000
      9       7.4621      0.00000
     10       7.8172      0.00000
     11       8.0574      0.00000
     12       8.4041      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7643      1.00000
      2      -3.6665      1.00000
      3      -2.0484      1.00000
      4      -0.3860      1.00000
      5       0.4850      1.00000
      6       3.3014     -0.00000
      7       3.8889     -0.00000
      8       5.3258     -0.00000
      9       6.8490     -0.00000
     10       7.4000      0.00000
     11       8.1159      0.00000
     12       9.9207      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7643      1.00000
      2      -3.6665      1.00000
      3      -2.0484      1.00000
      4      -0.3860      1.00000
      5       0.4850      1.00000
      6       3.3014     -0.00000
      7       3.8889     -0.00000
      8       5.3258     -0.00000
      9       6.8490     -0.00000
     10       7.4000      0.00000
     11       8.1159      0.00000
     12       9.9207      0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7643      1.00000
      2      -3.6665      1.00000
      3      -2.0484      1.00000
      4      -0.3860      1.00000
      5       0.4850      1.00000
      6       3.3014     -0.00000
      7       3.8889     -0.00000
      8       5.3258     -0.00000
      9       6.8490     -0.00000
     10       7.4000      0.00000
     11       8.1159      0.00000
     12       9.9207      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7643      1.00000
      2      -3.6665      1.00000
      3      -2.0484      1.00000
      4      -0.3860      1.00000
      5       0.4850      1.00000
      6       3.3014     -0.00000
      7       3.8889     -0.00000
      8       5.3258     -0.00000
      9       6.8490     -0.00000
     10       7.4000      0.00000
     11       8.1159      0.00000
     12       9.9207      0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7643      1.00000
      2      -3.6665      1.00000
      3      -2.0484      1.00000
      4      -0.3860      1.00000
      5       0.4850      1.00000
      6       3.3014     -0.00000
      7       3.8889     -0.00000
      8       5.3258     -0.00000
      9       6.8490     -0.00000
     10       7.4000      0.00000
     11       8.1159      0.00000
     12       9.9207      0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7643      1.00000
      2      -3.6665      1.00000
      3      -2.0484      1.00000
      4      -0.3860      1.00000
      5       0.4850      1.00000
      6       3.3014     -0.00000
      7       3.8889     -0.00000
      8       5.3258     -0.00000
      9       6.8490     -0.00000
     10       7.4000      0.00000
     11       8.1159      0.00000
     12       9.9207      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2408      1.00000
      2      -4.1273      1.00000
      3      -0.8288      1.00000
      4       1.0735      1.00000
      5       1.4199      1.01142
      6       2.9175     -0.00000
      7       3.5098     -0.00000
      8       3.8325     -0.00000
      9       6.5070     -0.00000
     10       6.8554     -0.00000
     11       7.3988      0.00000
     12       9.6447      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.2408      1.00000
      2      -4.1273      1.00000
      3      -0.8288      1.00000
      4       1.0735      1.00000
      5       1.4199      1.01142
      6       2.9175     -0.00000
      7       3.5098     -0.00000
      8       3.8325     -0.00000
      9       6.5070     -0.00000
     10       6.8554     -0.00000
     11       7.3988      0.00000
     12       9.6447      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2408      1.00000
      2      -4.1273      1.00000
      3      -0.8288      1.00000
      4       1.0735      1.00000
      5       1.4199      1.01142
      6       2.9175     -0.00000
      7       3.5098     -0.00000
      8       3.8325     -0.00000
      9       6.5070     -0.00000
     10       6.8554     -0.00000
     11       7.3988      0.00000
     12       9.6447      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.9681      1.00000
      2      -2.9543      1.00000
      3      -1.2125      1.00000
      4      -0.4364      1.00000
      5       0.6302      1.00000
      6       2.1183     -0.02274
      7       3.1127     -0.00000
      8       3.4741     -0.00000
      9       6.0598     -0.00000
     10       6.3576     -0.00000
     11       6.5688     -0.00000
     12       9.2041      0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9681      1.00000
      2      -2.9543      1.00000
      3      -1.2125      1.00000
      4      -0.4364      1.00000
      5       0.6302      1.00000
      6       2.1183     -0.02274
      7       3.1127     -0.00000
      8       3.4741     -0.00000
      9       6.0598     -0.00000
     10       6.3576     -0.00000
     11       6.5688     -0.00000
     12       9.2041      0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9681      1.00000
      2      -2.9543      1.00000
      3      -1.2125      1.00000
      4      -0.4364      1.00000
      5       0.6302      1.00000
      6       2.1183     -0.02274
      7       3.1127     -0.00000
      8       3.4741     -0.00000
      9       6.0598     -0.00000
     10       6.3576     -0.00000
     11       6.5688     -0.00000
     12       9.2041      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
  8.115  13.855  -0.000  -0.003  -0.000  -0.000  -0.007  -0.000
 13.855  23.648  -0.000  -0.004  -0.000  -0.000  -0.013  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.473   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.798   0.000   0.000
 -0.007  -0.013   0.000   5.473   0.000   0.000  15.803   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.798
 pseudopotential strength for first ion, spin component:           2
  8.115  13.855  -0.000  -0.003  -0.000  -0.000  -0.007  -0.000
 13.855  23.648  -0.000  -0.004  -0.000  -0.000  -0.013  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.473   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.798   0.000   0.000
 -0.007  -0.013   0.000   5.473   0.000   0.000  15.803   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.798
 total augmentation occupancy for first ion, spin component:           1
116.651 -62.304   0.000  -0.124   0.000  -0.000  -0.019  -0.000
-62.304  33.277  -0.000   0.057  -0.000   0.000   0.011   0.000
  0.000  -0.000   2.056   0.000  -0.000  -0.320  -0.000   0.000
 -0.124   0.057   0.000   1.788   0.000  -0.000  -0.274  -0.000
  0.000  -0.000  -0.000   0.000   2.056   0.000  -0.000  -0.320
 -0.000   0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
 -0.019   0.011  -0.000  -0.274  -0.000   0.000   0.042   0.000
 -0.000   0.000   0.000  -0.000  -0.320  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   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      0.0007: real time      0.0007
    FORHF :  cpu time     17.6781: real time     17.7435
    FORNL :  cpu time      0.1436: real time      0.1446
    FORCOR:  cpu time      1.1397: real time      1.1423
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.648E-06 0.125E-06 0.121E+03   -.907E-13 -.500E-13 -.120E+03   -.720E-06 -.124E-06 -.125E+01
   -.939E-07 -.310E-07 0.265E+00   0.143E-12 0.796E-13 -.215E+00   0.834E-07 0.326E-07 -.822E-01
   -.228E-06 0.284E-07 -.122E+03   -.496E-13 -.301E-13 0.120E+03   0.223E-06 -.476E-07 0.137E+01
 -----------------------------------------------------------------------------------------------
   -.619E-06 -.429E-06 -.201E-01   0.258E-14 -.536E-15 0.000E+00   -.414E-06 -.139E-06 0.345E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000001      0.048934
      2.85746      1.64976      2.32282         0.000000      0.000000     -0.035000
      0.00000      0.00000      4.62953         0.000001      0.000001     -0.013933
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.016493


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.13924376 eV

  energy  without entropy=       -8.13841578  energy(sigma->0) =       -8.13896777
 
 d Force = 0.2363084E-03[ 0.200E-03, 0.273E-03]  d Energy = 0.2535805E-03-0.173E-04
 d Force =-0.5747617E+00[-0.575E+00,-0.574E+00]  d Ewald  =-0.5747617E+00 0.265E-07


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


    POTLOK:  cpu time      1.1470: real time      1.1496


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.685E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.3928
 eigenvalue spectrum of G is 10.3928


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


    WAVPRE:  cpu time      0.0031: real time      0.0363
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0142: real time      0.0143
    POTLOK:  cpu time      1.1413: real time      1.1439
    EDDIAG:  cpu time     31.0453: real time     31.1623
    CHARGE:  cpu time      0.0520: real time      0.0522
 writing wavefunctions
     LOOP+:  cpu time    406.7774: real time    408.5035


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


    POTLOK:  cpu time      0.3555: real time      0.3565
    SETDIJ:  cpu time      0.7882: real time      0.7897
    TRIAL :  cpu time     31.3233: real time     31.4412
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0524: real time      0.0526
    --------------------------------------------
      LOOP:  cpu time     32.5216: real time     32.7122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4336516E-02  (-0.1766485E-02)
 number of electron       9.0000000 magnetization      -0.0000099
 augmentation part       -0.0023900 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.04971845
  -Hartree energ DENC   =      -333.13373193
  -exchange      EXHF   =        19.73811827
  -V(xc)+E(xc)   XCENC  =       -50.22994914
  PAW double counting   =     62670.70687724   -62610.13821725
  entropy T*S    EENTRO =        -0.00100511
  eigenvalues    EBANDS =       -33.35263036
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13489963 eV

  energy without entropy =       -8.13389452  energy(sigma->0) =       -8.13456459
  exchange ACFDT corr.  =        -0.00229859  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3539: real time      0.3549
    SETDIJ:  cpu time      0.7882: real time      0.7896
    TRIAL :  cpu time     31.2024: real time     31.3196
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0525: real time      0.0527
    --------------------------------------------
      LOOP:  cpu time     32.3984: real time     32.5183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1535002E-02  (-0.1655570E-02)
 number of electron       9.0000000 magnetization      -0.0000098
 augmentation part       -0.0023685 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.04971845
  -Hartree energ DENC   =      -333.35287592
  -exchange      EXHF   =        19.74043659
  -V(xc)+E(xc)   XCENC  =       -50.22919702
  PAW double counting   =     62677.25198415   -62616.68328593
  entropy T*S    EENTRO =        -0.00102573
  eigenvalues    EBANDS =       -33.13810605
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13643463 eV

  energy without entropy =       -8.13540890  energy(sigma->0) =       -8.13609272
  exchange ACFDT corr.  =        -0.00230812  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3546: real time      0.3557
    SETDIJ:  cpu time      0.7887: real time      0.7902
    TRIAL :  cpu time     31.1819: real time     31.2995
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0522: real time      0.0525
    --------------------------------------------
      LOOP:  cpu time     32.3788: real time     32.4993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1345177E-02  (-0.9854475E-03)
 number of electron       9.0000000 magnetization      -0.0000097
 augmentation part       -0.0023469 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.04971845
  -Hartree energ DENC   =      -333.57844988
  -exchange      EXHF   =        19.74298468
  -V(xc)+E(xc)   XCENC  =       -50.22835083
  PAW double counting   =     62687.81107376   -62627.24240012
  entropy T*S    EENTRO =        -0.00103109
  eigenvalues    EBANDS =       -32.91722635
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13777981 eV

  energy without entropy =       -8.13674872  energy(sigma->0) =       -8.13743611
  exchange ACFDT corr.  =        -0.00231617  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3546: real time      0.3557
    SETDIJ:  cpu time      0.7885: real time      0.7900
    TRIAL :  cpu time     31.3417: real time     31.4600
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0520: real time      0.0523
    --------------------------------------------
      LOOP:  cpu time     32.5383: real time     32.6594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7895294E-03  (-0.5384067E-03)
 number of electron       9.0000000 magnetization      -0.0000096
 augmentation part       -0.0023291 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.04971845
  -Hartree energ DENC   =      -333.70174036
  -exchange      EXHF   =        19.74463878
  -V(xc)+E(xc)   XCENC  =       -50.22778520
  PAW double counting   =     62697.18500333   -62636.61628666
  entropy T*S    EENTRO =        -0.00102310
  eigenvalues    EBANDS =       -32.79698282
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13856934 eV

  energy without entropy =       -8.13754623  energy(sigma->0) =       -8.13822830
  exchange ACFDT corr.  =        -0.00231812  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3547: real time      0.3557
    SETDIJ:  cpu time      0.7884: real time      0.7899
    TRIAL :  cpu time     31.3046: real time     31.4222
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0526: real time      0.0528
    --------------------------------------------
      LOOP:  cpu time     32.5017: real time     32.6221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4381524E-03  (-0.3027066E-03)
 number of electron       9.0000000 magnetization      -0.0000095
 augmentation part       -0.0023155 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.04971845
  -Hartree energ DENC   =      -333.71798497
  -exchange      EXHF   =        19.74521266
  -V(xc)+E(xc)   XCENC  =       -50.22757598
  PAW double counting   =     62702.46598040   -62641.89720429
  entropy T*S    EENTRO =        -0.00100943
  eigenvalues    EBANDS =       -32.78202687
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13900749 eV

  energy without entropy =       -8.13799806  energy(sigma->0) =       -8.13867101
  exchange ACFDT corr.  =        -0.00231484  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3539: real time      0.3549
    SETDIJ:  cpu time      0.7900: real time      0.7915
    TRIAL :  cpu time     31.2674: real time     31.3846
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0523: real time      0.0525
    --------------------------------------------
      LOOP:  cpu time     32.4650: real time     32.5850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2472451E-03  (-0.1696932E-03)
 number of electron       9.0000000 magnetization      -0.0000093
 augmentation part       -0.0023054 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.04971845
  -Hartree energ DENC   =      -333.67517222
  -exchange      EXHF   =        19.74506996
  -V(xc)+E(xc)   XCENC  =       -50.22761383
  PAW double counting   =     62704.61516691   -62644.04634601
  entropy T*S    EENTRO =        -0.00099722
  eigenvalues    EBANDS =       -32.82496478
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13925473 eV

  energy without entropy =       -8.13825751  energy(sigma->0) =       -8.13892233
  exchange ACFDT corr.  =        -0.00230936  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3546: real time      0.3556
    SETDIJ:  cpu time      0.7877: real time      0.7892
    TRIAL :  cpu time     31.2328: real time     31.3510
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0525: real time      0.0528
    --------------------------------------------
      LOOP:  cpu time     32.4290: real time     32.5500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1389923E-03  (-0.1010624E-03)
 number of electron       9.0000000 magnetization      -0.0000092
 augmentation part       -0.0022979 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.04971845
  -Hartree energ DENC   =      -333.62436758
  -exchange      EXHF   =        19.74469128
  -V(xc)+E(xc)   XCENC  =       -50.22773521
  PAW double counting   =     62705.61469490   -62645.04581909
  entropy T*S    EENTRO =        -0.00099007
  eigenvalues    EBANDS =       -32.87547548
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13939373 eV

  energy without entropy =       -8.13840366  energy(sigma->0) =       -8.13906370
  exchange ACFDT corr.  =        -0.00230451  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3560
    SETDIJ:  cpu time      0.7897: real time      0.7912
    TRIAL :  cpu time     31.1879: real time     31.3048
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0524: real time      0.0527
    --------------------------------------------
      LOOP:  cpu time     32.3864: real time     32.5061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8562456E-04  (-0.6920964E-04)
 number of electron       9.0000000 magnetization      -0.0000091
 augmentation part       -0.0022920 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.04971845
  -Hartree energ DENC   =      -333.59428529
  -exchange      EXHF   =        19.74439381
  -V(xc)+E(xc)   XCENC  =       -50.22783665
  PAW double counting   =     62707.19239358   -62646.62351375
  entropy T*S    EENTRO =        -0.00098774
  eigenvalues    EBANDS =       -32.90525565
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13947935 eV

  energy without entropy =       -8.13849161  energy(sigma->0) =       -8.13915010
  exchange ACFDT corr.  =        -0.00230169  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.3544: real time      0.3554
    SETDIJ:  cpu time      0.7888: real time      0.7903
    TRIAL :  cpu time     31.2842: real time     31.4010
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0521: real time      0.0524
    --------------------------------------------
      LOOP:  cpu time     32.4810: real time     32.6006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5992101E-04  (-0.4840467E-04)
 number of electron       9.0000000 magnetization      -0.0000090
 augmentation part       -0.0022867 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.04971845
  -Hartree energ DENC   =      -333.58870286
  -exchange      EXHF   =        19.74427225
  -V(xc)+E(xc)   XCENC  =       -50.22788488
  PAW double counting   =     62710.22976965   -62649.66087848
  entropy T*S    EENTRO =        -0.00098802
  eigenvalues    EBANDS =       -32.91074189
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13953927 eV

  energy without entropy =       -8.13855125  energy(sigma->0) =       -8.13920993
  exchange ACFDT corr.  =        -0.00230079  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.3547: real time      0.3557
    SETDIJ:  cpu time      0.7874: real time      0.7889
    TRIAL :  cpu time     31.1202: real time     31.2366
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0522: real time      0.0525
    --------------------------------------------
      LOOP:  cpu time     32.3159: real time     32.4351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4164819E-04  (-0.3127326E-04)
 number of electron       9.0000000 magnetization      -0.0000088
 augmentation part       -0.0022823 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.04971845
  -Hartree energ DENC   =      -333.59741622
  -exchange      EXHF   =        19.74428439
  -V(xc)+E(xc)   XCENC  =       -50.22788754
  PAW double counting   =     62715.08560157   -62654.51676361
  entropy T*S    EENTRO =        -0.00098873
  eigenvalues    EBANDS =       -32.90202616
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13958092 eV

  energy without entropy =       -8.13859219  energy(sigma->0) =       -8.13925134
  exchange ACFDT corr.  =        -0.00230092  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.3538: real time      0.3548
    SETDIJ:  cpu time      0.7898: real time      0.7912
    TRIAL :  cpu time     31.2878: real time     31.4048
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0521: real time      0.0523
    --------------------------------------------
      LOOP:  cpu time     32.4849: real time     32.6046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2653571E-04  (-0.1846726E-04)
 number of electron       9.0000000 magnetization      -0.0000087
 augmentation part       -0.0022783 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.04971845
  -Hartree energ DENC   =      -333.60840643
  -exchange      EXHF   =        19.74435079
  -V(xc)+E(xc)   XCENC  =       -50.22786780
  PAW double counting   =     62720.52275080   -62659.95389870
  entropy T*S    EENTRO =        -0.00098874
  eigenvalues    EBANDS =       -32.89116206
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13960745 eV

  energy without entropy =       -8.13861872  energy(sigma->0) =       -8.13927788
  exchange ACFDT corr.  =        -0.00230120  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.3545: real time      0.3555
    SETDIJ:  cpu time      0.7864: real time      0.7878
    TRIAL :  cpu time     31.0535: real time     31.1689
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0523: real time      0.0526
    --------------------------------------------
      LOOP:  cpu time     32.2481: real time     32.3662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1553312E-04  (-0.1034425E-04)
 number of electron       9.0000000 magnetization      -0.0000086
 augmentation part       -0.0022748 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.04971845
  -Hartree energ DENC   =      -333.61487535
  -exchange      EXHF   =        19.74440985
  -V(xc)+E(xc)   XCENC  =       -50.22784688
  PAW double counting   =     62726.49145341   -62665.92263084
  entropy T*S    EENTRO =        -0.00098800
  eigenvalues    EBANDS =       -32.88475912
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13962299 eV

  energy without entropy =       -8.13863499  energy(sigma->0) =       -8.13929365
  exchange ACFDT corr.  =        -0.00230118  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.3548: real time      0.3558
    SETDIJ:  cpu time      0.7902: real time      0.7916
    TRIAL :  cpu time     31.1204: real time     31.2361
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     31.1204: real time     31.2362
    CHARGE:  cpu time      0.0522: real time      0.0524
    --------------------------------------------
      LOOP:  cpu time     63.4394: real time     63.6737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8723096E-05  (-0.5672942E-05)
 number of electron       9.0000000 magnetization      -0.0000085
 augmentation part       -0.0022717 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.04971845
  -Hartree energ DENC   =      -333.61594697
  -exchange      EXHF   =        19.74443308
  -V(xc)+E(xc)   XCENC  =       -50.22783432
  PAW double counting   =     62732.16926139   -62671.60043955
  entropy T*S    EENTRO =        -0.00098697
  eigenvalues    EBANDS =       -32.88373425
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13963171 eV

  energy without entropy =       -8.13864474  energy(sigma->0) =       -8.13930272
  exchange ACFDT corr.  =        -0.00230085  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9360


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.3073       2 -71.0200       3 -71.3019
 
 
 
