 vasp.6.3.2 27Jun22 (build Jan 30 2023 11:23:05) complex                        
  
 executed on             LinuxIFC date 2023.02.21  09:34:16
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.86   2 2.86   2 2.86
   2  0.333  0.333  0.137-   1 2.86   1 2.86   1 2.86   3 2.86   3 2.86   3 2.86
   3  0.667  0.667  0.274-   4 2.86   4 2.86   4 2.86   2 2.86   2 2.86   2 2.86
   4  0.000  0.000  0.412-   3 2.86   3 2.86   3 2.86
 

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


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

                                     Primitive cell                                     

  volume of cell :     120.2050

  direct lattice vectors                    reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.333333333  0.333333333  0.137247040
     0.666666667  0.666666667  0.274494080
     0.000000000  0.000000000  0.411741120

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

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

 
 
 KPOINTS: Automatic Mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    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  0.058825888     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050512546  0.050512546  0.058825888

  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 =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  44800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 116228
   dimension x,y,z NGX =    20 NGY =   20 NGZ =  112
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  224
   support grid    NGXF=    80 NGYF=   80 NGZF=  448
   ions per type =               4
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.95 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.91 a.u.

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

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   4.66  4.66 27.72*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  291.1 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.5E-02   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      12.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.20     timestep for ELM

  volume/ion in A,a.u.               =      30.05       202.80
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.759442  1.435137  7.847184  0.576752
  Thomas-Fermi vector in A             =   1.858237
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

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



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


 quasi-Newton-method for relaxation of ions
   using selective dynamics as specified on POSCAR
   WARNING: If single coordinates had been selected the selection of coordinates
            is made according to the corresponding   d i r e c t   coordinates!
            Don't support selection of single cartesian coordinates -- sorry ...
  !
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            6
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.016
   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) 
   0.00000000  0.00000000  0.00000000
   0.33333333  0.33333333  0.13724704
   0.66666667  0.66666667  0.27449408
   0.00000000  0.00000000  0.41174112
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.42872988  0.82487758  2.33310613
   2.85745977  1.64975517  4.66621226
   0.00000000  0.00000000  6.99931839
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    2203
 k-point   2 :   0.1250-0.0000 0.0000  plane waves:    2194
 k-point   3 :   0.1250 0.1250 0.0000  plane waves:    2194
 k-point   4 :   0.0000 0.1250 0.0000  plane waves:    2194
 k-point   5 :   0.2500-0.0000 0.0000  plane waves:    2200
 k-point   6 :   0.2500 0.2500 0.0000  plane waves:    2200
 k-point   7 :   0.0000 0.2500 0.0000  plane waves:    2200
 k-point   8 :   0.3750-0.0000 0.0000  plane waves:    2178
 k-point   9 :   0.3750 0.3750 0.0000  plane waves:    2178
 k-point  10 :   0.0000 0.3750 0.0000  plane waves:    2178
 k-point  11 :   0.5000-0.0000 0.0000  plane waves:    2188
 k-point  12 :   0.5000 0.5000 0.0000  plane waves:    2188
 k-point  13 :   0.0000 0.5000 0.0000  plane waves:    2188
 k-point  14 :   0.2500 0.1250 0.0000  plane waves:    2201
 k-point  15 :   0.1250 0.2500 0.0000  plane waves:    2201
 k-point  16 :  -0.1250 0.1250 0.0000  plane waves:    2201
 k-point  17 :   0.3750 0.1250 0.0000  plane waves:    2183
 k-point  18 :   0.2500 0.3750 0.0000  plane waves:    2183
 k-point  19 :  -0.1250 0.2500 0.0000  plane waves:    2183
 k-point  20 :   0.2500-0.1250 0.0000  plane waves:    2183
 k-point  21 :  -0.1250-0.3750 0.0000  plane waves:    2183
 k-point  22 :  -0.3750-0.2500 0.0000  plane waves:    2183
 k-point  23 :   0.5000 0.1250 0.0000  plane waves:    2186
 k-point  24 :   0.3750 0.5000 0.0000  plane waves:    2186
 k-point  25 :  -0.1250 0.3750 0.0000  plane waves:    2186
 k-point  26 :   0.3750-0.1250 0.0000  plane waves:    2186
 k-point  27 :  -0.1250 0.5000 0.0000  plane waves:    2186
 k-point  28 :   0.5000-0.3750 0.0000  plane waves:    2186
 k-point  29 :   0.5000 0.2500 0.0000  plane waves:    2187
 k-point  30 :   0.2500 0.5000 0.0000  plane waves:    2187
 k-point  31 :  -0.2500 0.2500 0.0000  plane waves:    2187
 k-point  32 :  -0.3750 0.2500 0.0000  plane waves:    2150
 k-point  33 :   0.3750-0.3750 0.0000  plane waves:    2150
 k-point  34 :  -0.2500 0.3750 0.0000  plane waves:    2150