 E-fermi :   1.7911     XC(G=0):  -4.3807     alpha+bet : -7.1006

 Fermi energy:         1.7910664619

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.9017      1.00000
      2      -9.8355      1.00000
      3      -6.4551      1.00000
      4      -2.3495      1.00000
      5       2.4682     -0.00001
      6       4.9053     -0.00000
      7       5.2660     -0.00000
      8       9.1726      0.00000
      9       9.4309      0.00000
     10      14.8827      0.00000
     11      14.8835      0.00000
     12      15.0084      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4333      1.00000
      2      -9.3632      1.00000
      3      -5.9765      1.00000
      4      -1.8825      1.00000
      5       2.8659     -0.00000
      6       5.2876     -0.00000
      7       5.6461     -0.00000
      8       9.3941      0.00000
      9       9.7561      0.00000
     10      10.4329      0.00000
     11      11.8527      0.00000
     12      12.4598      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4333      1.00000
      2      -9.3632      1.00000
      3      -5.9765      1.00000
      4      -1.8825      1.00000
      5       2.8659     -0.00000
      6       5.2876     -0.00000
      7       5.6461     -0.00000
      8       9.3941      0.00000
      9       9.7561      0.00000
     10      10.4329      0.00000
     11      11.8527      0.00000
     12      12.4598      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4333      1.00000
      2      -9.3632      1.00000
      3      -5.9765      1.00000
      4      -1.8825      1.00000
      5       2.8659     -0.00000
      6       5.2876     -0.00000
      7       5.6461     -0.00000
      8       9.3941      0.00000
      9       9.7561      0.00000
     10      10.4329      0.00000
     11      11.8527      0.00000
     12      12.4598      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0266      1.00000
      2      -7.9430      1.00000
      3      -4.5373      1.00000
      4      -0.4804      1.00000
      5       3.9061     -0.00000
      6       5.0101     -0.00000
      7       6.5074     -0.00000
      8       6.8167     -0.00000
      9       6.8971     -0.00000
     10       9.6036      0.00000
     11      10.6290      0.00000
     12      10.6491      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0266      1.00000
      2      -7.9430      1.00000
      3      -4.5373      1.00000
      4      -0.4804      1.00000
      5       3.9061     -0.00000
      6       5.0101     -0.00000
      7       6.5074     -0.00000
      8       6.8167     -0.00000
      9       6.8971     -0.00000
     10       9.6036      0.00000
     11      10.6290      0.00000
     12      10.6491      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0266      1.00000
      2      -7.9430      1.00000
      3      -4.5373      1.00000
      4      -0.4804      1.00000
      5       3.9061     -0.00000
      6       5.0101     -0.00000
      7       6.5074     -0.00000
      8       6.8167     -0.00000
      9       6.8971     -0.00000
     10       9.6036      0.00000
     11      10.6290      0.00000
     12      10.6491      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.6748      1.00000
      2      -5.5688      1.00000
      3      -2.1935      1.00000
      4      -0.1141      1.00000
      5       1.8313      0.33603
      6       2.2319     -0.00398
      7       5.2788     -0.00000
      8       6.1274     -0.00000
      9       8.3946      0.00000
     10       8.6052      0.00000
     11       8.9137      0.00000
     12       9.5034      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6748      1.00000
      2      -5.5688      1.00000
      3      -2.1935      1.00000
      4      -0.1141      1.00000
      5       1.8313      0.33603
      6       2.2319     -0.00398
      7       5.2788     -0.00000
      8       6.1274     -0.00000
      9       8.3946      0.00000
     10       8.6052      0.00000
     11       8.9136      0.00000
     12       9.5034      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6748      1.00000
      2      -5.5688      1.00000
      3      -2.1935      1.00000
      4      -0.1141      1.00000
      5       1.8313      0.33603
      6       2.2319     -0.00398
      7       5.2788     -0.00000
      8       6.1274     -0.00000
      9       8.3946      0.00000
     10       8.6052      0.00000
     11       8.9136      0.00000
     12       9.5034      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3792      1.00000
      2      -4.3656      1.00000
      3      -2.5904      1.00000
      4      -1.8661      1.00000
      5       1.1117      1.00001
      6       1.4964      1.02860
      7       5.0141     -0.00000
      8       5.0576     -0.00000
      9       8.7826      0.00000
     10       8.8121      0.00000
     11       9.1227      0.00000
     12      10.8283      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3792      1.00000
      2      -4.3656      1.00000
      3      -2.5904      1.00000
      4      -1.8661      1.00000
      5       1.1117      1.00001
      6       1.4964      1.02860
      7       5.0141     -0.00000
      8       5.0576     -0.00000
      9       8.7825      0.00000
     10       8.8121      0.00000
     11       9.1227      0.00000
     12      10.8283      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3792      1.00000
      2      -4.3656      1.00000
      3      -2.5904      1.00000
      4      -1.8661      1.00000
      5       1.1117      1.00001
      6       1.4964      1.02860
      7       5.0141     -0.00000
      8       5.0576     -0.00000
      9       8.7826      0.00000
     10       8.8121      0.00000
     11       9.1227      0.00000
     12      10.8283      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4959      1.00000
      2      -8.4169      1.00000
      3      -5.0166      1.00000
      4      -0.9456      1.00000
      5       3.6381     -0.00000
      6       5.9961     -0.00000
      7       6.3692     -0.00000
      8       7.8026      0.00000
      9       7.9765      0.00000
     10       9.2636      0.00000
     11       9.8547      0.00000
     12      10.3554      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.4959      1.00000
      2      -8.4169      1.00000
      3      -5.0166      1.00000
      4      -0.9456      1.00000
      5       3.6381     -0.00000
      6       5.9961     -0.00000
      7       6.3692     -0.00000
      8       7.8026      0.00000
      9       7.9765      0.00000
     10       9.2636      0.00000
     11       9.8547      0.00000
     12      10.3554      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4959      1.00000
      2      -8.4169      1.00000
      3      -5.0166      1.00000
      4      -0.9456      1.00000
      5       3.6381     -0.00000
      6       5.9961     -0.00000
      7       6.3692     -0.00000
      8       7.8026      0.00000
      9       7.9765      0.00000
     10       9.2636      0.00000
     11       9.8547      0.00000
     12      10.3554      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.6181      1.00000
      2      -6.5178      1.00000
      3      -3.1009      1.00000
      4       0.8496      1.00000
      5       2.7055     -0.00000
      6       4.6051     -0.00000
      7       5.2945     -0.00000
      8       6.1918     -0.00000
      9       7.4695      0.00000
     10       7.8177      0.00000
     11       8.0701      0.00000
     12       8.4020      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.6181      1.00000
      2      -6.5178      1.00000
      3      -3.1009      1.00000
      4       0.8496      1.00000
      5       2.7055     -0.00000
      6       4.6051     -0.00000
      7       5.2945     -0.00000
      8       6.1918     -0.00000
      9       7.4695      0.00000
     10       7.8177      0.00000
     11       8.0701      0.00000
     12       8.4020      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6181      1.00000
      2      -6.5178      1.00000
      3      -3.1009      1.00000
      4       0.8496      1.00000
      5       2.7055     -0.00000
      6       4.6051     -0.00000
      7       5.2945     -0.00000
      8       6.1918     -0.00000
      9       7.4695      0.00000
     10       7.8177      0.00000
     11       8.0701      0.00000
     12       8.4020      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.6181      1.00000
      2      -6.5178      1.00000
      3      -3.1009      1.00000
      4       0.8496      1.00000
      5       2.7055     -0.00000
      6       4.6051     -0.00000
      7       5.2945     -0.00000
      8       6.1918     -0.00000
      9       7.4695      0.00000
     10       7.8177      0.00000
     11       8.0701      0.00000
     12       8.4020      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.6181      1.00000
      2      -6.5178      1.00000
      3      -3.1009      1.00000
      4       0.8496      1.00000
      5       2.7055     -0.00000
      6       4.6051     -0.00000
      7       5.2945     -0.00000
      8       6.1918     -0.00000
      9       7.4695      0.00000
     10       7.8177      0.00000
     11       8.0701      0.00000
     12       8.4020      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6181      1.00000
      2      -6.5178      1.00000
      3      -3.1009      1.00000
      4       0.8496      1.00000
      5       2.7055     -0.00000
      6       4.6051     -0.00000
      7       5.2945     -0.00000
      8       6.1918     -0.00000
      9       7.4695      0.00000
     10       7.8177      0.00000
     11       8.0701      0.00000
     12       8.4020      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7911      1.00000
      2      -3.6810      1.00000
      3      -2.0744      1.00000
      4      -0.3864      1.00000
      5       0.4792      1.00000
      6       3.3028     -0.00000
      7       3.8946     -0.00000
      8       5.3044     -0.00000
      9       6.8498     -0.00000
     10       7.3935      0.00000
     11       8.1283      0.00000
     12       9.9240      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7911      1.00000
      2      -3.6810      1.00000
      3      -2.0744      1.00000
      4      -0.3864      1.00000
      5       0.4792      1.00000
      6       3.3028     -0.00000
      7       3.8946     -0.00000
      8       5.3044     -0.00000
      9       6.8498     -0.00000
     10       7.3935      0.00000
     11       8.1283      0.00000
     12       9.9240      0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7911      1.00000
      2      -3.6810      1.00000
      3      -2.0744      1.00000
      4      -0.3864      1.00000
      5       0.4792      1.00000
      6       3.3028     -0.00000
      7       3.8946     -0.00000
      8       5.3044     -0.00000
      9       6.8498     -0.00000
     10       7.3935      0.00000
     11       8.1283      0.00000
     12       9.9240      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7911      1.00000
      2      -3.6810      1.00000
      3      -2.0744      1.00000
      4      -0.3864      1.00000
      5       0.4792      1.00000
      6       3.3028     -0.00000
      7       3.8946     -0.00000
      8       5.3044     -0.00000
      9       6.8498     -0.00000
     10       7.3935      0.00000
     11       8.1283      0.00000
     12       9.9240      0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7911      1.00000
      2      -3.6810      1.00000
      3      -2.0744      1.00000
      4      -0.3864      1.00000
      5       0.4792      1.00000
      6       3.3028     -0.00000
      7       3.8946     -0.00000
      8       5.3044     -0.00000
      9       6.8498     -0.00000
     10       7.3935      0.00000
     11       8.1283      0.00000
     12       9.9240      0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7911      1.00000
      2      -3.6810      1.00000
      3      -2.0744      1.00000
      4      -0.3864      1.00000
      5       0.4792      1.00000
      6       3.3028     -0.00000
      7       3.8946     -0.00000
      8       5.3044     -0.00000
      9       6.8498     -0.00000
     10       7.3935      0.00000
     11       8.1283      0.00000
     12       9.9240      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2676      1.00000
      2      -4.1416      1.00000
      3      -0.8242      1.00000
      4       1.0477      1.00000
      5       1.3975      1.00868
      6       2.9038     -0.00000
      7       3.5089     -0.00000
      8       3.8223     -0.00000
      9       6.5155     -0.00000
     10       6.8651     -0.00000
     11       7.4167      0.00000
     12       9.6385      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.2676      1.00000
      2      -4.1416      1.00000
      3      -0.8242      1.00000
      4       1.0477      1.00000
      5       1.3975      1.00868
      6       2.9038     -0.00000
      7       3.5089     -0.00000
      8       3.8223     -0.00000
      9       6.5155     -0.00000
     10       6.8651     -0.00000
     11       7.4167      0.00000
     12       9.6385      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2676      1.00000
      2      -4.1416      1.00000
      3      -0.8242      1.00000
      4       1.0477      1.00000
      5       1.3975      1.00868
      6       2.9038     -0.00000
      7       3.5089     -0.00000
      8       3.8223     -0.00000
      9       6.5155     -0.00000
     10       6.8651     -0.00000
     11       7.4167      0.00000
     12       9.6385      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.9943      1.00000
      2      -2.9818      1.00000
      3      -1.2291      1.00000
      4      -0.4482      1.00000
      5       0.6053      1.00000
      6       2.1175     -0.02175
      7       3.1214     -0.00000
      8       3.4699     -0.00000
      9       6.0631     -0.00000
     10       6.3619     -0.00000
     11       6.5759     -0.00000
     12       9.2136      0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9943      1.00000
      2      -2.9818      1.00000
      3      -1.2291      1.00000
      4      -0.4482      1.00000
      5       0.6053      1.00000
      6       2.1175     -0.02175
      7       3.1214     -0.00000
      8       3.4699     -0.00000
      9       6.0631     -0.00000
     10       6.3619     -0.00000
     11       6.5759     -0.00000
     12       9.2136      0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9943      1.00000
      2      -2.9818      1.00000
      3      -1.2291      1.00000
      4      -0.4482      1.00000
      5       0.6053      1.00000
      6       2.1175     -0.02175
      7       3.1214     -0.00000
      8       3.4699     -0.00000
      9       6.0631     -0.00000
     10       6.3619     -0.00000
     11       6.5759     -0.00000
     12       9.2136      0.00000
 Fermi energy:         1.7910664619

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.9017      1.00000
      2      -9.8355      1.00000
      3      -6.4551      1.00000
      4      -2.3495      1.00000
      5       2.4682     -0.00001
      6       4.9053     -0.00000
      7       5.2660     -0.00000
      8       9.1726      0.00000
      9       9.4309      0.00000
     10      14.8827      0.00000
     11      14.8837      0.00000
     12      15.0084      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4333      1.00000
      2      -9.3632      1.00000
      3      -5.9766      1.00000
      4      -1.8825      1.00000
      5       2.8659     -0.00000
      6       5.2876     -0.00000
      7       5.6461     -0.00000
      8       9.3941      0.00000
      9       9.7561      0.00000
     10      10.4329      0.00000
     11      11.8527      0.00000
     12      12.4598      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4333      1.00000
      2      -9.3632      1.00000
      3      -5.9766      1.00000
      4      -1.8825      1.00000
      5       2.8659     -0.00000
      6       5.2876     -0.00000
      7       5.6461     -0.00000
      8       9.3941      0.00000
      9       9.7561      0.00000
     10      10.4329      0.00000
     11      11.8527      0.00000
     12      12.4598      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4333      1.00000
      2      -9.3632      1.00000
      3      -5.9766      1.00000
      4      -1.8825      1.00000
      5       2.8659     -0.00000
      6       5.2876     -0.00000
      7       5.6461     -0.00000
      8       9.3941      0.00000
      9       9.7561      0.00000
     10      10.4329      0.00000
     11      11.8527      0.00000
     12      12.4598      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0266      1.00000
      2      -7.9430      1.00000
      3      -4.5373      1.00000
      4      -0.4804      1.00000
      5       3.9061     -0.00000
      6       5.0101     -0.00000
      7       6.5074     -0.00000
      8       6.8167     -0.00000
      9       6.8971     -0.00000
     10       9.6036      0.00000
     11      10.6290      0.00000
     12      10.6492      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0266      1.00000
      2      -7.9430      1.00000
      3      -4.5373      1.00000
      4      -0.4804      1.00000
      5       3.9061     -0.00000
      6       5.0101     -0.00000
      7       6.5074     -0.00000
      8       6.8167     -0.00000
      9       6.8971     -0.00000
     10       9.6036      0.00000
     11      10.6290      0.00000
     12      10.6492      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0266      1.00000
      2      -7.9430      1.00000
      3      -4.5373      1.00000
      4      -0.4804      1.00000
      5       3.9061     -0.00000
      6       5.0101     -0.00000
      7       6.5074     -0.00000
      8       6.8167     -0.00000
      9       6.8971     -0.00000
     10       9.6036      0.00000
     11      10.6290      0.00000
     12      10.6492      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.6748      1.00000
      2      -5.5688      1.00000
      3      -2.1935      1.00000
      4      -0.1141      1.00000
      5       1.8313      0.33612
      6       2.2319     -0.00398
      7       5.2788     -0.00000
      8       6.1274     -0.00000
      9       8.3946      0.00000
     10       8.6052      0.00000
     11       8.9135      0.00000
     12       9.5034      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6748      1.00000
      2      -5.5688      1.00000
      3      -2.1935      1.00000
      4      -0.1141      1.00000
      5       1.8313      0.33612
      6       2.2319     -0.00398
      7       5.2788     -0.00000
      8       6.1274     -0.00000
      9       8.3946      0.00000
     10       8.6052      0.00000
     11       8.9135      0.00000
     12       9.5034      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6748      1.00000
      2      -5.5688      1.00000
      3      -2.1935      1.00000
      4      -0.1141      1.00000
      5       1.8313      0.33612
      6       2.2319     -0.00398
      7       5.2788     -0.00000
      8       6.1274     -0.00000
      9       8.3946      0.00000
     10       8.6052      0.00000
     11       8.9135      0.00000
     12       9.5034      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3792      1.00000
      2      -4.3656      1.00000
      3      -2.5904      1.00000
      4      -1.8661      1.00000
      5       1.1117      1.00001
      6       1.4964      1.02860
      7       5.0141     -0.00000
      8       5.0576     -0.00000
      9       8.7826      0.00000
     10       8.8120      0.00000
     11       9.1227      0.00000
     12      10.8283      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3792      1.00000
      2      -4.3656      1.00000
      3      -2.5904      1.00000
      4      -1.8661      1.00000
      5       1.1117      1.00001
      6       1.4964      1.02860
      7       5.0141     -0.00000
      8       5.0576     -0.00000
      9       8.7825      0.00000
     10       8.8121      0.00000
     11       9.1227      0.00000
     12      10.8283      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3792      1.00000
      2      -4.3656      1.00000
      3      -2.5904      1.00000
      4      -1.8661      1.00000
      5       1.1117      1.00001
      6       1.4964      1.02860
      7       5.0141     -0.00000
      8       5.0576     -0.00000
      9       8.7826      0.00000
     10       8.8120      0.00000
     11       9.1227      0.00000
     12      10.8283      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4959      1.00000
      2      -8.4169      1.00000
      3      -5.0166      1.00000
      4      -0.9456      1.00000
      5       3.6381     -0.00000
      6       5.9961     -0.00000
      7       6.3692     -0.00000
      8       7.8026      0.00000
      9       7.9765      0.00000
     10       9.2636      0.00000
     11       9.8547      0.00000
     12      10.3553      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.4959      1.00000
      2      -8.4169      1.00000
      3      -5.0166      1.00000
      4      -0.9456      1.00000
      5       3.6381     -0.00000
      6       5.9961     -0.00000
      7       6.3692     -0.00000
      8       7.8026      0.00000
      9       7.9765      0.00000
     10       9.2636      0.00000
     11       9.8547      0.00000
     12      10.3553      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4959      1.00000
      2      -8.4169      1.00000
      3      -5.0166      1.00000
      4      -0.9456      1.00000
      5       3.6381     -0.00000
      6       5.9961     -0.00000
      7       6.3692     -0.00000
      8       7.8026      0.00000
      9       7.9765      0.00000
     10       9.2636      0.00000
     11       9.8547      0.00000
     12      10.3553      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.6181      1.00000
      2      -6.5178      1.00000
      3      -3.1009      1.00000
      4       0.8496      1.00000
      5       2.7055     -0.00000
      6       4.6051     -0.00000
      7       5.2945     -0.00000
      8       6.1918     -0.00000
      9       7.4695      0.00000
     10       7.8177      0.00000
     11       8.0701      0.00000
     12       8.4020      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.6181      1.00000
      2      -6.5178      1.00000
      3      -3.1009      1.00000
      4       0.8496      1.00000
      5       2.7055     -0.00000
      6       4.6051     -0.00000
      7       5.2945     -0.00000
      8       6.1918     -0.00000
      9       7.4695      0.00000
     10       7.8177      0.00000
     11       8.0701      0.00000
     12       8.4020      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6181      1.00000
      2      -6.5178      1.00000
      3      -3.1009      1.00000
      4       0.8496      1.00000
      5       2.7055     -0.00000
      6       4.6051     -0.00000
      7       5.2945     -0.00000
      8       6.1918     -0.00000
      9       7.4695      0.00000
     10       7.8177      0.00000
     11       8.0701      0.00000
     12       8.4020      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.6181      1.00000
      2      -6.5178      1.00000
      3      -3.1009      1.00000
      4       0.8496      1.00000
      5       2.7055     -0.00000
      6       4.6051     -0.00000
      7       5.2945     -0.00000
      8       6.1918     -0.00000
      9       7.4695      0.00000
     10       7.8177      0.00000
     11       8.0701      0.00000
     12       8.4020      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.6181      1.00000
      2      -6.5178      1.00000
      3      -3.1009      1.00000
      4       0.8496      1.00000
      5       2.7055     -0.00000
      6       4.6051     -0.00000
      7       5.2945     -0.00000
      8       6.1918     -0.00000
      9       7.4695      0.00000
     10       7.8177      0.00000
     11       8.0701      0.00000
     12       8.4020      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6181      1.00000
      2      -6.5178      1.00000
      3      -3.1009      1.00000
      4       0.8496      1.00000
      5       2.7055     -0.00000
      6       4.6051     -0.00000
      7       5.2945     -0.00000
      8       6.1918     -0.00000
      9       7.4695      0.00000
     10       7.8177      0.00000
     11       8.0701      0.00000
     12       8.4020      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7911      1.00000
      2      -3.6811      1.00000
      3      -2.0744      1.00000
      4      -0.3864      1.00000
      5       0.4792      1.00000
      6       3.3028     -0.00000
      7       3.8946     -0.00000
      8       5.3044     -0.00000
      9       6.8498     -0.00000
     10       7.3935      0.00000
     11       8.1283      0.00000
     12       9.9240      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7911      1.00000
      2      -3.6811      1.00000
      3      -2.0744      1.00000
      4      -0.3864      1.00000
      5       0.4792      1.00000
      6       3.3028     -0.00000
      7       3.8946     -0.00000
      8       5.3044     -0.00000
      9       6.8498     -0.00000
     10       7.3935      0.00000
     11       8.1283      0.00000
     12       9.9240      0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7911      1.00000
      2      -3.6811      1.00000
      3      -2.0744      1.00000
      4      -0.3864      1.00000
      5       0.4792      1.00000
      6       3.3028     -0.00000
      7       3.8946     -0.00000
      8       5.3044     -0.00000
      9       6.8498     -0.00000
     10       7.3935      0.00000
     11       8.1283      0.00000
     12       9.9240      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7911      1.00000
      2      -3.6811      1.00000
      3      -2.0744      1.00000
      4      -0.3864      1.00000
      5       0.4792      1.00000
      6       3.3028     -0.00000
      7       3.8946     -0.00000
      8       5.3044     -0.00000
      9       6.8498     -0.00000
     10       7.3935      0.00000
     11       8.1283      0.00000
     12       9.9240      0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7911      1.00000
      2      -3.6811      1.00000
      3      -2.0744      1.00000
      4      -0.3864      1.00000
      5       0.4792      1.00000
      6       3.3028     -0.00000
      7       3.8946     -0.00000
      8       5.3044     -0.00000
      9       6.8498     -0.00000
     10       7.3935      0.00000
     11       8.1283      0.00000
     12       9.9240      0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7911      1.00000
      2      -3.6811      1.00000
      3      -2.0744      1.00000
      4      -0.3864      1.00000
      5       0.4792      1.00000
      6       3.3028     -0.00000
      7       3.8946     -0.00000
      8       5.3044     -0.00000
      9       6.8498     -0.00000
     10       7.3935      0.00000
     11       8.1283      0.00000
     12       9.9240      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2676      1.00000
      2      -4.1416      1.00000
      3      -0.8242      1.00000
      4       1.0477      1.00000
      5       1.3975      1.00868
      6       2.9038     -0.00000
      7       3.5089     -0.00000
      8       3.8223     -0.00000
      9       6.5155     -0.00000
     10       6.8651     -0.00000
     11       7.4167      0.00000
     12       9.6385      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.2676      1.00000
      2      -4.1416      1.00000
      3      -0.8242      1.00000
      4       1.0477      1.00000
      5       1.3975      1.00868
      6       2.9038     -0.00000
      7       3.5089     -0.00000
      8       3.8223     -0.00000
      9       6.5155     -0.00000
     10       6.8651     -0.00000
     11       7.4167      0.00000
     12       9.6385      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2676      1.00000
      2      -4.1416      1.00000
      3      -0.8242      1.00000
      4       1.0477      1.00000
      5       1.3975      1.00868
      6       2.9038     -0.00000
      7       3.5089     -0.00000
      8       3.8223     -0.00000
      9       6.5155     -0.00000
     10       6.8651     -0.00000
     11       7.4167      0.00000
     12       9.6385      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.9943      1.00000
      2      -2.9818      1.00000
      3      -1.2291      1.00000
      4      -0.4482      1.00000
      5       0.6053      1.00000
      6       2.1175     -0.02175
      7       3.1214     -0.00000
      8       3.4699     -0.00000
      9       6.0631     -0.00000
     10       6.3619     -0.00000
     11       6.5759     -0.00000
     12       9.2136      0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9943      1.00000
      2      -2.9818      1.00000
      3      -1.2291      1.00000
      4      -0.4482      1.00000
      5       0.6053      1.00000
      6       2.1175     -0.02175
      7       3.1214     -0.00000
      8       3.4699     -0.00000
      9       6.0631     -0.00000
     10       6.3619     -0.00000
     11       6.5759     -0.00000
     12       9.2136      0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9943      1.00000
      2      -2.9818      1.00000
      3      -1.2291      1.00000
      4      -0.4482      1.00000
      5       0.6053      1.00000
      6       2.1175     -0.02175
      7       3.1214     -0.00000
      8       3.4699     -0.00000
      9       6.0631     -0.00000
     10       6.3619     -0.00000
     11       6.5759     -0.00000
     12       9.2136      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
  8.115  13.855  -0.000  -0.003  -0.000  -0.000  -0.007  -0.000
 13.855  23.649  -0.000  -0.004  -0.000  -0.000  -0.013  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.004  -0.000   1.879  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.472
 -0.000  -0.000   5.472  -0.000   0.000  15.799  -0.000   0.000
 -0.007  -0.013  -0.000   5.474  -0.000  -0.000  15.804  -0.000
 -0.000  -0.000   0.000  -0.000   5.472   0.000  -0.000  15.799
 pseudopotential strength for first ion, spin component:           2
  8.115  13.855  -0.000  -0.003  -0.000  -0.000  -0.007  -0.000
 13.855  23.649  -0.000  -0.004  -0.000  -0.000  -0.013  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.004  -0.000   1.879  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.472
 -0.000  -0.000   5.472  -0.000   0.000  15.799  -0.000   0.000
 -0.007  -0.013  -0.000   5.474  -0.000  -0.000  15.804  -0.000
 -0.000  -0.000   0.000  -0.000   5.472   0.000  -0.000  15.799
 total augmentation occupancy for first ion, spin component:           1
116.621 -62.289   0.000  -0.095   0.000  -0.000  -0.023  -0.000
-62.289  33.270  -0.000   0.041  -0.000   0.000   0.014   0.000
  0.000  -0.000   2.059   0.000  -0.000  -0.320  -0.000   0.000
 -0.095   0.041   0.000   1.804  -0.000  -0.000  -0.277   0.000
  0.000  -0.000  -0.000  -0.000   2.059   0.000   0.000  -0.320
 -0.000   0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
 -0.023   0.014  -0.000  -0.277   0.000   0.000   0.042  -0.000
 -0.000   0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   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      0.0007: real time      0.0007
    FORHF :  cpu time     17.5996: real time     17.6639
    FORNL :  cpu time      0.1434: real time      0.1443
    FORCOR:  cpu time      1.1434: real time      1.1458
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.622E-06 0.338E-06 0.122E+03   -.941E-13 -.530E-13 -.121E+03   -.577E-06 -.303E-06 -.132E+01
   -.272E-06 -.160E-06 0.106E+00   0.148E-12 0.825E-13 -.870E-01   0.175E-06 0.990E-07 -.291E-01
   -.450E-06 -.287E-06 -.122E+03   -.515E-13 -.300E-13 0.121E+03   0.569E-06 0.364E-06 0.138E+01
 -----------------------------------------------------------------------------------------------
   -.755E-06 -.490E-06 -.149E-01   0.258E-14 -.536E-15 0.000E+00   0.167E-06 0.160E-06 0.260E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000         0.000000      0.000000      0.008082
      2.85746      1.64976      2.31147        -0.000000     -0.000000     -0.013668
      0.00000      0.00000      4.61641         0.000000      0.000000      0.005586
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000      0.012644


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.13963171 eV

  energy  without entropy=       -8.13864474  energy(sigma->0) =       -8.13930272
 
 d Force = 0.3308653E-03[ 0.818E-04, 0.580E-03]  d Energy = 0.3879505E-03-0.571E-04
 d Force =-0.1580099E+01[-0.158E+01,-0.158E+01]  d Ewald  =-0.1580100E+01 0.709E-06


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


    POTLOK:  cpu time      1.1449: real time      1.1474


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.105E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  12.3515
 eigenvalue spectrum of G is 12.3515


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


    WAVPRE:  cpu time      0.0031: real time      0.0523
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0143: real time      0.0143
    POTLOK:  cpu time      1.1436: real time      1.1462
    EDDIAG:  cpu time     31.1602: real time     31.2769
    CHARGE:  cpu time      0.0516: real time      0.0519
 writing wavefunctions
     LOOP+:  cpu time    505.2211: real time    507.2977


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


    POTLOK:  cpu time      0.3546: real time      0.3556
    SETDIJ:  cpu time      0.7883: real time      0.7898
    TRIAL :  cpu time     31.1606: real time     31.2774
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0527: real time      0.0530
    --------------------------------------------
      LOOP:  cpu time     32.3581: real time     32.5489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2081369E-03  (-0.8591719E-04)
 number of electron       9.0000000 magnetization      -0.0000077
 augmentation part       -0.0022666 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.33794155
  -Hartree energ DENC   =      -333.78721802
  -exchange      EXHF   =        19.74619627
  -V(xc)+E(xc)   XCENC  =       -50.22726660
  PAW double counting   =     62742.13477352   -62681.56616736
  entropy T*S    EENTRO =        -0.00101443
  eigenvalues    EBANDS =       -33.00256067
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13941485 eV

  energy without entropy =       -8.13840042  energy(sigma->0) =       -8.13907671
  exchange ACFDT corr.  =        -0.00231007  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3552: real time      0.3563
    SETDIJ:  cpu time      0.7896: real time      0.7912
    TRIAL :  cpu time     31.0990: real time     31.2159
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0526: real time      0.0528
    --------------------------------------------
      LOOP:  cpu time     32.2979: real time     32.4176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7471016E-04  (-0.8024358E-04)
 number of electron       9.0000000 magnetization      -0.0000076
 augmentation part       -0.0022637 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.33794155
  -Hartree energ DENC   =      -333.83038210
  -exchange      EXHF   =        19.74664597
  -V(xc)+E(xc)   XCENC  =       -50.22711976
  PAW double counting   =     62745.18476034   -62684.61615323
  entropy T*S    EENTRO =        -0.00101870
  eigenvalues    EBANDS =       -32.96006411
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13948956 eV

  energy without entropy =       -8.13847086  energy(sigma->0) =       -8.13915000
  exchange ACFDT corr.  =        -0.00231190  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3549: real time      0.3560
    SETDIJ:  cpu time      0.7876: real time      0.7891
    TRIAL :  cpu time     30.9985: real time     31.1157
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0521: real time      0.0523
    --------------------------------------------
      LOOP:  cpu time     32.1946: real time     32.3145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6655845E-04  (-0.5047886E-04)
 number of electron       9.0000000 magnetization      -0.0000076
 augmentation part       -0.0022611 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.33794155
  -Hartree energ DENC   =      -333.87476108
  -exchange      EXHF   =        19.74713960
  -V(xc)+E(xc)   XCENC  =       -50.22695412
  PAW double counting   =     62749.20569179   -62688.63709019
  entropy T*S    EENTRO =        -0.00102004
  eigenvalues    EBANDS =       -32.91640118
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13955612 eV

  energy without entropy =       -8.13853608  energy(sigma->0) =       -8.13921611
  exchange ACFDT corr.  =        -0.00231355  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3542: real time      0.3552
    SETDIJ:  cpu time      0.7865: real time      0.7880
    TRIAL :  cpu time     31.1917: real time     31.3106
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0521: real time      0.0524
    --------------------------------------------
      LOOP:  cpu time     32.3860: real time     32.5077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4161048E-04  (-0.2874080E-04)
 number of electron       9.0000000 magnetization      -0.0000075
 augmentation part       -0.0022593 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.33794155
  -Hartree energ DENC   =      -333.89909611
  -exchange      EXHF   =        19.74745967
  -V(xc)+E(xc)   XCENC  =       -50.22684366
  PAW double counting   =     62752.11375209   -62691.54514915
  entropy T*S    EENTRO =        -0.00101868
  eigenvalues    EBANDS =       -32.89253829
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13959773 eV

  energy without entropy =       -8.13857905  energy(sigma->0) =       -8.13925817
  exchange ACFDT corr.  =        -0.00231404  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3541: real time      0.3552
    SETDIJ:  cpu time      0.7898: real time      0.7913
    TRIAL :  cpu time     31.2083: real time     31.3252
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0519: real time      0.0522
    --------------------------------------------
      LOOP:  cpu time     32.4055: real time     32.5253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2404325E-04  (-0.1671534E-04)
 number of electron       9.0000000 magnetization      -0.0000074
 augmentation part       -0.0022582 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.33794155
  -Hartree energ DENC   =      -333.90247339
  -exchange      EXHF   =        19.74757114
  -V(xc)+E(xc)   XCENC  =       -50.22680245
  PAW double counting   =     62753.44915775   -62692.88054619
  entropy T*S    EENTRO =        -0.00101612
  eigenvalues    EBANDS =       -32.88934771
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13962177 eV

  energy without entropy =       -8.13860565  energy(sigma->0) =       -8.13928307
  exchange ACFDT corr.  =        -0.00231347  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3541: real time      0.3552
    SETDIJ:  cpu time      0.7877: real time      0.7892
    TRIAL :  cpu time     31.2660: real time     31.3840
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0525: real time      0.0528
    --------------------------------------------
      LOOP:  cpu time     32.4617: real time     32.5825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1418277E-04  (-0.9972215E-05)
 number of electron       9.0000000 magnetization      -0.0000073
 augmentation part       -0.0022578 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.33794155
  -Hartree energ DENC   =      -333.89434579
  -exchange      EXHF   =        19.74754664
  -V(xc)+E(xc)   XCENC  =       -50.22680759
  PAW double counting   =     62753.47058519   -62692.90196403
  entropy T*S    EENTRO =        -0.00101380
  eigenvalues    EBANDS =       -32.89747201
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13963596 eV

  energy without entropy =       -8.13862215  energy(sigma->0) =       -8.13929802
  exchange ACFDT corr.  =        -0.00231243  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3560
    SETDIJ:  cpu time      0.7889: real time      0.7905
    TRIAL :  cpu time     31.1354: real time     31.2521
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     31.0876: real time     31.2039
    CHARGE:  cpu time      0.0519: real time      0.0521
    --------------------------------------------
      LOOP:  cpu time     63.4204: real time     63.6562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8543006E-05  (-0.6430324E-05)
 number of electron       9.0000000 magnetization      -0.0000072
 augmentation part       -0.0022579 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.33794155
  -Hartree energ DENC   =      -333.88471708
  -exchange      EXHF   =        19.74742820
  -V(xc)+E(xc)   XCENC  =       -50.22682742
  PAW double counting   =     62752.64591916   -62692.07728468
  entropy T*S    EENTRO =        -0.00101243
  eigenvalues    EBANDS =       -32.90703785
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13964450 eV

  energy without entropy =       -8.13863207  energy(sigma->0) =       -8.13930702
  exchange ACFDT corr.  =        -0.00231150  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8784


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.3063       2 -71.0227       3 -71.3028
 
 
 
 E-fermi :   1.7900     XC(G=0):  -4.3796     alpha+bet : -7.1006

 Fermi energy:         1.7900477495

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.9072      1.00000
      2      -9.8379      1.00000
      3      -6.4538      1.00000
      4      -2.3495      1.00000
      5       2.4712     -0.00001
      6       4.9068     -0.00000
      7       5.2691     -0.00000
      8       9.1749      0.00000
      9       9.4326      0.00000
     10      14.8775      0.00000
     11      14.8781      0.00000
     12      15.0029      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4388      1.00000
      2      -9.3656      1.00000
      3      -5.9752      1.00000
      4      -1.8824      1.00000
      5       2.8689     -0.00000
      6       5.2891     -0.00000
      7       5.6491     -0.00000
      8       9.3950      0.00000
      9       9.7575      0.00000
     10      10.4296      0.00000
     11      11.8504      0.00000
     12      12.4544      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4388      1.00000
      2      -9.3656      1.00000
      3      -5.9752      1.00000
      4      -1.8824      1.00000
      5       2.8689     -0.00000
      6       5.2891     -0.00000
      7       5.6491     -0.00000
      8       9.3950      0.00000
      9       9.7575      0.00000
     10      10.4296      0.00000
     11      11.8504      0.00000
     12      12.4544      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4388      1.00000
      2      -9.3656      1.00000
      3      -5.9752      1.00000
      4      -1.8824      1.00000
      5       2.8689     -0.00000
      6       5.2891     -0.00000
      7       5.6491     -0.00000
      8       9.3950      0.00000
      9       9.7575      0.00000
     10      10.4296      0.00000
     11      11.8504      0.00000
     12      12.4544      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0322      1.00000
      2      -7.9454      1.00000
      3      -4.5360      1.00000
      4      -0.4803      1.00000
      5       3.9074     -0.00000
      6       5.0066     -0.00000
      7       6.5085     -0.00000
      8       6.8164     -0.00000
      9       6.8984     -0.00000
     10       9.6047      0.00000
     11      10.6236      0.00000
     12      10.6499      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0322      1.00000
      2      -7.9454      1.00000
      3      -4.5360      1.00000
      4      -0.4803      1.00000
      5       3.9074     -0.00000
      6       5.0066     -0.00000
      7       6.5085     -0.00000
      8       6.8164     -0.00000
      9       6.8984     -0.00000
     10       9.6047      0.00000
     11      10.6236      0.00000
     12      10.6499      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0322      1.00000
      2      -7.9454      1.00000
      3      -4.5360      1.00000
      4      -0.4803      1.00000
      5       3.9074     -0.00000
      6       5.0066     -0.00000
      7       6.5085     -0.00000
      8       6.8164     -0.00000
      9       6.8984     -0.00000
     10       9.6047      0.00000
     11      10.6236      0.00000
     12      10.6499      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.6804      1.00000
      2      -5.5713      1.00000
      3      -2.1926      1.00000
      4      -0.1192      1.00000
      5       1.8303      0.33601
      6       2.2306     -0.00400
      7       5.2801     -0.00000
      8       6.1303     -0.00000
      9       8.3960      0.00000
     10       8.6066      0.00000
     11       8.9145      0.00000
     12       9.4980      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6804      1.00000
      2      -5.5713      1.00000
      3      -2.1926      1.00000
      4      -0.1192      1.00000
      5       1.8303      0.33601
      6       2.2306     -0.00400
      7       5.2801     -0.00000
      8       6.1303     -0.00000
      9       8.3960      0.00000
     10       8.6066      0.00000
     11       8.9145      0.00000
     12       9.4980      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6804      1.00000
      2      -5.5713      1.00000
      3      -2.1926      1.00000
      4      -0.1192      1.00000
      5       1.8303      0.33601
      6       2.2306     -0.00400
      7       5.2801     -0.00000
      8       6.1303     -0.00000
      9       8.3960      0.00000
     10       8.6066      0.00000
     11       8.9145      0.00000
     12       9.4980      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3847      1.00000
      2      -4.3716      1.00000
      3      -2.5933      1.00000
      4      -1.8681      1.00000
      5       1.1130      1.00001
      6       1.4978      1.02918
      7       5.0141     -0.00000
      8       5.0581     -0.00000
      9       8.7856      0.00000
     10       8.8124      0.00000
     11       9.1173      0.00000
     12      10.8258      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3847      1.00000
      2      -4.3716      1.00000
      3      -2.5933      1.00000
      4      -1.8681      1.00000
      5       1.1130      1.00001
      6       1.4978      1.02918
      7       5.0141     -0.00000
      8       5.0581     -0.00000
      9       8.7856      0.00000
     10       8.8124      0.00000
     11       9.1173      0.00000
     12      10.8258      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3847      1.00000
      2      -4.3716      1.00000
      3      -2.5933      1.00000
      4      -1.8681      1.00000
      5       1.1130      1.00001
      6       1.4978      1.02918
      7       5.0141     -0.00000
      8       5.0581     -0.00000
      9       8.7856      0.00000
     10       8.8124      0.00000
     11       9.1173      0.00000
     12      10.8258      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.5015      1.00000
      2      -8.4193      1.00000
      3      -5.0153      1.00000
      4      -0.9455      1.00000
      5       3.6408     -0.00000
      6       5.9972     -0.00000
      7       6.3717     -0.00000
      8       7.7975      0.00000
      9       7.9723      0.00000
     10       9.2610      0.00000
     11       9.8537      0.00000
     12      10.3576      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.5015      1.00000
      2      -8.4193      1.00000
      3      -5.0153      1.00000
      4      -0.9455      1.00000
      5       3.6408     -0.00000
      6       5.9972     -0.00000
      7       6.3717     -0.00000
      8       7.7975      0.00000
      9       7.9723      0.00000
     10       9.2610      0.00000
     11       9.8537      0.00000
     12      10.3576      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.5015      1.00000
      2      -8.4193      1.00000
      3      -5.0153      1.00000
      4      -0.9455      1.00000
      5       3.6408     -0.00000
      6       5.9972     -0.00000
      7       6.3717     -0.00000
      8       7.7975      0.00000
      9       7.9723      0.00000
     10       9.2610      0.00000
     11       9.8537      0.00000
     12      10.3576      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.6237      1.00000
      2      -6.5202      1.00000
      3      -3.0996      1.00000
      4       0.8493      1.00000
      5       2.7005     -0.00000
      6       4.6030     -0.00000
      7       5.2951     -0.00000
      8       6.1887     -0.00000
      9       7.4708      0.00000
     10       7.8179      0.00000
     11       8.0727      0.00000
     12       8.4017      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.6237      1.00000
      2      -6.5202      1.00000
      3      -3.0996      1.00000
      4       0.8493      1.00000
      5       2.7005     -0.00000
      6       4.6030     -0.00000
      7       5.2951     -0.00000
      8       6.1887     -0.00000
      9       7.4708      0.00000
     10       7.8179      0.00000
     11       8.0727      0.00000
     12       8.4017      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6237      1.00000
      2      -6.5202      1.00000
      3      -3.0996      1.00000
      4       0.8493      1.00000
      5       2.7005     -0.00000
      6       4.6030     -0.00000
      7       5.2951     -0.00000
      8       6.1887     -0.00000
      9       7.4708      0.00000
     10       7.8179      0.00000
     11       8.0727      0.00000
     12       8.4017      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.6237      1.00000
      2      -6.5202      1.00000
      3      -3.0996      1.00000
      4       0.8493      1.00000
      5       2.7005     -0.00000
      6       4.6030     -0.00000
      7       5.2951     -0.00000
      8       6.1887     -0.00000
      9       7.4708      0.00000
     10       7.8179      0.00000
     11       8.0727      0.00000
     12       8.4017      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.6237      1.00000
      2      -6.5202      1.00000
      3      -3.0996      1.00000
      4       0.8493      1.00000
      5       2.7005     -0.00000
      6       4.6030     -0.00000
      7       5.2951     -0.00000
      8       6.1887     -0.00000
      9       7.4708      0.00000
     10       7.8179      0.00000
     11       8.0727      0.00000
     12       8.4017      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6237      1.00000
      2      -6.5202      1.00000
      3      -3.0996      1.00000
      4       0.8493      1.00000
      5       2.7005     -0.00000
      6       4.6030     -0.00000
      7       5.2951     -0.00000
      8       6.1887     -0.00000
      9       7.4708      0.00000
     10       7.8179      0.00000
     11       8.0727      0.00000
     12       8.4017      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7968      1.00000
      2      -3.6837      1.00000
      3      -2.0799      1.00000
      4      -0.3866      1.00000
      5       0.4781      1.00000
      6       3.3029     -0.00000
      7       3.8954     -0.00000
      8       5.2999     -0.00000
      9       6.8499     -0.00000
     10       7.3923      0.00000
     11       8.1305      0.00000
     12       9.9240      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7968      1.00000
      2      -3.6837      1.00000
      3      -2.0799      1.00000
      4      -0.3866      1.00000
      5       0.4781      1.00000
      6       3.3029     -0.00000
      7       3.8954     -0.00000
      8       5.2999     -0.00000
      9       6.8499     -0.00000
     10       7.3923      0.00000
     11       8.1305      0.00000
     12       9.9240      0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7968      1.00000
      2      -3.6837      1.00000
      3      -2.0799      1.00000
      4      -0.3866      1.00000
      5       0.4781      1.00000
      6       3.3029     -0.00000
      7       3.8954     -0.00000
      8       5.2998     -0.00000
      9       6.8499     -0.00000
     10       7.3923      0.00000
     11       8.1305      0.00000
     12       9.9240      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7968      1.00000
      2      -3.6837      1.00000
      3      -2.0799      1.00000
      4      -0.3866      1.00000
      5       0.4781      1.00000
      6       3.3029     -0.00000
      7       3.8954     -0.00000
      8       5.2998     -0.00000
      9       6.8499     -0.00000
     10       7.3923      0.00000
     11       8.1305      0.00000
     12       9.9240      0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7968      1.00000
      2      -3.6837      1.00000
      3      -2.0799      1.00000
      4      -0.3866      1.00000
      5       0.4781      1.00000
      6       3.3029     -0.00000
      7       3.8954     -0.00000
      8       5.2999     -0.00000
      9       6.8499     -0.00000
     10       7.3923      0.00000
     11       8.1305      0.00000
     12       9.9240      0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7968      1.00000
      2      -3.6837      1.00000
      3      -2.0799      1.00000
      4      -0.3866      1.00000
      5       0.4781      1.00000
      6       3.3029     -0.00000
      7       3.8954     -0.00000
      8       5.2999     -0.00000
      9       6.8499     -0.00000
     10       7.3923      0.00000
     11       8.1305      0.00000
     12       9.9240      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2732      1.00000
      2      -4.1441      1.00000
      3      -0.8236      1.00000
      4       1.0421      1.00000
      5       1.3929      1.00825
      6       2.9013     -0.00000
      7       3.5086     -0.00000
      8       3.8205     -0.00000
      9       6.5169     -0.00000
     10       6.8666     -0.00000
     11       7.4199      0.00000
     12       9.6377      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.2732      1.00000
      2      -4.1441      1.00000
      3      -0.8236      1.00000
      4       1.0421      1.00000
      5       1.3929      1.00825
      6       2.9013     -0.00000
      7       3.5086     -0.00000
      8       3.8205     -0.00000
      9       6.5169     -0.00000
     10       6.8666     -0.00000
     11       7.4199      0.00000
     12       9.6377      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2732      1.00000
      2      -4.1441      1.00000
      3      -0.8236      1.00000
      4       1.0421      1.00000
      5       1.3929      1.00825
      6       2.9013     -0.00000
      7       3.5086     -0.00000
      8       3.8205     -0.00000
      9       6.5169     -0.00000
     10       6.8666     -0.00000
     11       7.4199      0.00000
     12       9.6377      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.0001      1.00000
      2      -2.9874      1.00000
      3      -1.2321      1.00000
      4      -0.4503      1.00000
      5       0.6000      1.00000
      6       2.1173     -0.02156
      7       3.1227     -0.00000
      8       3.4692     -0.00000
      9       6.0637     -0.00000
     10       6.3625     -0.00000
     11       6.5769     -0.00000
     12       9.2151      0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.0001      1.00000
      2      -2.9874      1.00000
      3      -1.2321      1.00000
      4      -0.4503      1.00000
      5       0.6000      1.00000
      6       2.1173     -0.02156
      7       3.1227     -0.00000
      8       3.4692     -0.00000
      9       6.0637     -0.00000
     10       6.3625     -0.00000
     11       6.5769     -0.00000
     12       9.2151      0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.0001      1.00000
      2      -2.9874      1.00000
      3      -1.2321      1.00000
      4      -0.4503      1.00000
      5       0.6000      1.00000
      6       2.1173     -0.02156
      7       3.1227     -0.00000
      8       3.4692     -0.00000
      9       6.0637     -0.00000
     10       6.3625     -0.00000
     11       6.5769     -0.00000
     12       9.2151      0.00000
 Fermi energy:         1.7900477495