 maximum and minimum number of plane-waves per node :       578      516

 maximum number of plane-waves:      2203
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=   27
   IXMIN=   -5   IYMIN=   -5   IZMIN=  -27


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


 FFT grid for exact exchange (Hartree Fock) 
  NGX = 14; NGY = 14; NGZ = 84

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

 real space projection operators:
  total allocation   :        356.20 KBytes
  max/ min on nodes  :        105.75         72.14

 Maximum index for augmentation-charges in exchange          392
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    44182. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1317. kBytes
   fftplans  :       3956. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        216. kBytes
   wavefun   :       5835. kBytes
 
     INWAV:  cpu time      0.1606: real time      0.1611
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 55
  (NGX  = 40   NGY  = 40   NGZ  =224)
  gives a total of   4455 points

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


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


 Maximum index for augmentation-charges         7130 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.359
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 8

    FEWALD:  cpu time      0.0014: real time      0.0014


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


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time      0.7756: real time      0.7783
    SETDIJ:  cpu time      0.7969: real time      0.7984
    TRIAL :  cpu time     41.7406: real time     41.9002
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0736: real time      0.0740
    --------------------------------------------
      LOOP:  cpu time     43.3903: real time     43.5550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1014764E+02  (-0.1239336E+00)
 number of electron      12.0000000 magnetization       0.0000055
 augmentation part       -0.1701411 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.20182069
  -exchange      EXHF   =        26.45084322
  -V(xc)+E(xc)   XCENC  =       -66.97381015
  PAW double counting   =       338.43002256     -257.68201692
  entropy T*S    EENTRO =        -0.00976778
  eigenvalues    EBANDS =       -33.67259301
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14764330 eV

  energy without entropy =      -10.13787551  energy(sigma->0) =      -10.14438737
  exchange ACFDT corr.  =        -0.01479160  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4106: real time      0.4118
    SETDIJ:  cpu time      0.7971: real time      0.7999
    TRIAL :  cpu time     41.8274: real time     41.9974
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0748: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     43.1115: real time     43.2860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1152673E+00  (-0.1571385E+00)
 number of electron      12.0000000 magnetization       0.0000050
 augmentation part       -0.1477038 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.95754866
  -exchange      EXHF   =        26.45452299
  -V(xc)+E(xc)   XCENC  =       -66.95354872
  PAW double counting   =       496.59078764     -415.82747493
  entropy T*S    EENTRO =        -0.01011672
  eigenvalues    EBANDS =       -34.07112391
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.26291063 eV

  energy without entropy =      -10.25279391  energy(sigma->0) =      -10.25953839
  exchange ACFDT corr.  =        -0.01610343  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4118: real time      0.4132
    SETDIJ:  cpu time      0.7956: real time      0.7971
    TRIAL :  cpu time     40.8149: real time     40.9777
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0736: real time      0.0740
    --------------------------------------------
      LOOP:  cpu time     42.0975: real time     42.2635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1412455E+00  (-0.1418838E+00)
 number of electron      12.0000000 magnetization       0.0000024
 augmentation part       -0.1244365 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.72998079
  -exchange      EXHF   =        26.46307772
  -V(xc)+E(xc)   XCENC  =       -66.92600095
  PAW double counting   =       972.78520893     -892.00282002
  entropy T*S    EENTRO =        -0.01042403
  eigenvalues    EBANDS =       -34.49476704
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.40415612 eV