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.9072      1.00000
      2      -9.8379      1.00000
      3      -6.4538      1.00000
      4      -2.3495      1.00000
      5       2.4712     -0.00001
      6       4.9068     -0.00000
      7       5.2691     -0.00000
      8       9.1749      0.00000
      9       9.4326      0.00000
     10      14.8775      0.00000
     11      14.8786      0.00000
     12      15.0029      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4388      1.00000
      2      -9.3656      1.00000
      3      -5.9752      1.00000
      4      -1.8825      1.00000
      5       2.8689     -0.00000
      6       5.2891     -0.00000
      7       5.6491     -0.00000
      8       9.3950      0.00000
      9       9.7575      0.00000
     10      10.4296      0.00000
     11      11.8504      0.00000
     12      12.4544      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4388      1.00000
      2      -9.3656      1.00000
      3      -5.9752      1.00000
      4      -1.8825      1.00000
      5       2.8689     -0.00000
      6       5.2891     -0.00000
      7       5.6491     -0.00000
      8       9.3950      0.00000
      9       9.7575      0.00000
     10      10.4296      0.00000
     11      11.8504      0.00000
     12      12.4544      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4388      1.00000
      2      -9.3656      1.00000
      3      -5.9752      1.00000
      4      -1.8825      1.00000
      5       2.8689     -0.00000
      6       5.2891     -0.00000
      7       5.6491     -0.00000
      8       9.3950      0.00000
      9       9.7575      0.00000
     10      10.4296      0.00000
     11      11.8504      0.00000
     12      12.4544      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0322      1.00000
      2      -7.9454      1.00000
      3      -4.5360      1.00000
      4      -0.4803      1.00000
      5       3.9074     -0.00000
      6       5.0066     -0.00000
      7       6.5085     -0.00000
      8       6.8164     -0.00000
      9       6.8984     -0.00000
     10       9.6047      0.00000
     11      10.6236      0.00000
     12      10.6499      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0322      1.00000
      2      -7.9454      1.00000
      3      -4.5360      1.00000
      4      -0.4803      1.00000
      5       3.9074     -0.00000
      6       5.0066     -0.00000
      7       6.5085     -0.00000
      8       6.8164     -0.00000
      9       6.8984     -0.00000
     10       9.6047      0.00000
     11      10.6236      0.00000
     12      10.6499      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0322      1.00000
      2      -7.9454      1.00000
      3      -4.5360      1.00000
      4      -0.4803      1.00000
      5       3.9074     -0.00000
      6       5.0066     -0.00000
      7       6.5085     -0.00000
      8       6.8164     -0.00000
      9       6.8984     -0.00000
     10       9.6047      0.00000
     11      10.6236      0.00000
     12      10.6499      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.6804      1.00000
      2      -5.5713      1.00000
      3      -2.1926      1.00000
      4      -0.1192      1.00000
      5       1.8303      0.33609
      6       2.2306     -0.00400
      7       5.2801     -0.00000
      8       6.1303     -0.00000
      9       8.3960      0.00000
     10       8.6066      0.00000
     11       8.9145      0.00000
     12       9.4980      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6804      1.00000
      2      -5.5713      1.00000
      3      -2.1926      1.00000
      4      -0.1192      1.00000
      5       1.8303      0.33609
      6       2.2306     -0.00400
      7       5.2801     -0.00000
      8       6.1303     -0.00000
      9       8.3960      0.00000
     10       8.6066      0.00000
     11       8.9145      0.00000
     12       9.4980      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6804      1.00000
      2      -5.5713      1.00000
      3      -2.1926      1.00000
      4      -0.1192      1.00000
      5       1.8303      0.33609
      6       2.2306     -0.00400
      7       5.2801     -0.00000
      8       6.1303     -0.00000
      9       8.3960      0.00000
     10       8.6066      0.00000
     11       8.9145      0.00000
     12       9.4980      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3847      1.00000
      2      -4.3716      1.00000
      3      -2.5933      1.00000
      4      -1.8681      1.00000
      5       1.1130      1.00001
      6       1.4978      1.02918
      7       5.0140     -0.00000
      8       5.0581     -0.00000
      9       8.7856      0.00000
     10       8.8124      0.00000
     11       9.1173      0.00000
     12      10.8258      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3847      1.00000
      2      -4.3716      1.00000
      3      -2.5933      1.00000
      4      -1.8681      1.00000
      5       1.1130      1.00001
      6       1.4978      1.02918
      7       5.0140     -0.00000
      8       5.0581     -0.00000
      9       8.7856      0.00000
     10       8.8124      0.00000
     11       9.1173      0.00000
     12      10.8258      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3847      1.00000
      2      -4.3716      1.00000
      3      -2.5933      1.00000
      4      -1.8681      1.00000
      5       1.1130      1.00001
      6       1.4978      1.02918
      7       5.0140     -0.00000
      8       5.0581     -0.00000
      9       8.7856      0.00000
     10       8.8124      0.00000
     11       9.1173      0.00000
     12      10.8258      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.5015      1.00000
      2      -8.4193      1.00000
      3      -5.0153      1.00000
      4      -0.9455      1.00000
      5       3.6408     -0.00000
      6       5.9972     -0.00000
      7       6.3717     -0.00000
      8       7.7975      0.00000
      9       7.9723      0.00000
     10       9.2610      0.00000
     11       9.8537      0.00000
     12      10.3576      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.5015      1.00000
      2      -8.4193      1.00000
      3      -5.0153      1.00000
      4      -0.9455      1.00000
      5       3.6408     -0.00000
      6       5.9972     -0.00000
      7       6.3717     -0.00000
      8       7.7975      0.00000
      9       7.9723      0.00000
     10       9.2610      0.00000
     11       9.8537      0.00000
     12      10.3576      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.5015      1.00000
      2      -8.4193      1.00000
      3      -5.0153      1.00000
      4      -0.9455      1.00000
      5       3.6408     -0.00000
      6       5.9972     -0.00000
      7       6.3717     -0.00000
      8       7.7975      0.00000
      9       7.9723      0.00000
     10       9.2610      0.00000
     11       9.8537      0.00000
     12      10.3576      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.6237      1.00000
      2      -6.5202      1.00000
      3      -3.0996      1.00000
      4       0.8493      1.00000
      5       2.7005     -0.00000
      6       4.6030     -0.00000
      7       5.2951     -0.00000
      8       6.1887     -0.00000
      9       7.4708      0.00000
     10       7.8179      0.00000
     11       8.0727      0.00000
     12       8.4017      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.6237      1.00000
      2      -6.5202      1.00000
      3      -3.0996      1.00000
      4       0.8493      1.00000
      5       2.7005     -0.00000
      6       4.6030     -0.00000
      7       5.2951     -0.00000
      8       6.1887     -0.00000
      9       7.4708      0.00000
     10       7.8179      0.00000
     11       8.0727      0.00000
     12       8.4017      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6237      1.00000
      2      -6.5202      1.00000
      3      -3.0996      1.00000
      4       0.8493      1.00000
      5       2.7005     -0.00000
      6       4.6030     -0.00000
      7       5.2951     -0.00000
      8       6.1887     -0.00000
      9       7.4708      0.00000
     10       7.8179      0.00000
     11       8.0727      0.00000
     12       8.4017      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.6237      1.00000
      2      -6.5202      1.00000
      3      -3.0996      1.00000
      4       0.8493      1.00000
      5       2.7005     -0.00000
      6       4.6030     -0.00000
      7       5.2951     -0.00000
      8       6.1887     -0.00000
      9       7.4708      0.00000
     10       7.8179      0.00000
     11       8.0727      0.00000
     12       8.4017      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.6237      1.00000
      2      -6.5202      1.00000
      3      -3.0996      1.00000
      4       0.8493      1.00000
      5       2.7005     -0.00000
      6       4.6030     -0.00000
      7       5.2951     -0.00000
      8       6.1887     -0.00000
      9       7.4708      0.00000
     10       7.8179      0.00000
     11       8.0727      0.00000
     12       8.4017      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6237      1.00000
      2      -6.5202      1.00000
      3      -3.0996      1.00000
      4       0.8493      1.00000
      5       2.7005     -0.00000
      6       4.6030     -0.00000
      7       5.2951     -0.00000
      8       6.1887     -0.00000
      9       7.4708      0.00000
     10       7.8179      0.00000
     11       8.0727      0.00000
     12       8.4017      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7968      1.00000
      2      -3.6837      1.00000
      3      -2.0799      1.00000
      4      -0.3866      1.00000
      5       0.4781      1.00000
      6       3.3029     -0.00000
      7       3.8954     -0.00000
      8       5.2998     -0.00000
      9       6.8499     -0.00000
     10       7.3923      0.00000
     11       8.1305      0.00000
     12       9.9240      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7968      1.00000
      2      -3.6837      1.00000
      3      -2.0799      1.00000
      4      -0.3866      1.00000
      5       0.4781      1.00000
      6       3.3029     -0.00000
      7       3.8954     -0.00000
      8       5.2998     -0.00000
      9       6.8499     -0.00000
     10       7.3923      0.00000
     11       8.1305      0.00000
     12       9.9240      0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7968      1.00000
      2      -3.6837      1.00000
      3      -2.0799      1.00000
      4      -0.3866      1.00000
      5       0.4781      1.00000
      6       3.3029     -0.00000
      7       3.8954     -0.00000
      8       5.2998     -0.00000
      9       6.8499     -0.00000
     10       7.3923      0.00000
     11       8.1305      0.00000
     12       9.9240      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7968      1.00000
      2      -3.6837      1.00000
      3      -2.0799      1.00000
      4      -0.3866      1.00000
      5       0.4781      1.00000
      6       3.3029     -0.00000
      7       3.8954     -0.00000
      8       5.2998     -0.00000
      9       6.8499     -0.00000
     10       7.3923      0.00000
     11       8.1305      0.00000
     12       9.9240      0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7968      1.00000
      2      -3.6837      1.00000
      3      -2.0799      1.00000
      4      -0.3866      1.00000
      5       0.4781      1.00000
      6       3.3029     -0.00000
      7       3.8954     -0.00000
      8       5.2998     -0.00000
      9       6.8499     -0.00000
     10       7.3923      0.00000
     11       8.1305      0.00000
     12       9.9240      0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7968      1.00000
      2      -3.6837      1.00000
      3      -2.0799      1.00000
      4      -0.3866      1.00000
      5       0.4781      1.00000
      6       3.3029     -0.00000
      7       3.8954     -0.00000
      8       5.2998     -0.00000
      9       6.8499     -0.00000
     10       7.3923      0.00000
     11       8.1305      0.00000
     12       9.9240      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2732      1.00000
      2      -4.1441      1.00000
      3      -0.8236      1.00000
      4       1.0421      1.00000
      5       1.3929      1.00825
      6       2.9013     -0.00000
      7       3.5086     -0.00000
      8       3.8205     -0.00000
      9       6.5168     -0.00000
     10       6.8666     -0.00000
     11       7.4199      0.00000
     12       9.6377      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.2732      1.00000
      2      -4.1441      1.00000
      3      -0.8236      1.00000
      4       1.0421      1.00000
      5       1.3929      1.00825
      6       2.9013     -0.00000
      7       3.5086     -0.00000
      8       3.8205     -0.00000
      9       6.5168     -0.00000
     10       6.8666     -0.00000
     11       7.4199      0.00000
     12       9.6377      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2732      1.00000
      2      -4.1441      1.00000
      3      -0.8236      1.00000
      4       1.0421      1.00000
      5       1.3929      1.00825
      6       2.9013     -0.00000
      7       3.5086     -0.00000
      8       3.8205     -0.00000
      9       6.5168     -0.00000
     10       6.8666     -0.00000
     11       7.4199      0.00000
     12       9.6377      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.0001      1.00000
      2      -2.9875      1.00000
      3      -1.2321      1.00000
      4      -0.4503      1.00000
      5       0.6000      1.00000
      6       2.1173     -0.02156
      7       3.1227     -0.00000
      8       3.4692     -0.00000
      9       6.0637     -0.00000
     10       6.3625     -0.00000
     11       6.5769     -0.00000
     12       9.2151      0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.0001      1.00000
      2      -2.9875      1.00000
      3      -1.2321      1.00000
      4      -0.4503      1.00000
      5       0.6000      1.00000
      6       2.1173     -0.02156
      7       3.1227     -0.00000
      8       3.4692     -0.00000
      9       6.0637     -0.00000
     10       6.3625     -0.00000
     11       6.5769     -0.00000
     12       9.2151      0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.0001      1.00000
      2      -2.9875      1.00000
      3      -1.2321      1.00000
      4      -0.4503      1.00000
      5       0.6000      1.00000
      6       2.1173     -0.02156
      7       3.1227     -0.00000
      8       3.4692     -0.00000
      9       6.0637     -0.00000
     10       6.3625     -0.00000
     11       6.5769     -0.00000
     12       9.2151      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
  8.115  13.855  -0.000  -0.003  -0.000  -0.000  -0.007  -0.000
 13.855  23.649  -0.000  -0.004  -0.000  -0.000  -0.013  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.004  -0.000   1.879   0.000  -0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472  -0.000   0.000  15.799  -0.000   0.000
 -0.007  -0.013  -0.000   5.474   0.000  -0.000  15.804  -0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000  -0.000  15.799
 pseudopotential strength for first ion, spin component:           2
  8.115  13.855  -0.000  -0.003  -0.000  -0.000  -0.007  -0.000
 13.855  23.649  -0.000  -0.004  -0.000  -0.000  -0.013  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.799  -0.000   0.000
 -0.007  -0.013   0.000   5.474   0.000  -0.000  15.804   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.799
 total augmentation occupancy for first ion, spin component:           1
116.626 -62.293   0.000  -0.086   0.000  -0.000  -0.025  -0.000
-62.293  33.272  -0.000   0.036  -0.000   0.000   0.015   0.000
  0.000  -0.000   2.060   0.000  -0.000  -0.320   0.000   0.000
 -0.086   0.036   0.000   1.808  -0.000   0.000  -0.277   0.000
  0.000  -0.000  -0.000  -0.000   2.060   0.000   0.000  -0.320
 -0.000   0.000  -0.320   0.000   0.000   0.050  -0.000  -0.000
 -0.025   0.015   0.000  -0.277   0.000  -0.000   0.043  -0.000
 -0.000   0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -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      0.0007: real time      0.0007
    FORHF :  cpu time     17.6517: real time     17.7163
    FORNL :  cpu time      0.1437: real time      0.1447
    FORCOR:  cpu time      1.1412: real time      1.1436
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.485E-06 0.183E-06 0.122E+03   -.908E-13 -.527E-13 -.121E+03   -.505E-06 -.184E-06 -.134E+01
   -.442E-07 -.309E-07 0.462E-01   0.144E-12 0.843E-13 -.413E-01   0.561E-08 -.461E-09 -.147E-02
   -.440E-06 -.186E-06 -.122E+03   -.503E-13 -.321E-13 0.121E+03   0.476E-06 0.205E-06 0.138E+01
 -----------------------------------------------------------------------------------------------
   -.141E-05 -.851E-06 -.142E-01   0.258E-14 -.536E-15 -.142E-13   -.238E-07 0.205E-07 0.349E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000000     -0.006574
      2.85746      1.64976      2.30856         0.000000      0.000000     -0.003178
      0.00000      0.00000      4.61402         0.000000      0.000000      0.009752
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.023386


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.13964450 eV

  energy  without entropy=       -8.13863207  energy(sigma->0) =       -8.13930702
 
 d Force = 0.6196871E-05[-0.141E-04, 0.264E-04]  d Energy = 0.1278809E-04-0.659E-05
 d Force =-0.2882231E+00[-0.288E+00,-0.288E+00]  d Ewald  =-0.2882231E+00 0.120E-07


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


    POTLOK:  cpu time      1.1463: real time      1.1488


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.508E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.5904
 eigenvalue spectrum of G is  6.5904


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


    WAVPRE:  cpu time      0.0032: real time      0.0614
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0142: real time      0.0142
    POTLOK:  cpu time      1.1435: real time      1.1460
    EDDIAG:  cpu time     30.8906: real time     31.0082
    CHARGE:  cpu time      0.0516: real time      0.0519
 writing wavefunctions
     LOOP+:  cpu time    309.9385: real time    311.3708


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


    POTLOK:  cpu time      0.3553: real time      0.3563
    SETDIJ:  cpu time      0.7880: real time      0.7895
    TRIAL :  cpu time     31.1649: real time     31.2819
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0520: real time      0.0523
    --------------------------------------------
      LOOP:  cpu time     32.3624: real time     32.5410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1000252E-04  (-0.1632916E-04)
 number of electron       9.0000000 magnetization      -0.0000065
 augmentation part       -0.0022601 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.26604478
  -Hartree energ DENC   =      -333.85511616
  -exchange      EXHF   =        19.74715451
  -V(xc)+E(xc)   XCENC  =       -50.22692404
  PAW double counting   =     62749.60010122   -62689.03140373
  entropy T*S    EENTRO =        -0.00100624
  eigenvalues    EBANDS =       -32.86439012
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13964596 eV

  energy without entropy =       -8.13863972  energy(sigma->0) =       -8.13931055
  exchange ACFDT corr.  =        -0.00230928  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3547: real time      0.3557
    SETDIJ:  cpu time      0.7904: real time      0.7919
    TRIAL :  cpu time     31.0922: real time     31.2086
    CORREC:  cpu time      0.0010: real time      0.0011
    EDDIAG:  cpu time     31.1404: real time     31.2578
    CHARGE:  cpu time      0.0523: real time      0.0526
    --------------------------------------------
      LOOP:  cpu time     63.4316: real time     63.6681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9983854E-05  (-0.5973353E-05)
 number of electron       9.0000000 magnetization      -0.0000065
 augmentation part       -0.0022608 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.26604478
  -Hartree energ DENC   =      -333.83686652
  -exchange      EXHF   =        19.74675637
  -V(xc)+E(xc)   XCENC  =       -50.22698652
  PAW double counting   =     62748.24137570   -62687.67267545
  entropy T*S    EENTRO =        -0.00100378
  eigenvalues    EBANDS =       -32.88240406
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13965594 eV

  energy without entropy =       -8.13865216  energy(sigma->0) =       -8.13932135
  exchange ACFDT corr.  =        -0.00230834  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1513


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.3061       2 -71.0181       3 -71.3005
 
 
 
 E-fermi :   1.7910     XC(G=0):  -4.3797     alpha+bet : -7.1006

 Fermi energy:         1.7909958995

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.9028      1.00000
      2      -9.8356      1.00000
      3      -6.4528      1.00000
      4      -2.3483      1.00000
      5       2.4706     -0.00001
      6       4.9054     -0.00000
      7       5.2674     -0.00000
      8       9.1740      0.00000
      9       9.4317      0.00000
     10      14.8819      0.00000
     11      14.8825      0.00000
     12      15.0074      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4343      1.00000
      2      -9.3633      1.00000
      3      -5.9742      1.00000
      4      -1.8812      1.00000
      5       2.8683     -0.00000
      6       5.2877     -0.00000
      7       5.6474     -0.00000
      8       9.3949      0.00000
      9       9.7568      0.00000
     10      10.4329      0.00000
     11      11.8527      0.00000
     12      12.4589      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4343      1.00000
      2      -9.3633      1.00000
      3      -5.9742      1.00000
      4      -1.8812      1.00000
      5       2.8683     -0.00000
      6       5.2877     -0.00000
      7       5.6474     -0.00000
      8       9.3949      0.00000
      9       9.7568      0.00000
     10      10.4329      0.00000
     11      11.8527      0.00000
     12      12.4589      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4343      1.00000
      2      -9.3633      1.00000
      3      -5.9742      1.00000
      4      -1.8812      1.00000
      5       2.8683     -0.00000
      6       5.2877     -0.00000
      7       5.6474     -0.00000
      8       9.3949      0.00000
      9       9.7568      0.00000
     10      10.4329      0.00000
     11      11.8527      0.00000
     12      12.4589      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0277      1.00000
      2      -7.9430      1.00000
      3      -4.5350      1.00000
      4      -0.4791      1.00000
      5       3.9077     -0.00000
      6       5.0097     -0.00000
      7       6.5075     -0.00000
      8       6.8166     -0.00000
      9       6.8988     -0.00000
     10       9.6057      0.00000
     11      10.6280      0.00000
     12      10.6498      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0277      1.00000
      2      -7.9430      1.00000
      3      -4.5350      1.00000
      4      -0.4791      1.00000
      5       3.9077     -0.00000
      6       5.0097     -0.00000
      7       6.5075     -0.00000
      8       6.8166     -0.00000
      9       6.8988     -0.00000
     10       9.6057      0.00000
     11      10.6280      0.00000
     12      10.6498      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0277      1.00000
      2      -7.9430      1.00000
      3      -4.5350      1.00000
      4      -0.4791      1.00000
      5       3.9077     -0.00000
      6       5.0097     -0.00000
      7       6.5075     -0.00000
      8       6.8166     -0.00000
      9       6.8988     -0.00000
     10       9.6057      0.00000
     11      10.6280      0.00000
     12      10.6498      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.6759      1.00000
      2      -5.5689      1.00000
      3      -2.1914      1.00000
      4      -0.1150      1.00000
      5       1.8318      0.33594
      6       2.2325     -0.00398
      7       5.2812     -0.00000
      8       6.1298     -0.00000
      9       8.3948      0.00000
     10       8.6059      0.00000
     11       8.9148      0.00000
     12       9.5025      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6759      1.00000
      2      -5.5689      1.00000
      3      -2.1914      1.00000
      4      -0.1150      1.00000
      5       1.8318      0.33594
      6       2.2325     -0.00398
      7       5.2812     -0.00000
      8       6.1298     -0.00000
      9       8.3948      0.00000
     10       8.6059      0.00000
     11       8.9148      0.00000
     12       9.5024      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6759      1.00000
      2      -5.5689      1.00000
      3      -2.1914      1.00000
      4      -0.1150      1.00000
      5       1.8318      0.33594
      6       2.2325     -0.00398
      7       5.2812     -0.00000
      8       6.1298     -0.00000
      9       8.3948      0.00000
     10       8.6059      0.00000
     11       8.9148      0.00000
     12       9.5025      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3803      1.00000
      2      -4.3669      1.00000
      3      -2.5907      1.00000
      4      -1.8659      1.00000
      5       1.1137      1.00001
      6       1.4989      1.02909
      7       5.0152     -0.00000
      8       5.0591     -0.00000
      9       8.7850      0.00000
     10       8.8130      0.00000
     11       9.1217      0.00000
     12      10.8281      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3803      1.00000
      2      -4.3669      1.00000
      3      -2.5907      1.00000
      4      -1.8659      1.00000
      5       1.1137      1.00001
      6       1.4989      1.02909
      7       5.0152     -0.00000
      8       5.0591     -0.00000
      9       8.7850      0.00000
     10       8.8130      0.00000
     11       9.1217      0.00000
     12      10.8281      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3803      1.00000
      2      -4.3669      1.00000
      3      -2.5907      1.00000
      4      -1.8659      1.00000
      5       1.1137      1.00001
      6       1.4989      1.02909
      7       5.0152     -0.00000
      8       5.0591     -0.00000
      9       8.7850      0.00000
     10       8.8130      0.00000
     11       9.1217      0.00000
     12      10.8281      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4970      1.00000
      2      -8.4169      1.00000
      3      -5.0143      1.00000
      4      -0.9443      1.00000
      5       3.6403     -0.00000
      6       5.9962     -0.00000
      7       6.3702     -0.00000
      8       7.8016      0.00000
      9       7.9760      0.00000
     10       9.2634      0.00000
     11       9.8557      0.00000
     12      10.3573      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.4970      1.00000
      2      -8.4169      1.00000
      3      -5.0143      1.00000
      4      -0.9443      1.00000
      5       3.6403     -0.00000
      6       5.9962     -0.00000
      7       6.3702     -0.00000
      8       7.8016      0.00000
      9       7.9760      0.00000
     10       9.2634      0.00000
     11       9.8557      0.00000
     12      10.3573      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4970      1.00000
      2      -8.4169      1.00000
      3      -5.0143      1.00000
      4      -0.9443      1.00000
      5       3.6403     -0.00000
      6       5.9962     -0.00000
      7       6.3702     -0.00000
      8       7.8016      0.00000
      9       7.9760      0.00000
     10       9.2634      0.00000
     11       9.8557      0.00000
     12      10.3573      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.6192      1.00000
      2      -6.5179      1.00000
      3      -3.0986      1.00000
      4       0.8507      1.00000
      5       2.7046     -0.00000
      6       4.6050     -0.00000
      7       5.2960     -0.00000
      8       6.1916     -0.00000
      9       7.4711      0.00000
     10       7.8178      0.00000
     11       8.0719      0.00000
     12       8.4028      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.6192      1.00000
      2      -6.5179      1.00000
      3      -3.0986      1.00000
      4       0.8507      1.00000
      5       2.7046     -0.00000
      6       4.6050     -0.00000
      7       5.2960     -0.00000
      8       6.1916     -0.00000
      9       7.4711      0.00000
     10       7.8178      0.00000
     11       8.0719      0.00000
     12       8.4028      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6192      1.00000
      2      -6.5179      1.00000
      3      -3.0986      1.00000
      4       0.8507      1.00000
      5       2.7046     -0.00000
      6       4.6050     -0.00000
      7       5.2960     -0.00000
      8       6.1916     -0.00000
      9       7.4711      0.00000
     10       7.8178      0.00000
     11       8.0719      0.00000
     12       8.4028      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.6192      1.00000
      2      -6.5179      1.00000
      3      -3.0986      1.00000
      4       0.8507      1.00000
      5       2.7046     -0.00000
      6       4.6050     -0.00000
      7       5.2960     -0.00000
      8       6.1916     -0.00000
      9       7.4711      0.00000
     10       7.8178      0.00000
     11       8.0719      0.00000
     12       8.4028      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.6192      1.00000
      2      -6.5179      1.00000
      3      -3.0986      1.00000
      4       0.8507      1.00000
      5       2.7046     -0.00000
      6       4.6050     -0.00000
      7       5.2960     -0.00000
      8       6.1916     -0.00000
      9       7.4711      0.00000
     10       7.8178      0.00000
     11       8.0719      0.00000
     12       8.4028      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6192      1.00000
      2      -6.5179      1.00000
      3      -3.0986      1.00000
      4       0.8507      1.00000
      5       2.7046     -0.00000
      6       4.6050     -0.00000
      7       5.2960     -0.00000
      8       6.1916     -0.00000
      9       7.4711      0.00000
     10       7.8178      0.00000
     11       8.0719      0.00000
     12       8.4028      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7923      1.00000
      2      -3.6812      1.00000
      3      -2.0754      1.00000
      4      -0.3850      1.00000
      5       0.4799      1.00000
      6       3.3040     -0.00000
      7       3.8968     -0.00000
      8       5.3037     -0.00000
      9       6.8508     -0.00000
     10       7.3942      0.00000
     11       8.1303      0.00000
     12       9.9238      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7923      1.00000
      2      -3.6812      1.00000
      3      -2.0754      1.00000
      4      -0.3850      1.00000
      5       0.4799      1.00000
      6       3.3040     -0.00000
      7       3.8968     -0.00000
      8       5.3037     -0.00000
      9       6.8508     -0.00000
     10       7.3942      0.00000
     11       8.1303      0.00000
     12       9.9238      0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7923      1.00000
      2      -3.6812      1.00000
      3      -2.0754      1.00000
      4      -0.3850      1.00000
      5       0.4799      1.00000
      6       3.3040     -0.00000
      7       3.8968     -0.00000
      8       5.3037     -0.00000
      9       6.8508     -0.00000
     10       7.3942      0.00000
     11       8.1303      0.00000
     12       9.9238      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7923      1.00000
      2      -3.6812      1.00000
      3      -2.0754      1.00000
      4      -0.3850      1.00000
      5       0.4799      1.00000
      6       3.3040     -0.00000
      7       3.8968     -0.00000
      8       5.3037     -0.00000
      9       6.8508     -0.00000
     10       7.3942      0.00000
     11       8.1303      0.00000
     12       9.9238      0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7923      1.00000
      2      -3.6812      1.00000
      3      -2.0754      1.00000
      4      -0.3850      1.00000
      5       0.4799      1.00000
      6       3.3040     -0.00000
      7       3.8968     -0.00000
      8       5.3037     -0.00000
      9       6.8508     -0.00000
     10       7.3942      0.00000
     11       8.1303      0.00000
     12       9.9238      0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7923      1.00000
      2      -3.6812      1.00000
      3      -2.0754      1.00000
      4      -0.3850      1.00000
      5       0.4799      1.00000
      6       3.3040     -0.00000
      7       3.8968     -0.00000
      8       5.3037     -0.00000
      9       6.8508     -0.00000
     10       7.3942      0.00000
     11       8.1303      0.00000
     12       9.9238      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2687      1.00000
      2      -4.1417      1.00000
      3      -0.8223      1.00000
      4       1.0467      1.00000
      5       1.3967      1.00839
      6       2.9036     -0.00000
      7       3.5099     -0.00000
      8       3.8226     -0.00000
      9       6.5177     -0.00000
     10       6.8677     -0.00000
     11       7.4195      0.00000
     12       9.6370      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.2687      1.00000
      2      -4.1417      1.00000
      3      -0.8223      1.00000
      4       1.0467      1.00000
      5       1.3967      1.00839
      6       2.9036     -0.00000
      7       3.5099     -0.00000
      8       3.8226     -0.00000
      9       6.5177     -0.00000
     10       6.8677     -0.00000
     11       7.4195      0.00000
     12       9.6370      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2687      1.00000
      2      -4.1417      1.00000
      3      -0.8223      1.00000
      4       1.0467      1.00000
      5       1.3967      1.00839
      6       2.9036     -0.00000
      7       3.5099     -0.00000
      8       3.8226     -0.00000
      9       6.5177     -0.00000
     10       6.8677     -0.00000
     11       7.4195      0.00000
     12       9.6370      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.9953      1.00000
      2      -2.9831      1.00000
      3      -1.2295      1.00000
      4      -0.4480      1.00000
      5       0.6043      1.00000
      6       2.1187     -0.02160
      7       3.1238     -0.00000
      8       3.4707     -0.00000
      9       6.0643     -0.00000
     10       6.3636     -0.00000
     11       6.5784     -0.00000
     12       9.2159      0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9953      1.00000
      2      -2.9831      1.00000
      3      -1.2295      1.00000
      4      -0.4480      1.00000
      5       0.6043      1.00000
      6       2.1187     -0.02160
      7       3.1238     -0.00000
      8       3.4707     -0.00000
      9       6.0643     -0.00000
     10       6.3636     -0.00000
     11       6.5784     -0.00000
     12       9.2159      0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9953      1.00000
      2      -2.9831      1.00000
      3      -1.2295      1.00000
      4      -0.4480      1.00000
      5       0.6043      1.00000
      6       2.1187     -0.02160
      7       3.1238     -0.00000
      8       3.4707     -0.00000
      9       6.0643     -0.00000
     10       6.3636     -0.00000
     11       6.5784     -0.00000
     12       9.2159      0.00000
 Fermi energy:         1.7909958995

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.9028      1.00000
      2      -9.8356      1.00000
      3      -6.4528      1.00000
      4      -2.3483      1.00000
      5       2.4706     -0.00001
      6       4.9054     -0.00000
      7       5.2674     -0.00000
      8       9.1740      0.00000
      9       9.4317      0.00000
     10      14.8819      0.00000
     11      14.8830      0.00000
     12      15.0074      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4344      1.00000
      2      -9.3633      1.00000
      3      -5.9742      1.00000
      4      -1.8813      1.00000
      5       2.8683     -0.00000
      6       5.2877     -0.00000
      7       5.6474     -0.00000
      8       9.3949      0.00000
      9       9.7568      0.00000
     10      10.4329      0.00000
     11      11.8527      0.00000
     12      12.4589      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4344      1.00000
      2      -9.3633      1.00000
      3      -5.9742      1.00000
      4      -1.8813      1.00000
      5       2.8683     -0.00000
      6       5.2877     -0.00000
      7       5.6474     -0.00000
      8       9.3949      0.00000
      9       9.7568      0.00000
     10      10.4329      0.00000
     11      11.8527      0.00000
     12      12.4589      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4344      1.00000
      2      -9.3633      1.00000
      3      -5.9742      1.00000
      4      -1.8813      1.00000
      5       2.8683     -0.00000
      6       5.2877     -0.00000
      7       5.6474     -0.00000
      8       9.3949      0.00000
      9       9.7568      0.00000
     10      10.4329      0.00000
     11      11.8527      0.00000
     12      12.4589      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0277      1.00000
      2      -7.9431      1.00000
      3      -4.5350      1.00000
      4      -0.4791      1.00000
      5       3.9077     -0.00000
      6       5.0097     -0.00000
      7       6.5075     -0.00000
      8       6.8166     -0.00000
      9       6.8988     -0.00000
     10       9.6057      0.00000
     11      10.6280      0.00000
     12      10.6498      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0277      1.00000
      2      -7.9431      1.00000
      3      -4.5350      1.00000
      4      -0.4791      1.00000
      5       3.9077     -0.00000
      6       5.0097     -0.00000
      7       6.5075     -0.00000
      8       6.8166     -0.00000
      9       6.8988     -0.00000
     10       9.6057      0.00000
     11      10.6280      0.00000
     12      10.6498      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0277      1.00000
      2      -7.9431      1.00000
      3      -4.5350      1.00000
      4      -0.4791      1.00000
      5       3.9077     -0.00000
      6       5.0097     -0.00000
      7       6.5075     -0.00000
      8       6.8166     -0.00000
      9       6.8988     -0.00000
     10       9.6057      0.00000
     11      10.6280      0.00000
     12      10.6498      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.6759      1.00000
      2      -5.5689      1.00000
      3      -2.1914      1.00000
      4      -0.1150      1.00000
      5       1.8318      0.33601
      6       2.2325     -0.00398
      7       5.2812     -0.00000
      8       6.1298     -0.00000
      9       8.3948      0.00000
     10       8.6059      0.00000
     11       8.9148      0.00000
     12       9.5024      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6759      1.00000
      2      -5.5689      1.00000
      3      -2.1914      1.00000
      4      -0.1150      1.00000
      5       1.8318      0.33601
      6       2.2325     -0.00398
      7       5.2812     -0.00000
      8       6.1298     -0.00000
      9       8.3948      0.00000
     10       8.6059      0.00000
     11       8.9148      0.00000
     12       9.5024      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6759      1.00000
      2      -5.5689      1.00000
      3      -2.1914      1.00000
      4      -0.1150      1.00000
      5       1.8318      0.33601
      6       2.2325     -0.00398
      7       5.2812     -0.00000
      8       6.1298     -0.00000
      9       8.3948      0.00000
     10       8.6059      0.00000
     11       8.9148      0.00000
     12       9.5024      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3803      1.00000
      2      -4.3669      1.00000
      3      -2.5907      1.00000
      4      -1.8659      1.00000
      5       1.1137      1.00001
      6       1.4989      1.02909
      7       5.0152     -0.00000
      8       5.0591     -0.00000
      9       8.7850      0.00000
     10       8.8130      0.00000
     11       9.1217      0.00000
     12      10.8281      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3803      1.00000
      2      -4.3669      1.00000
      3      -2.5907      1.00000
      4      -1.8659      1.00000
      5       1.1137      1.00001
      6       1.4989      1.02909
      7       5.0152     -0.00000
      8       5.0591     -0.00000
      9       8.7850      0.00000
     10       8.8130      0.00000
     11       9.1217      0.00000
     12      10.8281      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3803      1.00000
      2      -4.3669      1.00000
      3      -2.5907      1.00000
      4      -1.8659      1.00000
      5       1.1137      1.00001
      6       1.4989      1.02909
      7       5.0152     -0.00000
      8       5.0591     -0.00000
      9       8.7850      0.00000
     10       8.8130      0.00000
     11       9.1217      0.00000
     12      10.8281      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4970      1.00000
      2      -8.4169      1.00000
      3      -5.0143      1.00000
      4      -0.9443      1.00000
      5       3.6403     -0.00000
      6       5.9962     -0.00000
      7       6.3702     -0.00000
      8       7.8016      0.00000
      9       7.9760      0.00000
     10       9.2634      0.00000
     11       9.8557      0.00000
     12      10.3573      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.4970      1.00000
      2      -8.4169      1.00000
      3      -5.0143      1.00000
      4      -0.9443      1.00000
      5       3.6403     -0.00000
      6       5.9962     -0.00000
      7       6.3702     -0.00000
      8       7.8016      0.00000
      9       7.9760      0.00000
     10       9.2634      0.00000
     11       9.8557      0.00000
     12      10.3573      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4970      1.00000
      2      -8.4169      1.00000
      3      -5.0143      1.00000
      4      -0.9443      1.00000
      5       3.6403     -0.00000
      6       5.9962     -0.00000
      7       6.3702     -0.00000
      8       7.8016      0.00000
      9       7.9760      0.00000
     10       9.2634      0.00000
     11       9.8557      0.00000
     12      10.3573      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.6192      1.00000
      2      -6.5179      1.00000
      3      -3.0986      1.00000
      4       0.8507      1.00000
      5       2.7046     -0.00000
      6       4.6050     -0.00000
      7       5.2960     -0.00000
      8       6.1916     -0.00000
      9       7.4711      0.00000
     10       7.8178      0.00000
     11       8.0719      0.00000
     12       8.4028      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.6192      1.00000
      2      -6.5179      1.00000
      3      -3.0986      1.00000
      4       0.8507      1.00000
      5       2.7046     -0.00000
      6       4.6050     -0.00000
      7       5.2960     -0.00000
      8       6.1916     -0.00000
      9       7.4711      0.00000
     10       7.8178      0.00000
     11       8.0719      0.00000
     12       8.4028      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6192      1.00000
      2      -6.5179      1.00000
      3      -3.0986      1.00000
      4       0.8507      1.00000
      5       2.7046     -0.00000
      6       4.6050     -0.00000
      7       5.2960     -0.00000
      8       6.1916     -0.00000
      9       7.4711      0.00000
     10       7.8178      0.00000
     11       8.0719      0.00000
     12       8.4028      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.6192      1.00000
      2      -6.5179      1.00000
      3      -3.0986      1.00000
      4       0.8507      1.00000
      5       2.7046     -0.00000
      6       4.6050     -0.00000
      7       5.2960     -0.00000
      8       6.1916     -0.00000
      9       7.4711      0.00000
     10       7.8178      0.00000
     11       8.0719      0.00000
     12       8.4028      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.6192      1.00000
      2      -6.5179      1.00000
      3      -3.0986      1.00000
      4       0.8507      1.00000
      5       2.7046     -0.00000
      6       4.6050     -0.00000
      7       5.2960     -0.00000
      8       6.1916     -0.00000
      9       7.4711      0.00000
     10       7.8178      0.00000
     11       8.0719      0.00000
     12       8.4028      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6192      1.00000
      2      -6.5179      1.00000
      3      -3.0986      1.00000
      4       0.8507      1.00000
      5       2.7046     -0.00000
      6       4.6050     -0.00000
      7       5.2960     -0.00000
      8       6.1916     -0.00000
      9       7.4711      0.00000
     10       7.8178      0.00000
     11       8.0719      0.00000
     12       8.4028      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7923      1.00000
      2      -3.6812      1.00000
      3      -2.0754      1.00000
      4      -0.3850      1.00000
      5       0.4799      1.00000
      6       3.3040     -0.00000
      7       3.8967     -0.00000
      8       5.3037     -0.00000
      9       6.8508     -0.00000
     10       7.3942      0.00000
     11       8.1303      0.00000
     12       9.9238      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7923      1.00000
      2      -3.6812      1.00000
      3      -2.0754      1.00000
      4      -0.3850      1.00000
      5       0.4799      1.00000
      6       3.3040     -0.00000
      7       3.8967     -0.00000
      8       5.3037     -0.00000
      9       6.8508     -0.00000
     10       7.3942      0.00000
     11       8.1303      0.00000
     12       9.9238      0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7923      1.00000
      2      -3.6812      1.00000
      3      -2.0754      1.00000
      4      -0.3850      1.00000
      5       0.4799      1.00000
      6       3.3040     -0.00000
      7       3.8967     -0.00000
      8       5.3037     -0.00000
      9       6.8508     -0.00000
     10       7.3942      0.00000
     11       8.1303      0.00000
     12       9.9238      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7923      1.00000
      2      -3.6812      1.00000
      3      -2.0754      1.00000
      4      -0.3850      1.00000
      5       0.4799      1.00000
      6       3.3040     -0.00000
      7       3.8967     -0.00000
      8       5.3037     -0.00000
      9       6.8508     -0.00000
     10       7.3942      0.00000
     11       8.1303      0.00000
     12       9.9238      0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7923      1.00000
      2      -3.6812      1.00000
      3      -2.0754      1.00000
      4      -0.3850      1.00000
      5       0.4799      1.00000
      6       3.3040     -0.00000
      7       3.8967     -0.00000
      8       5.3037     -0.00000
      9       6.8508     -0.00000
     10       7.3942      0.00000
     11       8.1303      0.00000
     12       9.9238      0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7923      1.00000
      2      -3.6812      1.00000
      3      -2.0754      1.00000
      4      -0.3850      1.00000
      5       0.4799      1.00000
      6       3.3040     -0.00000
      7       3.8967     -0.00000
      8       5.3037     -0.00000
      9       6.8508     -0.00000
     10       7.3942      0.00000
     11       8.1303      0.00000
     12       9.9238      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2687      1.00000
      2      -4.1417      1.00000
      3      -0.8223      1.00000
      4       1.0467      1.00000
      5       1.3967      1.00839
      6       2.9036     -0.00000
      7       3.5099     -0.00000
      8       3.8226     -0.00000
      9       6.5177     -0.00000
     10       6.8677     -0.00000
     11       7.4195      0.00000
     12       9.6370      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.2687      1.00000
      2      -4.1417      1.00000
      3      -0.8223      1.00000
      4       1.0467      1.00000
      5       1.3967      1.00839
      6       2.9036     -0.00000
      7       3.5099     -0.00000
      8       3.8226     -0.00000
      9       6.5177     -0.00000
     10       6.8677     -0.00000
     11       7.4195      0.00000
     12       9.6370      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2687      1.00000
      2      -4.1417      1.00000
      3      -0.8223      1.00000
      4       1.0467      1.00000
      5       1.3967      1.00839
      6       2.9036     -0.00000
      7       3.5099     -0.00000
      8       3.8226     -0.00000
      9       6.5177     -0.00000
     10       6.8677     -0.00000
     11       7.4195      0.00000
     12       9.6370      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.9953      1.00000
      2      -2.9831      1.00000
      3      -1.2295      1.00000
      4      -0.4480      1.00000
      5       0.6043      1.00000
      6       2.1187     -0.02160
      7       3.1238     -0.00000
      8       3.4707     -0.00000
      9       6.0643     -0.00000
     10       6.3636     -0.00000
     11       6.5784     -0.00000
     12       9.2159      0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9953      1.00000
      2      -2.9831      1.00000
      3      -1.2295      1.00000
      4      -0.4480      1.00000
      5       0.6043      1.00000
      6       2.1187     -0.02160
      7       3.1238     -0.00000
      8       3.4707     -0.00000
      9       6.0643     -0.00000
     10       6.3636     -0.00000
     11       6.5784     -0.00000
     12       9.2159      0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9953      1.00000
      2      -2.9831      1.00000
      3      -1.2295      1.00000
      4      -0.4480      1.00000
      5       0.6043      1.00000
      6       2.1187     -0.02160
      7       3.1238     -0.00000
      8       3.4707     -0.00000
      9       6.0643     -0.00000
     10       6.3636     -0.00000
     11       6.5784     -0.00000
     12       9.2159      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
  8.115  13.855  -0.000  -0.003  -0.000  -0.000  -0.007  -0.000
 13.855  23.649  -0.000  -0.004  -0.000  -0.000  -0.013  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004   0.000   1.879  -0.000   0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.799   0.000   0.000
 -0.007  -0.013   0.000   5.474  -0.000   0.000  15.804   0.000
 -0.000  -0.000   0.000  -0.000   5.472   0.000   0.000  15.799
 pseudopotential strength for first ion, spin component:           2
  8.115  13.855  -0.000  -0.003  -0.000  -0.000  -0.007  -0.000
 13.855  23.649  -0.000  -0.004  -0.000  -0.000  -0.013  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004  -0.000   1.879  -0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.799   0.000   0.000
 -0.007  -0.013   0.000   5.474   0.000   0.000  15.804   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.799
 total augmentation occupancy for first ion, spin component:           1
116.606 -62.282   0.000  -0.086   0.000  -0.000  -0.025  -0.000
-62.282  33.267  -0.000   0.036  -0.000   0.000   0.015   0.000
  0.000  -0.000   2.060  -0.000  -0.000  -0.320   0.000   0.000
 -0.086   0.036  -0.000   1.808  -0.000   0.000  -0.277   0.000
  0.000  -0.000  -0.000  -0.000   2.060   0.000   0.000  -0.320
 -0.000   0.000  -0.320   0.000   0.000   0.050  -0.000  -0.000
 -0.025   0.015   0.000  -0.277   0.000  -0.000   0.043  -0.000
 -0.000   0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   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      0.0007: real time      0.0007
    FORHF :  cpu time     17.6753: real time     17.7407
    FORNL :  cpu time      0.1441: real time      0.1450
    FORCOR:  cpu time      1.1407: real time      1.1432
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.448E-06 0.190E-06 0.122E+03   -.974E-13 -.594E-13 -.121E+03   -.478E-06 -.204E-06 -.134E+01
   -.136E-06 -.874E-07 0.482E-01   0.154E-12 0.883E-13 -.330E-01   0.156E-06 0.924E-07 -.104E-02
   -.642E-06 -.363E-06 -.122E+03   -.543E-13 -.294E-13 0.121E+03   0.712E-06 0.407E-06 0.135E+01
 -----------------------------------------------------------------------------------------------
   -.118E-05 -.755E-06 0.112E-01   0.258E-14 -.536E-15 0.000E+00   0.390E-06 0.295E-06 0.107E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000000     -0.002845
      2.85746      1.64976      2.30855         0.000000      0.000000      0.007426
      0.00000      0.00000      4.61462         0.000000      0.000000     -0.004581
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000      0.022996


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.13965594 eV

  energy  without entropy=       -8.13865216  energy(sigma->0) =       -8.13932135
 
 d Force = 0.1507337E-05[-0.285E-05, 0.586E-05]  d Energy = 0.1144337E-04-0.994E-05
 d Force = 0.7189677E-01[ 0.719E-01, 0.719E-01]  d Ewald  = 0.7189677E-01-0.112E-09


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


    POTLOK:  cpu time      1.1419: real time      1.1445


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.367E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.7749
 eigenvalue spectrum of G is  6.9319  0.6179


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


    WAVPRE:  cpu time      0.0032: real time      0.0627
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0142: real time      0.0143
    POTLOK:  cpu time      1.1422: real time      1.1447
    EDDIAG:  cpu time     31.2792: real time     31.3968
    CHARGE:  cpu time      0.0513: real time      0.0516
 writing wavefunctions
     LOOP+:  cpu time    148.6150: real time    149.4261