  energy without entropy =      -10.39373209  energy(sigma->0) =      -10.40068145
  exchange ACFDT corr.  =        -0.01609388  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4103: real time      0.4115
    SETDIJ:  cpu time      0.7927: real time      0.7942
    TRIAL :  cpu time     40.5505: real time     40.7081
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0714: real time      0.0720
    --------------------------------------------
      LOOP:  cpu time     41.8265: real time     41.9873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1270291E+00  (-0.1181980E+00)
 number of electron      12.0000000 magnetization      -0.0000024
 augmentation part       -0.1031659 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.70783173
  -exchange      EXHF   =        26.47693577
  -V(xc)+E(xc)   XCENC  =       -66.90045613
  PAW double counting   =      2095.58268696    -2014.78508424
  entropy T*S    EENTRO =        -0.01057618
  eigenvalues    EBANDS =       -34.69825455
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.53118520 eV

  energy without entropy =      -10.52060902  energy(sigma->0) =      -10.52765981
  exchange ACFDT corr.  =        -0.01600833  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4092: real time      0.4106
    SETDIJ:  cpu time      0.7926: real time      0.7942
    TRIAL :  cpu time     40.3938: real time     40.5580
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0755: real time      0.0759
    --------------------------------------------
      LOOP:  cpu time     41.6726: real time     41.8401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1071054E+00  (-0.9851499E-01)
 number of electron      12.0000000 magnetization      -0.0000089
 augmentation part       -0.0846762 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.90841024
  -exchange      EXHF   =        26.49343605
  -V(xc)+E(xc)   XCENC  =       -66.88248544
  PAW double counting   =      4258.46753294    -4177.66243160
  entropy T*S    EENTRO =        -0.01052543
  eigenvalues    EBANDS =       -34.64659890
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.63829062 eV

  energy without entropy =      -10.62776519  energy(sigma->0) =      -10.63478214
  exchange ACFDT corr.  =        -0.01579103  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4085: real time      0.4097
    SETDIJ:  cpu time      0.7930: real time      0.7946
    TRIAL :  cpu time     40.1852: real time     40.3436
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0785: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time     41.4669: real time     41.6284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8980556E-01  (-0.8059511E-01)
 number of electron      12.0000000 magnetization      -0.0000166
 augmentation part       -0.0686413 magnetization      -0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.20361116
  -exchange      EXHF   =        26.50820994
  -V(xc)+E(xc)   XCENC  =       -66.87375370
  PAW double counting   =      7798.20210972    -7717.39734769
  entropy T*S    EENTRO =        -0.01028169
  eigenvalues    EBANDS =       -34.46442062
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.72809618 eV

  energy without entropy =      -10.71781449  energy(sigma->0) =      -10.72466895
  exchange ACFDT corr.  =        -0.01542680  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4061: real time      0.4073
    SETDIJ:  cpu time      0.7921: real time      0.7936
    TRIAL :  cpu time     40.1317: real time     40.2874
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0814: real time      0.0818
    --------------------------------------------
      LOOP:  cpu time     41.4129: real time     41.5716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7292913E-01  (-0.6245254E-01)
 number of electron      12.0000000 magnetization      -0.0000257
 augmentation part       -0.0544304 magnetization      -0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.44866147
  -exchange      EXHF   =        26.51823780
  -V(xc)+E(xc)   XCENC  =       -66.87252716
  PAW double counting   =     12951.81901003   -12871.02021964
  entropy T*S    EENTRO =        -0.00988378
  eigenvalues    EBANDS =       -34.29782594
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.80102531 eV

  energy without entropy =      -10.79114153  energy(sigma->0) =      -10.79773072
  exchange ACFDT corr.  =        -0.01494076  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4058: real time      0.4071
    SETDIJ:  cpu time      0.7926: real time      0.7941
    TRIAL :  cpu time     40.0915: real time     40.2483
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0809: real time      0.0812
    --------------------------------------------
      LOOP:  cpu time     41.3724: real time     41.5322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5572551E-01  (-0.4540183E-01)
 number of electron      12.0000000 magnetization      -0.0000364
 augmentation part       -0.0416393 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.58408594
  -exchange      EXHF   =        26.52356210
  -V(xc)+E(xc)   XCENC  =       -66.87518317
  PAW double counting   =     19870.52147305   -19789.73089822
  entropy T*S    EENTRO =        -0.00937189
  eigenvalues    EBANDS =       -34.21297762
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85675082 eV