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


    POTLOK:  cpu time      0.3551: real time      0.3561
    SETDIJ:  cpu time      0.7883: real time      0.7898
    TRIAL :  cpu time     31.2188: real time     31.3365
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0521: real time      0.0523
    --------------------------------------------
      LOOP:  cpu time     32.4174: real time     32.5992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1727872E-03  (-0.4060412E-03)
 number of electron       9.0000000 magnetization      -0.0000059
 augmentation part       -0.0022636 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.20949397
  -Hartree energ DENC   =      -333.77438075
  -exchange      EXHF   =        19.74629484
  -V(xc)+E(xc)   XCENC  =       -50.22721017
  PAW double counting   =     62743.96856334   -62683.39983929
  entropy T*S    EENTRO =        -0.00099846
  eigenvalues    EBANDS =       -32.88729269
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13947317 eV

  energy without entropy =       -8.13847471  energy(sigma->0) =       -8.13914035
  exchange ACFDT corr.  =        -0.00230524  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3547: real time      0.3558
    SETDIJ:  cpu time      0.7886: real time      0.7901
    TRIAL :  cpu time     30.9804: real time     31.0991
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0522: real time      0.0524
    --------------------------------------------
      LOOP:  cpu time     32.1773: real time     32.2989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1762259E-03  ( 0.1360525E-04)
 number of electron       9.0000000 magnetization      -0.0000059
 augmentation part       -0.0022651 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.20949397
  -Hartree energ DENC   =      -333.76871881
  -exchange      EXHF   =        19.74621602
  -V(xc)+E(xc)   XCENC  =       -50.22723705
  PAW double counting   =     62742.86734959   -62682.29864553
  entropy T*S    EENTRO =        -0.00099828
  eigenvalues    EBANDS =       -32.89300533
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13964940 eV

  energy without entropy =       -8.13865111  energy(sigma->0) =       -8.13931664
  exchange ACFDT corr.  =        -0.00230518  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3553: real time      0.3563
    SETDIJ:  cpu time      0.7889: real time      0.7904
    TRIAL :  cpu time     31.1359: real time     31.2527
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0527: real time      0.0529
    --------------------------------------------
      LOOP:  cpu time     32.3341: real time     32.4537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4644770E-04  (-0.9139723E-04)
 number of electron       9.0000000 magnetization      -0.0000058
 augmentation part       -0.0022666 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.20949397
  -Hartree energ DENC   =      -333.76269696
  -exchange      EXHF   =        19.74612703
  -V(xc)+E(xc)   XCENC  =       -50.22726916
  PAW double counting   =     62741.35637349   -62680.78767593
  entropy T*S    EENTRO =        -0.00099792
  eigenvalues    EBANDS =       -32.89885332
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13960295 eV

  energy without entropy =       -8.13860503  energy(sigma->0) =       -8.13927031
  exchange ACFDT corr.  =        -0.00230512  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3560
    SETDIJ:  cpu time      0.7872: real time      0.7887
    TRIAL :  cpu time     30.9388: real time     31.0458
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0526: real time      0.0529
    --------------------------------------------
      LOOP:  cpu time     32.1351: real time     32.2448

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5591628E-04  (-0.1793313E-04)
 number of electron       9.0000000 magnetization      -0.0000057
 augmentation part       -0.0022677 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.20949397
  -Hartree energ DENC   =      -333.75911508
  -exchange      EXHF   =        19.74606445
  -V(xc)+E(xc)   XCENC  =       -50.22729251
  PAW double counting   =     62740.15536912   -62679.58667073
  entropy T*S    EENTRO =        -0.00099791
  eigenvalues    EBANDS =       -32.90240638
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13965887 eV

  energy without entropy =       -8.13866096  energy(sigma->0) =       -8.13932623
  exchange ACFDT corr.  =        -0.00230498  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3551: real time      0.3562
    SETDIJ:  cpu time      0.7876: real time      0.7891
    TRIAL :  cpu time     31.1065: real time     31.2222
    CORREC:  cpu time      0.0010: real time      0.0010
    EDDIAG:  cpu time     31.0578: real time     31.1740
    CHARGE:  cpu time      0.0517: real time      0.0520
    --------------------------------------------
      LOOP:  cpu time     63.3603: real time     63.5949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7307344E-05  (-0.8905861E-05)
 number of electron       9.0000000 magnetization      -0.0000056
 augmentation part       -0.0022684 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.20949397
  -Hartree energ DENC   =      -333.75839735
  -exchange      EXHF   =        19.74604540
  -V(xc)+E(xc)   XCENC  =       -50.22730130
  PAW double counting   =     62739.44932913   -62678.88062587
  entropy T*S    EENTRO =        -0.00099820
  eigenvalues    EBANDS =       -32.90308928
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13965156 eV

  energy without entropy =       -8.13865336  energy(sigma->0) =       -8.13931883
  exchange ACFDT corr.  =        -0.00230497  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1407


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2879       2 -71.0226       3 -71.3224
 
 
 
 E-fermi :   1.7911     XC(G=0):  -4.3802     alpha+bet : -7.1006

 Fermi energy:         1.7911384312

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.9059      1.00000
      2      -9.8374      1.00000
      3      -6.4548      1.00000
      4      -2.3499      1.00000
      5       2.4697     -0.00001
      6       4.9063     -0.00000
      7       5.2679     -0.00000
      8       9.1738      0.00000
      9       9.4319      0.00000
     10      14.8786      0.00000
     11      14.8795      0.00000
     12      15.0043      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4375      1.00000
      2      -9.3651      1.00000
      3      -5.9763      1.00000
      4      -1.8828      1.00000
      5       2.8675     -0.00000
      6       5.2887     -0.00000
      7       5.6479     -0.00000
      8       9.3944      0.00000
      9       9.7569      0.00000
     10      10.4302      0.00000
     11      11.8508      0.00000
     12      12.4556      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4375      1.00000
      2      -9.3651      1.00000
      3      -5.9763      1.00000
      4      -1.8828      1.00000
      5       2.8675     -0.00000
      6       5.2887     -0.00000
      7       5.6479     -0.00000
      8       9.3944      0.00000
      9       9.7569      0.00000
     10      10.4302      0.00000
     11      11.8508      0.00000
     12      12.4556      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4375      1.00000
      2      -9.3651      1.00000
      3      -5.9763      1.00000
      4      -1.8828      1.00000
      5       2.8675     -0.00000
      6       5.2887     -0.00000
      7       5.6479     -0.00000
      8       9.3944      0.00000
      9       9.7569      0.00000
     10      10.4302      0.00000
     11      11.8508      0.00000
     12      12.4556      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0308      1.00000
      2      -7.9449      1.00000
      3      -4.5370      1.00000
      4      -0.4807      1.00000
      5       3.9066     -0.00000
      6       5.0074     -0.00000
      7       6.5081     -0.00000
      8       6.8163     -0.00000
      9       6.8976     -0.00000
     10       9.6037      0.00000
     11      10.6248      0.00000
     12      10.6491      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0308      1.00000
      2      -7.9449      1.00000
      3      -4.5370      1.00000
      4      -0.4807      1.00000
      5       3.9066     -0.00000
      6       5.0074     -0.00000
      7       6.5081     -0.00000
      8       6.8163     -0.00000
      9       6.8976     -0.00000
     10       9.6037      0.00000
     11      10.6248      0.00000
     12      10.6491      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0308      1.00000
      2      -7.9449      1.00000
      3      -4.5370      1.00000
      4      -0.4807      1.00000
      5       3.9066     -0.00000
      6       5.0074     -0.00000
      7       6.5081     -0.00000
      8       6.8163     -0.00000
      9       6.8976     -0.00000
     10       9.6037      0.00000
     11      10.6248      0.00000
     12      10.6491      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.6790      1.00000
      2      -5.5708      1.00000
      3      -2.1935      1.00000
      4      -0.1179      1.00000
      5       1.8303      0.33594
      6       2.2307     -0.00397
      7       5.2790     -0.00000
      8       6.1289     -0.00000
      9       8.3955      0.00000
     10       8.6059      0.00000
     11       8.9138      0.00000
     12       9.4992      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6790      1.00000
      2      -5.5708      1.00000
      3      -2.1935      1.00000
      4      -0.1179      1.00000
      5       1.8303      0.33594
      6       2.2307     -0.00397
      7       5.2790     -0.00000
      8       6.1289     -0.00000
      9       8.3955      0.00000
     10       8.6059      0.00000
     11       8.9138      0.00000
     12       9.4992      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6790      1.00000
      2      -5.5708      1.00000
      3      -2.1935      1.00000
      4      -0.1179      1.00000
      5       1.8303      0.33594
      6       2.2307     -0.00397
      7       5.2790     -0.00000
      8       6.1289     -0.00000
      9       8.3955      0.00000
     10       8.6059      0.00000
     11       8.9138      0.00000
     12       9.4992      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3835      1.00000
      2      -4.3699      1.00000
      3      -2.5925      1.00000
      4      -1.8678      1.00000
      5       1.1120      1.00001
      6       1.4967      1.02898
      7       5.0137     -0.00000
      8       5.0575     -0.00000
      9       8.7842      0.00000
     10       8.8119      0.00000
     11       9.1187      0.00000
     12      10.8262      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3835      1.00000
      2      -4.3699      1.00000
      3      -2.5925      1.00000
      4      -1.8678      1.00000
      5       1.1120      1.00001
      6       1.4967      1.02898
      7       5.0137     -0.00000
      8       5.0575     -0.00000
      9       8.7841      0.00000
     10       8.8119      0.00000
     11       9.1187      0.00000
     12      10.8262      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3835      1.00000
      2      -4.3699      1.00000
      3      -2.5925      1.00000
      4      -1.8678      1.00000
      5       1.1120      1.00001
      6       1.4967      1.02898
      7       5.0137     -0.00000
      8       5.0575     -0.00000
      9       8.7842      0.00000
     10       8.8119      0.00000
     11       9.1187      0.00000
     12      10.8262      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.5001      1.00000
      2      -8.4188      1.00000
      3      -5.0164      1.00000
      4      -0.9459      1.00000
      5       3.6395     -0.00000
      6       5.9969     -0.00000
      7       6.3707     -0.00000
      8       7.7989      0.00000
      9       7.9732      0.00000
     10       9.2615      0.00000
     11       9.8534      0.00000
     12      10.3564      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.5001      1.00000
      2      -8.4188      1.00000
      3      -5.0164      1.00000
      4      -0.9459      1.00000
      5       3.6395     -0.00000
      6       5.9969     -0.00000
      7       6.3707     -0.00000
      8       7.7989      0.00000
      9       7.9732      0.00000
     10       9.2615      0.00000
     11       9.8534      0.00000
     12      10.3564      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.5001      1.00000
      2      -8.4188      1.00000
      3      -5.0164      1.00000
      4      -0.9459      1.00000
      5       3.6395     -0.00000
      6       5.9969     -0.00000
      7       6.3707     -0.00000
      8       7.7989      0.00000
      9       7.9732      0.00000
     10       9.2615      0.00000
     11       9.8534      0.00000
     12      10.3564      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.6223      1.00000
      2      -6.5197      1.00000
      3      -3.1006      1.00000
      4       0.8490      1.00000
      5       2.7018     -0.00000
      6       4.6034     -0.00000
      7       5.2945     -0.00000
      8       6.1893     -0.00000
      9       7.4700      0.00000
     10       7.8177      0.00000
     11       8.0715      0.00000
     12       8.4014      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.6223      1.00000
      2      -6.5197      1.00000
      3      -3.1006      1.00000
      4       0.8490      1.00000
      5       2.7018     -0.00000
      6       4.6034     -0.00000
      7       5.2945     -0.00000
      8       6.1893     -0.00000
      9       7.4700      0.00000
     10       7.8177      0.00000
     11       8.0715      0.00000
     12       8.4014      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6223      1.00000
      2      -6.5197      1.00000
      3      -3.1006      1.00000
      4       0.8490      1.00000
      5       2.7018     -0.00000
      6       4.6034     -0.00000
      7       5.2945     -0.00000
      8       6.1893     -0.00000
      9       7.4700      0.00000
     10       7.8177      0.00000
     11       8.0715      0.00000
     12       8.4014      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.6223      1.00000
      2      -6.5197      1.00000
      3      -3.1006      1.00000
      4       0.8490      1.00000
      5       2.7018     -0.00000
      6       4.6034     -0.00000
      7       5.2945     -0.00000
      8       6.1893     -0.00000
      9       7.4700      0.00000
     10       7.8177      0.00000
     11       8.0715      0.00000
     12       8.4014      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.6223      1.00000
      2      -6.5197      1.00000
      3      -3.1006      1.00000
      4       0.8490      1.00000
      5       2.7018     -0.00000
      6       4.6034     -0.00000
      7       5.2945     -0.00000
      8       6.1893     -0.00000
      9       7.4700      0.00000
     10       7.8177      0.00000
     11       8.0715      0.00000
     12       8.4014      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6223      1.00000
      2      -6.5197      1.00000
      3      -3.1006      1.00000
      4       0.8490      1.00000
      5       2.7018     -0.00000
      6       4.6034     -0.00000
      7       5.2945     -0.00000
      8       6.1893     -0.00000
      9       7.4700      0.00000
     10       7.8177      0.00000
     11       8.0715      0.00000
     12       8.4014      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7954      1.00000
      2      -3.6831      1.00000
      3      -2.0785      1.00000
      4      -0.3870      1.00000
      5       0.4781      1.00000
      6       3.3024     -0.00000
      7       3.8946     -0.00000
      8       5.3010     -0.00000
      9       6.8495     -0.00000
     10       7.3922      0.00000
     11       8.1294      0.00000
     12       9.9217      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7954      1.00000
      2      -3.6831      1.00000
      3      -2.0785      1.00000
      4      -0.3870      1.00000
      5       0.4781      1.00000
      6       3.3024     -0.00000
      7       3.8946     -0.00000
      8       5.3010     -0.00000
      9       6.8495     -0.00000
     10       7.3922      0.00000
     11       8.1294      0.00000
     12       9.9217      0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7954      1.00000
      2      -3.6831      1.00000
      3      -2.0785      1.00000
      4      -0.3870      1.00000
      5       0.4781      1.00000
      6       3.3024     -0.00000
      7       3.8946     -0.00000
      8       5.3010     -0.00000
      9       6.8495     -0.00000
     10       7.3922      0.00000
     11       8.1294      0.00000
     12       9.9217      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7954      1.00000
      2      -3.6831      1.00000
      3      -2.0785      1.00000
      4      -0.3870      1.00000
      5       0.4781      1.00000
      6       3.3024     -0.00000
      7       3.8946     -0.00000
      8       5.3010     -0.00000
      9       6.8495     -0.00000
     10       7.3922      0.00000
     11       8.1294      0.00000
     12       9.9217      0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7954      1.00000
      2      -3.6831      1.00000
      3      -2.0785      1.00000
      4      -0.3870      1.00000
      5       0.4781      1.00000
      6       3.3024     -0.00000
      7       3.8946     -0.00000
      8       5.3010     -0.00000
      9       6.8495     -0.00000
     10       7.3922      0.00000
     11       8.1294      0.00000
     12       9.9217      0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7954      1.00000
      2      -3.6831      1.00000
      3      -2.0785      1.00000
      4      -0.3870      1.00000
      5       0.4781      1.00000
      6       3.3024     -0.00000
      7       3.8946     -0.00000
      8       5.3010     -0.00000
      9       6.8495     -0.00000
     10       7.3922      0.00000
     11       8.1294      0.00000
     12       9.9217      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2718      1.00000
      2      -4.1435      1.00000
      3      -0.8244      1.00000
      4       1.0436      1.00000
      5       1.3940      1.00848
      6       2.9018     -0.00000
      7       3.5083     -0.00000
      8       3.8208     -0.00000
      9       6.5158     -0.00000
     10       6.8654     -0.00000
     11       7.4183      0.00000
     12       9.6357      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.2718      1.00000
      2      -4.1435      1.00000
      3      -0.8244      1.00000
      4       1.0436      1.00000
      5       1.3940      1.00848
      6       2.9018     -0.00000
      7       3.5083     -0.00000
      8       3.8208     -0.00000
      9       6.5158     -0.00000
     10       6.8654     -0.00000
     11       7.4183      0.00000
     12       9.6357      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2718      1.00000
      2      -4.1435      1.00000
      3      -0.8244      1.00000
      4       1.0436      1.00000
      5       1.3940      1.00848
      6       2.9018     -0.00000
      7       3.5083     -0.00000
      8       3.8208     -0.00000
      9       6.5158     -0.00000
     10       6.8654     -0.00000
     11       7.4183      0.00000
     12       9.6357      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.9987      1.00000
      2      -2.9860      1.00000
      3      -1.2313      1.00000
      4      -0.4499      1.00000
      5       0.6014      1.00000
      6       2.1168     -0.02164
      7       3.1217     -0.00000
      8       3.4691     -0.00000
      9       6.0632     -0.00000
     10       6.3618     -0.00000
     11       6.5759     -0.00000
     12       9.2139      0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9987      1.00000
      2      -2.9860      1.00000
      3      -1.2313      1.00000
      4      -0.4499      1.00000
      5       0.6014      1.00000
      6       2.1168     -0.02164
      7       3.1217     -0.00000
      8       3.4691     -0.00000
      9       6.0632     -0.00000
     10       6.3618     -0.00000
     11       6.5759     -0.00000
     12       9.2139      0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9987      1.00000
      2      -2.9860      1.00000
      3      -1.2313      1.00000
      4      -0.4499      1.00000
      5       0.6014      1.00000
      6       2.1168     -0.02164
      7       3.1217     -0.00000
      8       3.4691     -0.00000
      9       6.0632     -0.00000
     10       6.3618     -0.00000
     11       6.5759     -0.00000
     12       9.2139      0.00000
 Fermi energy:         1.7911384312

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.9059      1.00000
      2      -9.8374      1.00000
      3      -6.4548      1.00000
      4      -2.3499      1.00000
      5       2.4697     -0.00001
      6       4.9063     -0.00000
      7       5.2679     -0.00000
      8       9.1738      0.00000
      9       9.4319      0.00000
     10      14.8786      0.00000
     11      14.8793      0.00000
     12      15.0043      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4375      1.00000
      2      -9.3651      1.00000
      3      -5.9763      1.00000
      4      -1.8829      1.00000
      5       2.8675     -0.00000
      6       5.2887     -0.00000
      7       5.6479     -0.00000
      8       9.3944      0.00000
      9       9.7568      0.00000
     10      10.4302      0.00000
     11      11.8508      0.00000
     12      12.4556      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4375      1.00000
      2      -9.3651      1.00000
      3      -5.9763      1.00000
      4      -1.8829      1.00000
      5       2.8675     -0.00000
      6       5.2887     -0.00000
      7       5.6479     -0.00000
      8       9.3944      0.00000
      9       9.7568      0.00000
     10      10.4302      0.00000
     11      11.8508      0.00000
     12      12.4556      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4375      1.00000
      2      -9.3651      1.00000
      3      -5.9763      1.00000
      4      -1.8829      1.00000
      5       2.8675     -0.00000
      6       5.2887     -0.00000
      7       5.6479     -0.00000
      8       9.3944      0.00000
      9       9.7568      0.00000
     10      10.4302      0.00000
     11      11.8508      0.00000
     12      12.4556      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0308      1.00000
      2      -7.9449      1.00000
      3      -4.5370      1.00000
      4      -0.4807      1.00000
      5       3.9066     -0.00000
      6       5.0074     -0.00000
      7       6.5081     -0.00000
      8       6.8163     -0.00000
      9       6.8976     -0.00000
     10       9.6037      0.00000
     11      10.6248      0.00000
     12      10.6491      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0308      1.00000
      2      -7.9449      1.00000
      3      -4.5370      1.00000
      4      -0.4807      1.00000
      5       3.9066     -0.00000
      6       5.0074     -0.00000
      7       6.5081     -0.00000
      8       6.8163     -0.00000
      9       6.8976     -0.00000
     10       9.6037      0.00000
     11      10.6248      0.00000
     12      10.6491      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0308      1.00000
      2      -7.9449      1.00000
      3      -4.5370      1.00000
      4      -0.4807      1.00000
      5       3.9066     -0.00000
      6       5.0074     -0.00000
      7       6.5081     -0.00000
      8       6.8163     -0.00000
      9       6.8976     -0.00000
     10       9.6037      0.00000
     11      10.6248      0.00000
     12      10.6491      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.6790      1.00000
      2      -5.5708      1.00000
      3      -2.1935      1.00000
      4      -0.1179      1.00000
      5       1.8303      0.33600
      6       2.2307     -0.00397
      7       5.2790     -0.00000
      8       6.1289     -0.00000
      9       8.3955      0.00000
     10       8.6059      0.00000
     11       8.9138      0.00000
     12       9.4992      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6790      1.00000
      2      -5.5708      1.00000
      3      -2.1935      1.00000
      4      -0.1179      1.00000
      5       1.8303      0.33600
      6       2.2307     -0.00397
      7       5.2790     -0.00000
      8       6.1289     -0.00000
      9       8.3955      0.00000
     10       8.6059      0.00000
     11       8.9138      0.00000
     12       9.4992      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6790      1.00000
      2      -5.5708      1.00000
      3      -2.1935      1.00000
      4      -0.1179      1.00000
      5       1.8303      0.33600
      6       2.2307     -0.00397
      7       5.2790     -0.00000
      8       6.1289     -0.00000
      9       8.3955      0.00000
     10       8.6059      0.00000
     11       8.9138      0.00000
     12       9.4992      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3835      1.00000
      2      -4.3699      1.00000
      3      -2.5925      1.00000
      4      -1.8678      1.00000
      5       1.1120      1.00001
      6       1.4967      1.02898
      7       5.0137     -0.00000
      8       5.0575     -0.00000
      9       8.7842      0.00000
     10       8.8119      0.00000
     11       9.1187      0.00000
     12      10.8262      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3835      1.00000
      2      -4.3699      1.00000
      3      -2.5925      1.00000
      4      -1.8678      1.00000
      5       1.1120      1.00001
      6       1.4967      1.02898
      7       5.0137     -0.00000
      8       5.0575     -0.00000
      9       8.7841      0.00000
     10       8.8119      0.00000
     11       9.1187      0.00000
     12      10.8262      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3835      1.00000
      2      -4.3699      1.00000
      3      -2.5925      1.00000
      4      -1.8678      1.00000
      5       1.1120      1.00001
      6       1.4967      1.02898
      7       5.0137     -0.00000
      8       5.0575     -0.00000
      9       8.7842      0.00000
     10       8.8119      0.00000
     11       9.1187      0.00000
     12      10.8262      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.5001      1.00000
      2      -8.4188      1.00000
      3      -5.0164      1.00000
      4      -0.9459      1.00000
      5       3.6395     -0.00000
      6       5.9969     -0.00000
      7       6.3707     -0.00000
      8       7.7989      0.00000
      9       7.9732      0.00000
     10       9.2615      0.00000
     11       9.8534      0.00000
     12      10.3564      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.5001      1.00000
      2      -8.4188      1.00000
      3      -5.0164      1.00000
      4      -0.9459      1.00000
      5       3.6395     -0.00000
      6       5.9969     -0.00000
      7       6.3707     -0.00000
      8       7.7989      0.00000
      9       7.9732      0.00000
     10       9.2615      0.00000
     11       9.8534      0.00000
     12      10.3564      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.5001      1.00000
      2      -8.4188      1.00000
      3      -5.0164      1.00000
      4      -0.9459      1.00000
      5       3.6395     -0.00000
      6       5.9969     -0.00000
      7       6.3707     -0.00000
      8       7.7989      0.00000
      9       7.9732      0.00000
     10       9.2615      0.00000
     11       9.8534      0.00000
     12      10.3564      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.6223      1.00000
      2      -6.5197      1.00000
      3      -3.1006      1.00000
      4       0.8490      1.00000
      5       2.7018     -0.00000
      6       4.6034     -0.00000
      7       5.2945     -0.00000
      8       6.1893     -0.00000
      9       7.4700      0.00000
     10       7.8177      0.00000
     11       8.0715      0.00000
     12       8.4014      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.6223      1.00000
      2      -6.5197      1.00000
      3      -3.1006      1.00000
      4       0.8490      1.00000
      5       2.7018     -0.00000
      6       4.6034     -0.00000
      7       5.2945     -0.00000
      8       6.1893     -0.00000
      9       7.4700      0.00000
     10       7.8177      0.00000
     11       8.0715      0.00000
     12       8.4014      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6223      1.00000
      2      -6.5197      1.00000
      3      -3.1006      1.00000
      4       0.8490      1.00000
      5       2.7018     -0.00000
      6       4.6034     -0.00000
      7       5.2945     -0.00000
      8       6.1893     -0.00000
      9       7.4700      0.00000
     10       7.8177      0.00000
     11       8.0715      0.00000
     12       8.4014      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.6223      1.00000
      2      -6.5197      1.00000
      3      -3.1006      1.00000
      4       0.8490      1.00000
      5       2.7018     -0.00000
      6       4.6034     -0.00000
      7       5.2945     -0.00000
      8       6.1893     -0.00000
      9       7.4700      0.00000
     10       7.8177      0.00000
     11       8.0715      0.00000
     12       8.4014      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.6223      1.00000
      2      -6.5197      1.00000
      3      -3.1006      1.00000
      4       0.8490      1.00000
      5       2.7018     -0.00000
      6       4.6034     -0.00000
      7       5.2945     -0.00000
      8       6.1893     -0.00000
      9       7.4700      0.00000
     10       7.8177      0.00000
     11       8.0715      0.00000
     12       8.4014      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6223      1.00000
      2      -6.5197      1.00000
      3      -3.1006      1.00000
      4       0.8490      1.00000
      5       2.7018     -0.00000
      6       4.6034     -0.00000
      7       5.2945     -0.00000
      8       6.1893     -0.00000
      9       7.4700      0.00000
     10       7.8177      0.00000
     11       8.0715      0.00000
     12       8.4014      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7954      1.00000
      2      -3.6831      1.00000
      3      -2.0785      1.00000
      4      -0.3870      1.00000
      5       0.4781      1.00000
      6       3.3024     -0.00000
      7       3.8945     -0.00000
      8       5.3010     -0.00000
      9       6.8495     -0.00000
     10       7.3922      0.00000
     11       8.1294      0.00000
     12       9.9217      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7954      1.00000
      2      -3.6831      1.00000
      3      -2.0785      1.00000
      4      -0.3870      1.00000
      5       0.4781      1.00000
      6       3.3024     -0.00000
      7       3.8945     -0.00000
      8       5.3010     -0.00000
      9       6.8495     -0.00000
     10       7.3922      0.00000
     11       8.1294      0.00000
     12       9.9217      0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7954      1.00000
      2      -3.6831      1.00000
      3      -2.0785      1.00000
      4      -0.3870      1.00000
      5       0.4781      1.00000
      6       3.3024     -0.00000
      7       3.8945     -0.00000
      8       5.3010     -0.00000
      9       6.8495     -0.00000
     10       7.3922      0.00000
     11       8.1294      0.00000
     12       9.9217      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7954      1.00000
      2      -3.6831      1.00000
      3      -2.0785      1.00000
      4      -0.3870      1.00000
      5       0.4781      1.00000
      6       3.3024     -0.00000
      7       3.8945     -0.00000
      8       5.3010     -0.00000
      9       6.8495     -0.00000
     10       7.3922      0.00000
     11       8.1294      0.00000
     12       9.9217      0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7954      1.00000
      2      -3.6831      1.00000
      3      -2.0785      1.00000
      4      -0.3870      1.00000
      5       0.4781      1.00000
      6       3.3024     -0.00000
      7       3.8945     -0.00000
      8       5.3010     -0.00000
      9       6.8495     -0.00000
     10       7.3922      0.00000
     11       8.1294      0.00000
     12       9.9217      0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7954      1.00000
      2      -3.6831      1.00000
      3      -2.0785      1.00000
      4      -0.3870      1.00000
      5       0.4781      1.00000
      6       3.3024     -0.00000
      7       3.8945     -0.00000
      8       5.3010     -0.00000
      9       6.8495     -0.00000
     10       7.3922      0.00000
     11       8.1294      0.00000
     12       9.9217      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2718      1.00000
      2      -4.1435      1.00000
      3      -0.8244      1.00000
      4       1.0436      1.00000
      5       1.3940      1.00848
      6       2.9018     -0.00000
      7       3.5083     -0.00000
      8       3.8208     -0.00000
      9       6.5158     -0.00000
     10       6.8654     -0.00000
     11       7.4183      0.00000
     12       9.6357      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.2718      1.00000
      2      -4.1435      1.00000
      3      -0.8244      1.00000
      4       1.0436      1.00000
      5       1.3940      1.00848
      6       2.9018     -0.00000
      7       3.5083     -0.00000
      8       3.8208     -0.00000
      9       6.5158     -0.00000
     10       6.8654     -0.00000
     11       7.4183      0.00000
     12       9.6357      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2718      1.00000
      2      -4.1435      1.00000
      3      -0.8244      1.00000
      4       1.0436      1.00000
      5       1.3940      1.00848
      6       2.9018     -0.00000
      7       3.5083     -0.00000
      8       3.8208     -0.00000
      9       6.5158     -0.00000
     10       6.8654     -0.00000
     11       7.4183      0.00000
     12       9.6357      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.9987      1.00000
      2      -2.9860      1.00000
      3      -1.2313      1.00000
      4      -0.4499      1.00000
      5       0.6014      1.00000
      6       2.1168     -0.02164
      7       3.1217     -0.00000
      8       3.4691     -0.00000
      9       6.0632     -0.00000
     10       6.3618     -0.00000
     11       6.5759     -0.00000
     12       9.2139      0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9987      1.00000
      2      -2.9860      1.00000
      3      -1.2313      1.00000
      4      -0.4499      1.00000
      5       0.6014      1.00000
      6       2.1168     -0.02164
      7       3.1217     -0.00000
      8       3.4691     -0.00000
      9       6.0632     -0.00000
     10       6.3618     -0.00000
     11       6.5759     -0.00000
     12       9.2139      0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9987      1.00000
      2      -2.9860      1.00000
      3      -1.2313      1.00000
      4      -0.4499      1.00000
      5       0.6014      1.00000
      6       2.1168     -0.02164
      7       3.1217     -0.00000
      8       3.4691     -0.00000
      9       6.0632     -0.00000
     10       6.3618     -0.00000
     11       6.5759     -0.00000
     12       9.2139      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
  8.115  13.854  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.854  23.647  -0.000  -0.004  -0.000  -0.000  -0.012  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.472  -0.000   0.000
 -0.002  -0.004  -0.000   1.879  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.472
 -0.000  -0.000   5.472  -0.000   0.000  15.799  -0.000   0.000
 -0.007  -0.012  -0.000   5.474  -0.000  -0.000  15.804  -0.000
 -0.000  -0.000   0.000  -0.000   5.472   0.000  -0.000  15.799
 pseudopotential strength for first ion, spin component:           2
  8.115  13.854  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.854  23.647  -0.000  -0.004  -0.000  -0.000  -0.012  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.472  -0.000   0.000
 -0.002  -0.004  -0.000   1.879  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.472
 -0.000  -0.000   5.472  -0.000   0.000  15.799  -0.000   0.000
 -0.007  -0.012  -0.000   5.474  -0.000  -0.000  15.804  -0.000
 -0.000  -0.000   0.000  -0.000   5.472   0.000  -0.000  15.799
 total augmentation occupancy for first ion, spin component:           1
116.578 -62.265   0.000  -0.092   0.000  -0.000  -0.024  -0.000
-62.265  33.257  -0.000   0.039  -0.000   0.000   0.014   0.000
  0.000  -0.000   2.060  -0.000  -0.000  -0.320   0.000   0.000
 -0.092   0.039  -0.000   1.808  -0.000   0.000  -0.277   0.000
  0.000  -0.000  -0.000  -0.000   2.060   0.000   0.000  -0.320
 -0.000   0.000  -0.320   0.000   0.000   0.050  -0.000  -0.000
 -0.024   0.014   0.000  -0.277   0.000  -0.000   0.043  -0.000
 -0.000   0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   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      0.0007: real time      0.0007
    FORHF :  cpu time     17.6954: real time     17.7606
    FORNL :  cpu time      0.1445: real time      0.1454
    FORCOR:  cpu time      1.1430: real time      1.1456
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.654E-06 0.392E-06 0.122E+03   -.949E-13 -.591E-13 -.121E+03   -.627E-06 -.376E-06 -.134E+01
   -.300E-06 -.176E-06 0.413E-01   0.145E-12 0.862E-13 -.500E-01   0.145E-06 0.856E-07 -.191E-01
   -.748E-06 -.431E-06 -.122E+03   -.471E-13 -.276E-13 0.121E+03   0.879E-06 0.507E-06 0.136E+01
 -----------------------------------------------------------------------------------------------
   -.968E-06 -.546E-06 -.321E-01   0.258E-14 -.536E-15 0.142E-13   0.398E-06 0.217E-06 0.640E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000000      0.008880
      2.85746      1.64976      2.30942         0.000000      0.000000     -0.018724
      0.00000      0.00000      4.61508        -0.000000     -0.000000      0.009844
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.025547


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.13965156 eV

  energy  without entropy=       -8.13865336  energy(sigma->0) =       -8.13931883
 
 d Force =-0.3694173E-05[-0.117E-04, 0.433E-05]  d Energy =-0.4383932E-05 0.690E-06
 d Force = 0.5655082E-01[ 0.565E-01, 0.566E-01]  d Ewald  = 0.5655082E-01-0.293E-09


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


    POTLOK:  cpu time      1.1430: real time      1.1455


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.216E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.0989
 eigenvalue spectrum of G is  0.3876  5.8101


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


    WAVPRE:  cpu time      0.0032: real time      0.0490
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0142: real time      0.0143
    POTLOK:  cpu time      1.1449: real time      1.1474
    EDDIAG:  cpu time     31.1342: real time     31.2504
    CHARGE:  cpu time      0.0519: real time      0.0522
 writing wavefunctions
     LOOP+:  cpu time    245.1273: real time    246.2708


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


    POTLOK:  cpu time      0.3551: real time      0.3561
    SETDIJ:  cpu time      0.7887: real time      0.7902
    TRIAL :  cpu time     31.0475: real time     31.1630
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0527: real time      0.0530
    --------------------------------------------
      LOOP:  cpu time     32.2463: real time     32.4356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6090370E-03  (-0.1371014E-02)
 number of electron       9.0000000 magnetization      -0.0000052
 augmentation part       -0.0022669 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.25540178
  -Hartree energ DENC   =      -333.79705559
  -exchange      EXHF   =        19.74645356
  -V(xc)+E(xc)   XCENC  =       -50.22716348
  PAW double counting   =     62741.48424526   -62680.91558214
  entropy T*S    EENTRO =        -0.00100423
  eigenvalues    EBANDS =       -32.91024009
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13904983 eV

  energy without entropy =       -8.13804560  energy(sigma->0) =       -8.13871509
  exchange ACFDT corr.  =        -0.00230799  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3548: real time      0.3558
    SETDIJ:  cpu time      0.7883: real time      0.7897
    TRIAL :  cpu time     31.2087: real time     31.3260
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0529: real time      0.0532
    --------------------------------------------
      LOOP:  cpu time     32.4062: real time     32.5262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5931116E-03  ( 0.6414772E-04)
 number of electron       9.0000000 magnetization      -0.0000051
 augmentation part       -0.0022663 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.25540178
  -Hartree energ DENC   =      -333.80078688
  -exchange      EXHF   =        19.74649303
  -V(xc)+E(xc)   XCENC  =       -50.22714944
  PAW double counting   =     62742.18203807   -62681.61334613
  entropy T*S    EENTRO =        -0.00100431
  eigenvalues    EBANDS =       -32.90718536
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13964294 eV

  energy without entropy =       -8.13863863  energy(sigma->0) =       -8.13930817
  exchange ACFDT corr.  =        -0.00230755  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3549: real time      0.3559
    SETDIJ:  cpu time      0.7867: real time      0.7882
    TRIAL :  cpu time     31.1921: real time     31.2995
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0529: real time      0.0532
    --------------------------------------------
      LOOP:  cpu time     32.3881: real time     32.4983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1779893E-03  (-0.2938867E-03)
 number of electron       9.0000000 magnetization      -0.0000051
 augmentation part       -0.0022659 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.25540178
  -Hartree energ DENC   =      -333.80481738
  -exchange      EXHF   =        19.74654609
  -V(xc)+E(xc)   XCENC  =       -50.22713093
  PAW double counting   =     62742.86738477   -62682.29872329
  entropy T*S    EENTRO =        -0.00100432
  eigenvalues    EBANDS =       -32.90301790
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13946495 eV

  energy without entropy =       -8.13846063  energy(sigma->0) =       -8.13913018
  exchange ACFDT corr.  =        -0.00230758  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3560
    SETDIJ:  cpu time      0.7896: real time      0.7910
    TRIAL :  cpu time     31.1743: real time     31.2835
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0527: real time      0.0530
    --------------------------------------------
      LOOP:  cpu time     32.3732: real time     32.4850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1857255E-03  (-0.7098750E-04)
 number of electron       9.0000000 magnetization      -0.0000050
 augmentation part       -0.0022657 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.25540178
  -Hartree energ DENC   =      -333.80675970
  -exchange      EXHF   =        19.74657676
  -V(xc)+E(xc)   XCENC  =       -50.22712046
  PAW double counting   =     62743.26432020   -62682.69564047
  entropy T*S    EENTRO =        -0.00100433
  eigenvalues    EBANDS =       -32.90132069
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13965068 eV

  energy without entropy =       -8.13864635  energy(sigma->0) =       -8.13931590
  exchange ACFDT corr.  =        -0.00230758  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3559: real time      0.3569
    SETDIJ:  cpu time      0.7891: real time      0.7904
    TRIAL :  cpu time     31.0563: real time     31.1637
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0527: real time      0.0529
    --------------------------------------------
      LOOP:  cpu time     32.2555: real time     32.3655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1966042E-04  (-0.1985907E-04)
 number of electron       9.0000000 magnetization      -0.0000049
 augmentation part       -0.0022656 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.25540178
  -Hartree energ DENC   =      -333.80698261
  -exchange      EXHF   =        19.74658852
  -V(xc)+E(xc)   XCENC  =       -50.22711663
  PAW double counting   =     62743.32131389   -62682.75264025
  entropy T*S    EENTRO =        -0.00100396
  eigenvalues    EBANDS =       -32.90108762
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13963102 eV

  energy without entropy =       -8.13862706  energy(sigma->0) =       -8.13929636
  exchange ACFDT corr.  =        -0.00230758  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3554: real time      0.3564
    SETDIJ:  cpu time      0.7872: real time      0.7886
    TRIAL :  cpu time     31.1485: real time     31.2566
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0524: real time      0.0527
    --------------------------------------------
      LOOP:  cpu time     32.3450: real time     32.4558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1694530E-04  (-0.4705693E-04)
 number of electron       9.0000000 magnetization      -0.0000049
 augmentation part       -0.0022657 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.25540178
  -Hartree energ DENC   =      -333.80623592
  -exchange      EXHF   =        19.74658558
  -V(xc)+E(xc)   XCENC  =       -50.22711795
  PAW double counting   =     62743.17476075   -62682.60609431
  entropy T*S    EENTRO =        -0.00100355
  eigenvalues    EBANDS =       -32.90184016
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13964796 eV

  energy without entropy =       -8.13864441  energy(sigma->0) =       -8.13931345
  exchange ACFDT corr.  =        -0.00230743  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.3549: real time      0.3559
    SETDIJ:  cpu time      0.7880: real time      0.7894
    TRIAL :  cpu time     31.1099: real time     31.2259
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0526: real time      0.0529
    --------------------------------------------
      LOOP:  cpu time     32.3068: real time     32.4254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1600166E-04  ( 0.3284655E-05)
 number of electron       9.0000000 magnetization      -0.0000048
 augmentation part       -0.0022659 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.25540178
  -Hartree energ DENC   =      -333.80533051
  -exchange      EXHF   =        19.74657726
  -V(xc)+E(xc)   XCENC  =       -50.22712115
  PAW double counting   =     62742.83460629   -62682.26593048
  entropy T*S    EENTRO =        -0.00100337
  eigenvalues    EBANDS =       -32.90275982
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13966396 eV

  energy without entropy =       -8.13866059  energy(sigma->0) =       -8.13932951
  exchange ACFDT corr.  =        -0.00230727  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.3546: real time      0.3556
    SETDIJ:  cpu time      0.7851: real time      0.7864
    TRIAL :  cpu time     31.1836: real time     31.3002
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0523: real time      0.0526
    --------------------------------------------
      LOOP:  cpu time     32.3770: real time     32.4963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5135655E-05  (-0.1318203E-04)
 number of electron       9.0000000 magnetization      -0.0000047
 augmentation part       -0.0022661 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.25540178
  -Hartree energ DENC   =      -333.80472821
  -exchange      EXHF   =        19.74657032
  -V(xc)+E(xc)   XCENC  =       -50.22712377
  PAW double counting   =     62742.41378531   -62681.84510233
  entropy T*S    EENTRO =        -0.00100336
  eigenvalues    EBANDS =       -32.90335479
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13965883 eV

  energy without entropy =       -8.13865547  energy(sigma->0) =       -8.13932437
  exchange ACFDT corr.  =        -0.00230720  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.3540: real time      0.3550
    SETDIJ:  cpu time      0.7869: real time      0.7883
    TRIAL :  cpu time     31.0718: real time     31.1880
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     30.7758: real time     30.8880
    CHARGE:  cpu time      0.0524: real time      0.0527
    --------------------------------------------
      LOOP:  cpu time     63.0425: real time     63.2735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7521296E-05  (-0.1337310E-05)
 number of electron       9.0000000 magnetization      -0.0000047
 augmentation part       -0.0022663 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.25540178
  -Hartree energ DENC   =      -333.80450871
  -exchange      EXHF   =        19.74656541
  -V(xc)+E(xc)   XCENC  =       -50.22712543
  PAW double counting   =     62742.00577077   -62681.43709599
  entropy T*S    EENTRO =        -0.00100339
  eigenvalues    EBANDS =       -32.90356815
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13966635 eV

  energy without entropy =       -8.13866296  energy(sigma->0) =       -8.13933189
  exchange ACFDT corr.  =        -0.00230720  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9147


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.3042       2 -71.0224       3 -71.3056
 
 
 
 E-fermi :   1.7907     XC(G=0):  -4.3799     alpha+bet : -7.1006

 Fermi energy:         1.7907232418

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.9062      1.00000
      2      -9.8375      1.00000
      3      -6.4543      1.00000
      4      -2.3497      1.00000
      5       2.4703     -0.00001
      6       4.9064     -0.00000
      7       5.2685     -0.00000
      8       9.1742      0.00000
      9       9.4324      0.00000
     10      14.8785      0.00000
     11      14.8791      0.00000
     12      15.0039      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4377      1.00000
      2      -9.3653      1.00000
      3      -5.9758      1.00000
      4      -1.8827      1.00000
      5       2.8680     -0.00000
      6       5.2888     -0.00000
      7       5.6485     -0.00000
      8       9.3946      0.00000
      9       9.7573      0.00000
     10      10.4301      0.00000
     11      11.8507      0.00000
     12      12.4554      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4377      1.00000
      2      -9.3653      1.00000
      3      -5.9758      1.00000
      4      -1.8827      1.00000
      5       2.8680     -0.00000
      6       5.2888     -0.00000
      7       5.6485     -0.00000
      8       9.3946      0.00000
      9       9.7573      0.00000
     10      10.4301      0.00000
     11      11.8507      0.00000
     12      12.4554      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4377      1.00000
      2      -9.3653      1.00000
      3      -5.9758      1.00000
      4      -1.8827      1.00000
      5       2.8680     -0.00000
      6       5.2888     -0.00000
      7       5.6485     -0.00000
      8       9.3946      0.00000
      9       9.7573      0.00000
     10      10.4301      0.00000
     11      11.8507      0.00000
     12      12.4554      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0311      1.00000
      2      -7.9450      1.00000
      3      -4.5366      1.00000
      4      -0.4805      1.00000
      5       3.9070     -0.00000
      6       5.0072     -0.00000
      7       6.5082     -0.00000
      8       6.8164     -0.00000
      9       6.8980     -0.00000
     10       9.6041      0.00000
     11      10.6246      0.00000
     12      10.6492      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0311      1.00000
      2      -7.9450      1.00000
      3      -4.5366      1.00000
      4      -0.4805      1.00000
      5       3.9070     -0.00000
      6       5.0072     -0.00000
      7       6.5082     -0.00000
      8       6.8164     -0.00000
      9       6.8980     -0.00000
     10       9.6041      0.00000
     11      10.6246      0.00000
     12      10.6492      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0311      1.00000
      2      -7.9450      1.00000
      3      -4.5366      1.00000
      4      -0.4805      1.00000
      5       3.9070     -0.00000
      6       5.0072     -0.00000
      7       6.5082     -0.00000
      8       6.8164     -0.00000
      9       6.8980     -0.00000
     10       9.6041      0.00000
     11      10.6246      0.00000
     12      10.6492      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.6793      1.00000
      2      -5.5709      1.00000
      3      -2.1931      1.00000
      4      -0.1182      1.00000
      5       1.8304      0.33598
      6       2.2307     -0.00398
      7       5.2795     -0.00000
      8       6.1295     -0.00000
      9       8.3956      0.00000
     10       8.6063      0.00000
     11       8.9141      0.00000
     12       9.4990      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6793      1.00000
      2      -5.5709      1.00000
      3      -2.1931      1.00000
      4      -0.1182      1.00000
      5       1.8304      0.33598
      6       2.2307     -0.00398
      7       5.2795     -0.00000
      8       6.1295     -0.00000
      9       8.3956      0.00000
     10       8.6063      0.00000
     11       8.9141      0.00000
     12       9.4990      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6793      1.00000
      2      -5.5709      1.00000
      3      -2.1931      1.00000
      4      -0.1182      1.00000
      5       1.8304      0.33598
      6       2.2307     -0.00398
      7       5.2795     -0.00000
      8       6.1295     -0.00000
      9       8.3956      0.00000
     10       8.6063      0.00000
     11       8.9141      0.00000
     12       9.4990      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3836      1.00000
      2      -4.3704      1.00000
      3      -2.5928      1.00000
      4      -1.8679      1.00000
      5       1.1124      1.00001
      6       1.4971      1.02906
      7       5.0139     -0.00000
      8       5.0578     -0.00000
      9       8.7847      0.00000
     10       8.8121      0.00000
     11       9.1183      0.00000
     12      10.8261      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3836      1.00000
      2      -4.3704      1.00000
      3      -2.5928      1.00000
      4      -1.8679      1.00000
      5       1.1124      1.00001
      6       1.4971      1.02906
      7       5.0139     -0.00000
      8       5.0578     -0.00000
      9       8.7847      0.00000
     10       8.8121      0.00000
     11       9.1183      0.00000
     12      10.8261      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3836      1.00000
      2      -4.3704      1.00000
      3      -2.5928      1.00000
      4      -1.8679      1.00000
      5       1.1124      1.00001
      6       1.4971      1.02906
      7       5.0139     -0.00000
      8       5.0578     -0.00000
      9       8.7847      0.00000
     10       8.8121      0.00000
     11       9.1183      0.00000
     12      10.8261      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.5004      1.00000
      2      -8.4189      1.00000
      3      -5.0159      1.00000
      4      -0.9457      1.00000
      5       3.6400     -0.00000
      6       5.9970     -0.00000
      7       6.3712     -0.00000
      8       7.7985      0.00000
      9       7.9731      0.00000
     10       9.2614      0.00000
     11       9.8535      0.00000
     12      10.3568      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.5004      1.00000
      2      -8.4189      1.00000
      3      -5.0159      1.00000
      4      -0.9457      1.00000
      5       3.6400     -0.00000
      6       5.9970     -0.00000
      7       6.3712     -0.00000
      8       7.7985      0.00000
      9       7.9731      0.00000
     10       9.2614      0.00000
     11       9.8535      0.00000
     12      10.3568      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.5004      1.00000
      2      -8.4189      1.00000
      3      -5.0159      1.00000
      4      -0.9457      1.00000
      5       3.6400     -0.00000
      6       5.9970     -0.00000
      7       6.3712     -0.00000
      8       7.7985      0.00000
      9       7.9731      0.00000
     10       9.2614      0.00000
     11       9.8535      0.00000
     12      10.3568      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.6226      1.00000
      2      -6.5199      1.00000
      3      -3.1002      1.00000
      4       0.8492      1.00000
      5       2.7015     -0.00000
      6       4.6033     -0.00000
      7       5.2948     -0.00000
      8       6.1892     -0.00000
      9       7.4703      0.00000
     10       7.8178      0.00000
     11       8.0721      0.00000
     12       8.4015      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.6226      1.00000
      2      -6.5199      1.00000
      3      -3.1002      1.00000
      4       0.8492      1.00000
      5       2.7015     -0.00000
      6       4.6033     -0.00000
      7       5.2948     -0.00000
      8       6.1892     -0.00000
      9       7.4703      0.00000
     10       7.8178      0.00000
     11       8.0721      0.00000
     12       8.4015      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6226      1.00000
      2      -6.5199      1.00000
      3      -3.1002      1.00000
      4       0.8492      1.00000
      5       2.7015     -0.00000
      6       4.6033     -0.00000
      7       5.2948     -0.00000
      8       6.1892     -0.00000
      9       7.4703      0.00000
     10       7.8178      0.00000
     11       8.0721      0.00000
     12       8.4015      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.6226      1.00000
      2      -6.5199      1.00000
      3      -3.1002      1.00000
      4       0.8492      1.00000
      5       2.7015     -0.00000
      6       4.6033     -0.00000
      7       5.2948     -0.00000
      8       6.1892     -0.00000
      9       7.4703      0.00000
     10       7.8178      0.00000
     11       8.0721      0.00000
     12       8.4015      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.6226      1.00000
      2      -6.5199      1.00000
      3      -3.1002      1.00000
      4       0.8492      1.00000
      5       2.7015     -0.00000
      6       4.6033     -0.00000
      7       5.2948     -0.00000
      8       6.1892     -0.00000
      9       7.4703      0.00000
     10       7.8178      0.00000
     11       8.0721      0.00000
     12       8.4015      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6226      1.00000
      2      -6.5199      1.00000
      3      -3.1002      1.00000
      4       0.8492      1.00000
      5       2.7015     -0.00000
      6       4.6033     -0.00000
      7       5.2948     -0.00000
      8       6.1892     -0.00000
      9       7.4703      0.00000
     10       7.8178      0.00000
     11       8.0721      0.00000
     12       8.4015      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7957      1.00000
      2      -3.6833      1.00000
      3      -2.0788      1.00000
      4      -0.3869      1.00000
      5       0.4781      1.00000
      6       3.3027     -0.00000
      7       3.8949     -0.00000
      8       5.3007     -0.00000
      9       6.8497     -0.00000
     10       7.3923      0.00000
     11       8.1298      0.00000
     12       9.9199      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7957      1.00000
      2      -3.6833      1.00000
      3      -2.0788      1.00000
      4      -0.3869      1.00000
      5       0.4781      1.00000
      6       3.3027     -0.00000
      7       3.8949     -0.00000
      8       5.3007     -0.00000
      9       6.8497     -0.00000
     10       7.3923      0.00000
     11       8.1298      0.00000
     12       9.9199      0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7957      1.00000
      2      -3.6833      1.00000
      3      -2.0788      1.00000
      4      -0.3869      1.00000
      5       0.4781      1.00000
      6       3.3027     -0.00000
      7       3.8949     -0.00000
      8       5.3007     -0.00000
      9       6.8497     -0.00000
     10       7.3923      0.00000
     11       8.1298      0.00000
     12       9.9199      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7957      1.00000
      2      -3.6833      1.00000
      3      -2.0788      1.00000
      4      -0.3869      1.00000
      5       0.4781      1.00000
      6       3.3027     -0.00000
      7       3.8949     -0.00000
      8       5.3007     -0.00000
      9       6.8497     -0.00000
     10       7.3923      0.00000
     11       8.1298      0.00000
     12       9.9199      0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7957      1.00000
      2      -3.6833      1.00000
      3      -2.0788      1.00000
      4      -0.3869      1.00000
      5       0.4781      1.00000
      6       3.3027     -0.00000
      7       3.8949     -0.00000
      8       5.3007     -0.00000
      9       6.8497     -0.00000
     10       7.3923      0.00000
     11       8.1298      0.00000
     12       9.9199      0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7957      1.00000
      2      -3.6833      1.00000
      3      -2.0788      1.00000
      4      -0.3869      1.00000
      5       0.4781      1.00000
      6       3.3027     -0.00000
      7       3.8949     -0.00000
      8       5.3007     -0.00000
      9       6.8497     -0.00000
     10       7.3923      0.00000
     11       8.1298      0.00000
     12       9.9199      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2721      1.00000
      2      -4.1437      1.00000
      3      -0.8241      1.00000
      4       1.0432      1.00000
      5       1.3937      1.00839
      6       2.9017     -0.00000
      7       3.5085     -0.00000
      8       3.8207     -0.00000
      9       6.5162     -0.00000
     10       6.8660     -0.00000
     11       7.4189      0.00000
     12       9.6344      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.2721      1.00000
      2      -4.1437      1.00000
      3      -0.8241      1.00000
      4       1.0432      1.00000
      5       1.3937      1.00839
      6       2.9017     -0.00000
      7       3.5085     -0.00000
      8       3.8207     -0.00000
      9       6.5162     -0.00000
     10       6.8660     -0.00000
     11       7.4189      0.00000
     12       9.6344      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2721      1.00000
      2      -4.1437      1.00000
      3      -0.8241      1.00000
      4       1.0432      1.00000
      5       1.3937      1.00839
      6       2.9017     -0.00000
      7       3.5085     -0.00000
      8       3.8207     -0.00000
      9       6.5162     -0.00000
     10       6.8660     -0.00000
     11       7.4189      0.00000
     12       9.6344      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.9989      1.00000
      2      -2.9864      1.00000
      3      -1.2316      1.00000
      4      -0.4500      1.00000
      5       0.6011      1.00000
      6       2.1171     -0.02161
      7       3.1221     -0.00000
      8       3.4692     -0.00000
      9       6.0634     -0.00000
     10       6.3621     -0.00000
     11       6.5763     -0.00000
     12       9.2144      0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9989      1.00000
      2      -2.9864      1.00000
      3      -1.2316      1.00000
      4      -0.4500      1.00000
      5       0.6011      1.00000
      6       2.1171     -0.02161
      7       3.1221     -0.00000
      8       3.4692     -0.00000
      9       6.0634     -0.00000
     10       6.3621     -0.00000
     11       6.5763     -0.00000
     12       9.2144      0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9989      1.00000
      2      -2.9864      1.00000
      3      -1.2316      1.00000
      4      -0.4500      1.00000
      5       0.6011      1.00000
      6       2.1171     -0.02161
      7       3.1221     -0.00000
      8       3.4692     -0.00000
      9       6.0634     -0.00000
     10       6.3621     -0.00000
     11       6.5763     -0.00000
     12       9.2144      0.00000
 Fermi energy:         1.7907232418

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.9062      1.00000
      2      -9.8375      1.00000
      3      -6.4544      1.00000
      4      -2.3497      1.00000
      5       2.4703     -0.00001
      6       4.9064     -0.00000
      7       5.2685     -0.00000
      8       9.1742      0.00000
      9       9.4324      0.00000
     10      14.8785      0.00000
     11      14.8794      0.00000
     12      15.0039      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4377      1.00000
      2      -9.3653      1.00000
      3      -5.9758      1.00000
      4      -1.8827      1.00000
      5       2.8680     -0.00000
      6       5.2888     -0.00000
      7       5.6485     -0.00000
      8       9.3946      0.00000
      9       9.7573      0.00000
     10      10.4301      0.00000
     11      11.8507      0.00000
     12      12.4554      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4377      1.00000
      2      -9.3653      1.00000
      3      -5.9758      1.00000
      4      -1.8827      1.00000
      5       2.8680     -0.00000
      6       5.2888     -0.00000
      7       5.6485     -0.00000
      8       9.3946      0.00000
      9       9.7573      0.00000
     10      10.4301      0.00000
     11      11.8507      0.00000
     12      12.4554      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.4377      1.00000
      2      -9.3653      1.00000
      3      -5.9758      1.00000
      4      -1.8827      1.00000
      5       2.8680     -0.00000
      6       5.2888     -0.00000
      7       5.6485     -0.00000
      8       9.3946      0.00000
      9       9.7573      0.00000
     10      10.4301      0.00000
     11      11.8507      0.00000
     12      12.4554      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0311      1.00000
      2      -7.9450      1.00000
      3      -4.5366      1.00000
      4      -0.4805      1.00000
      5       3.9070     -0.00000
      6       5.0072     -0.00000
      7       6.5082     -0.00000
      8       6.8164     -0.00000
      9       6.8980     -0.00000
     10       9.6041      0.00000
     11      10.6246      0.00000
     12      10.6492      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0311      1.00000
      2      -7.9450      1.00000
      3      -4.5366      1.00000
      4      -0.4805      1.00000
      5       3.9070     -0.00000
      6       5.0072     -0.00000
      7       6.5082     -0.00000
      8       6.8164     -0.00000
      9       6.8980     -0.00000
     10       9.6041      0.00000
     11      10.6246      0.00000
     12      10.6492      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0311      1.00000
      2      -7.9450      1.00000
      3      -4.5366      1.00000
      4      -0.4805      1.00000
      5       3.9070     -0.00000
      6       5.0072     -0.00000
      7       6.5082     -0.00000
      8       6.8164     -0.00000
      9       6.8980     -0.00000
     10       9.6041      0.00000
     11      10.6246      0.00000
     12      10.6492      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.6793      1.00000
      2      -5.5709      1.00000
      3      -2.1931      1.00000
      4      -0.1182      1.00000
      5       1.8303      0.33603
      6       2.2307     -0.00398
      7       5.2795     -0.00000
      8       6.1295     -0.00000
      9       8.3956      0.00000
     10       8.6063      0.00000
     11       8.9141      0.00000
     12       9.4990      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6793      1.00000
      2      -5.5709      1.00000
      3      -2.1931      1.00000
      4      -0.1182      1.00000
      5       1.8303      0.33603
      6       2.2307     -0.00398
      7       5.2795     -0.00000
      8       6.1295     -0.00000
      9       8.3956      0.00000
     10       8.6063      0.00000
     11       8.9141      0.00000
     12       9.4990      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6793      1.00000
      2      -5.5709      1.00000
      3      -2.1931      1.00000
      4      -0.1182      1.00000
      5       1.8303      0.33603
      6       2.2307     -0.00398
      7       5.2795     -0.00000
      8       6.1295     -0.00000
      9       8.3956      0.00000
     10       8.6063      0.00000
     11       8.9141      0.00000
     12       9.4990      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3836      1.00000
      2      -4.3704      1.00000
      3      -2.5928      1.00000
      4      -1.8679      1.00000
      5       1.1124      1.00001
      6       1.4971      1.02906
      7       5.0139     -0.00000
      8       5.0578     -0.00000
      9       8.7847      0.00000
     10       8.8121      0.00000
     11       9.1183      0.00000
     12      10.8261      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3836      1.00000
      2      -4.3704      1.00000
      3      -2.5928      1.00000
      4      -1.8679      1.00000
      5       1.1124      1.00001
      6       1.4971      1.02905
      7       5.0139     -0.00000
      8       5.0578     -0.00000
      9       8.7847      0.00000
     10       8.8121      0.00000
     11       9.1183      0.00000
     12      10.8261      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3836      1.00000
      2      -4.3704      1.00000
      3      -2.5928      1.00000
      4      -1.8679      1.00000
      5       1.1124      1.00001
      6       1.4971      1.02906
      7       5.0139     -0.00000
      8       5.0578     -0.00000
      9       8.7847      0.00000
     10       8.8121      0.00000
     11       9.1183      0.00000
     12      10.8261      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.5004      1.00000
      2      -8.4189      1.00000
      3      -5.0159      1.00000
      4      -0.9457      1.00000
      5       3.6400     -0.00000
      6       5.9970     -0.00000
      7       6.3712     -0.00000
      8       7.7985      0.00000
      9       7.9731      0.00000
     10       9.2614      0.00000
     11       9.8535      0.00000
     12      10.3568      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.5004      1.00000
      2      -8.4189      1.00000
      3      -5.0159      1.00000
      4      -0.9457      1.00000
      5       3.6400     -0.00000
      6       5.9970     -0.00000
      7       6.3712     -0.00000
      8       7.7985      0.00000
      9       7.9731      0.00000
     10       9.2614      0.00000
     11       9.8535      0.00000
     12      10.3568      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.5004      1.00000
      2      -8.4189      1.00000
      3      -5.0159      1.00000
      4      -0.9457      1.00000
      5       3.6400     -0.00000
      6       5.9970     -0.00000
      7       6.3712     -0.00000
      8       7.7985      0.00000
      9       7.9731      0.00000
     10       9.2614      0.00000
     11       9.8535      0.00000
     12      10.3568      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.6226      1.00000
      2      -6.5199      1.00000
      3      -3.1002      1.00000
      4       0.8492      1.00000
      5       2.7015     -0.00000
      6       4.6033     -0.00000
      7       5.2948     -0.00000
      8       6.1892     -0.00000
      9       7.4703      0.00000
     10       7.8178      0.00000
     11       8.0721      0.00000
     12       8.4015      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.6226      1.00000
      2      -6.5199      1.00000
      3      -3.1002      1.00000
      4       0.8492      1.00000
      5       2.7015     -0.00000
      6       4.6033     -0.00000
      7       5.2948     -0.00000
      8       6.1892     -0.00000
      9       7.4703      0.00000
     10       7.8178      0.00000
     11       8.0721      0.00000
     12       8.4015      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6226      1.00000
      2      -6.5199      1.00000
      3      -3.1002      1.00000
      4       0.8492      1.00000
      5       2.7015     -0.00000
      6       4.6033     -0.00000
      7       5.2948     -0.00000
      8       6.1892     -0.00000
      9       7.4703      0.00000
     10       7.8178      0.00000
     11       8.0721      0.00000
     12       8.4015      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.6226      1.00000
      2      -6.5199      1.00000
      3      -3.1002      1.00000
      4       0.8492      1.00000
      5       2.7015     -0.00000
      6       4.6033     -0.00000
      7       5.2948     -0.00000
      8       6.1892     -0.00000
      9       7.4703      0.00000
     10       7.8178      0.00000
     11       8.0721      0.00000
     12       8.4015      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.6226      1.00000
      2      -6.5199      1.00000
      3      -3.1002      1.00000
      4       0.8492      1.00000
      5       2.7015     -0.00000
      6       4.6033     -0.00000
      7       5.2948     -0.00000
      8       6.1892     -0.00000
      9       7.4703      0.00000
     10       7.8178      0.00000
     11       8.0721      0.00000
     12       8.4015      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6226      1.00000
      2      -6.5199      1.00000
      3      -3.1002      1.00000
      4       0.8492      1.00000
      5       2.7015     -0.00000
      6       4.6033     -0.00000
      7       5.2948     -0.00000
      8       6.1892     -0.00000
      9       7.4703      0.00000
     10       7.8178      0.00000
     11       8.0721      0.00000
     12       8.4015      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7957      1.00000
      2      -3.6833      1.00000
      3      -2.0788      1.00000
      4      -0.3869      1.00000
      5       0.4781      1.00000
      6       3.3027     -0.00000
      7       3.8949     -0.00000
      8       5.3007     -0.00000
      9       6.8497     -0.00000
     10       7.3923      0.00000
     11       8.1298      0.00000
     12       9.9199      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7957      1.00000
      2      -3.6833      1.00000
      3      -2.0788      1.00000
      4      -0.3869      1.00000
      5       0.4781      1.00000
      6       3.3027     -0.00000
      7       3.8949     -0.00000
      8       5.3007     -0.00000
      9       6.8497     -0.00000
     10       7.3923      0.00000
     11       8.1298      0.00000
     12       9.9199      0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7957      1.00000
      2      -3.6833      1.00000
      3      -2.0788      1.00000
      4      -0.3869      1.00000
      5       0.4781      1.00000
      6       3.3027     -0.00000
      7       3.8949     -0.00000
      8       5.3007     -0.00000
      9       6.8497     -0.00000
     10       7.3923      0.00000
     11       8.1298      0.00000
     12       9.9199      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7957      1.00000
      2      -3.6833      1.00000
      3      -2.0788      1.00000
      4      -0.3869      1.00000
      5       0.4781      1.00000
      6       3.3027     -0.00000
      7       3.8949     -0.00000
      8       5.3007     -0.00000
      9       6.8497     -0.00000
     10       7.3923      0.00000
     11       8.1298      0.00000
     12       9.9199      0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7957      1.00000
      2      -3.6833      1.00000
      3      -2.0788      1.00000
      4      -0.3869      1.00000
      5       0.4781      1.00000
      6       3.3027     -0.00000
      7       3.8949     -0.00000
      8       5.3007     -0.00000
      9       6.8497     -0.00000
     10       7.3923      0.00000
     11       8.1298      0.00000
     12       9.9199      0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.7957      1.00000
      2      -3.6833      1.00000
      3      -2.0788      1.00000
      4      -0.3869      1.00000
      5       0.4781      1.00000
      6       3.3027     -0.00000
      7       3.8949     -0.00000
      8       5.3007     -0.00000
      9       6.8497     -0.00000
     10       7.3923      0.00000
     11       8.1298      0.00000
     12       9.9199      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2721      1.00000
      2      -4.1437      1.00000
      3      -0.8241      1.00000
      4       1.0432      1.00000
      5       1.3937      1.00839
      6       2.9017     -0.00000
      7       3.5085     -0.00000
      8       3.8207     -0.00000
      9       6.5162     -0.00000
     10       6.8660     -0.00000
     11       7.4189      0.00000
     12       9.6344      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.2721      1.00000
      2      -4.1437      1.00000
      3      -0.8241      1.00000
      4       1.0432      1.00000
      5       1.3937      1.00839
      6       2.9017     -0.00000
      7       3.5085     -0.00000
      8       3.8207     -0.00000
      9       6.5162     -0.00000
     10       6.8660     -0.00000
     11       7.4189      0.00000
     12       9.6344      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2721      1.00000
      2      -4.1437      1.00000
      3      -0.8241      1.00000
      4       1.0432      1.00000
      5       1.3937      1.00839
      6       2.9017     -0.00000
      7       3.5085     -0.00000
      8       3.8207     -0.00000
      9       6.5162     -0.00000
     10       6.8660     -0.00000
     11       7.4189      0.00000
     12       9.6344      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.9989      1.00000
      2      -2.9864      1.00000
      3      -1.2316      1.00000
      4      -0.4500      1.00000
      5       0.6011      1.00000
      6       2.1171     -0.02161
      7       3.1221     -0.00000
      8       3.4692     -0.00000
      9       6.0634     -0.00000
     10       6.3621     -0.00000
     11       6.5763     -0.00000
     12       9.2144      0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9989      1.00000
      2      -2.9864      1.00000
      3      -1.2316      1.00000
      4      -0.4500      1.00000
      5       0.6011      1.00000
      6       2.1170     -0.02161
      7       3.1221     -0.00000
      8       3.4692     -0.00000
      9       6.0634     -0.00000
     10       6.3621     -0.00000
     11       6.5763     -0.00000
     12       9.2144      0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9989      1.00000
      2      -2.9864      1.00000
      3      -1.2316      1.00000
      4      -0.4500      1.00000
      5       0.6011      1.00000
      6       2.1171     -0.02161
      7       3.1221     -0.00000
      8       3.4692     -0.00000
      9       6.0634     -0.00000
     10       6.3621     -0.00000
     11       6.5763     -0.00000
     12       9.2144      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
  8.115  13.855  -0.000  -0.003  -0.000  -0.000  -0.007  -0.000
 13.855  23.649  -0.000  -0.004  -0.000  -0.000  -0.013  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.004  -0.000   1.879  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.472
 -0.000  -0.000   5.472  -0.000   0.000  15.799  -0.000   0.000
 -0.007  -0.013  -0.000   5.474  -0.000  -0.000  15.804  -0.000
 -0.000  -0.000   0.000  -0.000   5.472   0.000  -0.000  15.799
 pseudopotential strength for first ion, spin component:           2
  8.115  13.855  -0.000  -0.003  -0.000  -0.000  -0.007  -0.000
 13.855  23.649  -0.000  -0.004  -0.000  -0.000  -0.013  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.004  -0.000   1.879  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.472
 -0.000  -0.000   5.472  -0.000   0.000  15.799  -0.000   0.000
 -0.007  -0.013  -0.000   5.474  -0.000  -0.000  15.804  -0.000
 -0.000  -0.000   0.000  -0.000   5.472   0.000  -0.000  15.799
 total augmentation occupancy for first ion, spin component:           1
116.573 -62.263   0.000  -0.090   0.000  -0.000  -0.024  -0.000
-62.263  33.256  -0.000   0.039  -0.000   0.000   0.014   0.000
  0.000  -0.000   2.059  -0.000  -0.000  -0.320   0.000   0.000
 -0.090   0.039  -0.000   1.808  -0.000   0.000  -0.277   0.000
  0.000  -0.000  -0.000  -0.000   2.059   0.000   0.000  -0.320
 -0.000   0.000  -0.320   0.000   0.000   0.050  -0.000  -0.000
 -0.024   0.014   0.000  -0.277   0.000  -0.000   0.043  -0.000
 -0.000   0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   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      0.0007: real time      0.0007
    FORHF :  cpu time     17.6098: real time     17.6724
    FORNL :  cpu time      0.1441: real time      0.1451
    FORCOR:  cpu time      1.1417: real time      1.1442
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.695E-06 0.395E-06 0.122E+03   -.961E-13 -.596E-13 -.121E+03   -.749E-06 -.426E-06 -.134E+01
   0.973E-07 0.580E-07 0.590E-01   0.144E-12 0.827E-13 -.379E-01   -.166E-07 -.921E-08 -.144E-01
   -.664E-06 -.388E-06 -.122E+03   -.456E-13 -.236E-13 0.121E+03   0.700E-06 0.408E-06 0.136E+01
 -----------------------------------------------------------------------------------------------
   -.152E-05 -.886E-06 0.166E-01   0.258E-14 -.536E-15 -.142E-13   -.659E-07 -.275E-07 0.432E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000000     -0.000906
      2.85746      1.64976      2.30878        -0.000000     -0.000000      0.000270
      0.00000      0.00000      4.61470         0.000000      0.000000      0.000636
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001      0.021197


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.13966635 eV

  energy  without entropy=       -8.13866296  energy(sigma->0) =       -8.13933189
 
 d Force = 0.3947165E-05[-0.416E-06, 0.831E-05]  d Energy = 0.1479035E-04-0.108E-04
 d Force =-0.4590782E-01[-0.459E-01,-0.459E-01]  d Ewald  =-0.4590782E-01 0.125E-09


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


    POTLOK:  cpu time      1.1422: real time      1.1448


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.230E-07   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.4060
 eigenvalue spectrum of G is  0.4060


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    341.9050: real time    343.3254
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    45899. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1120. kBytes
   fftplans  :       3398. kBytes
   grid      :       2443. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:       2170. kBytes
   wavefun   :       5013. kBytes
   fock_wrk  :       1745. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     4153.555
                            User time (sec):     3827.187
                          System time (sec):      326.368
                         Elapsed time (sec):     4171.958
  
                   Maximum memory used (kb):      263332.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        71986
                          Major page faults:            0
                 Voluntary context switches:          676