  energy without entropy =      -10.84737893  energy(sigma->0) =      -10.85362686
  exchange ACFDT corr.  =        -0.01437253  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4054: real time      0.4067
    SETDIJ:  cpu time      0.7931: real time      0.7946
    TRIAL :  cpu time     40.2057: real time     40.3646
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0757: real time      0.0760
    --------------------------------------------
      LOOP:  cpu time     41.4815: real time     41.6435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3991732E-01  (-0.3091197E-01)
 number of electron      12.0000000 magnetization      -0.0000481
 augmentation part       -0.0303439 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.64528835
  -exchange      EXHF   =        26.52655073
  -V(xc)+E(xc)   XCENC  =       -66.87812673
  PAW double counting   =     28570.86838130   -28490.08541949
  entropy T*S    EENTRO =        -0.00878076
  eigenvalues    EBANDS =       -34.18463646
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.89666814 eV

  energy without entropy =      -10.88788738  energy(sigma->0) =      -10.89374122
  exchange ACFDT corr.  =        -0.01375575  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4061: real time      0.4073
    SETDIJ:  cpu time      0.7923: real time      0.7938
    TRIAL :  cpu time     40.1577: real time     40.3214
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0758: real time      0.0762
    --------------------------------------------
      LOOP:  cpu time     41.4335: real time     41.6003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2674086E-01  (-0.1937200E-01)
 number of electron      12.0000000 magnetization      -0.0000604
 augmentation part       -0.0209524 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.70075524
  -exchange      EXHF   =        26.52969790
  -V(xc)+E(xc)   XCENC  =       -66.87939914
  PAW double counting   =     38709.96966829   -38629.19258479
  entropy T*S    EENTRO =        -0.00814628
  eigenvalues    EBANDS =       -34.15249802
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92340900 eV

  energy without entropy =      -10.91526272  energy(sigma->0) =      -10.92069357
  exchange ACFDT corr.  =        -0.01408747  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4067: real time      0.4081
    SETDIJ:  cpu time      0.7921: real time      0.7937
    TRIAL :  cpu time     40.1357: real time     40.2943
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0715: real time      0.0719
    --------------------------------------------
      LOOP:  cpu time     41.4075: real time     41.5695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1643821E-01  (-0.1103726E-01)
 number of electron      12.0000000 magnetization      -0.0000724
 augmentation part       -0.0137279 magnetization      -0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.78034576
  -exchange      EXHF   =        26.53381728
  -V(xc)+E(xc)   XCENC  =       -66.87910653
  PAW double counting   =     49393.90961134   -49313.13630799
  entropy T*S    EENTRO =        -0.00750250
  eigenvalues    EBANDS =       -34.09061203
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93984721 eV

  energy without entropy =      -10.93234471  energy(sigma->0) =      -10.93734638
  exchange ACFDT corr.  =        -0.01319292  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4075: real time      0.4086
    SETDIJ:  cpu time      0.7922: real time      0.7936
    TRIAL :  cpu time     40.1311: real time     40.2902
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0735: real time      0.0739
    --------------------------------------------
      LOOP:  cpu time     41.4058: real time     41.5679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9152258E-02  (-0.5711376E-02)
 number of electron      12.0000000 magnetization      -0.0000839
 augmentation part       -0.0085918 magnetization      -0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.86502300
  -exchange      EXHF   =        26.53823104
  -V(xc)+E(xc)   XCENC  =       -66.87839153
  PAW double counting   =     59460.36148536   -59379.59116403
  entropy T*S    EENTRO =        -0.00687499
  eigenvalues    EBANDS =       -34.01787757
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94899947 eV

  energy without entropy =      -10.94212447  energy(sigma->0) =      -10.94670780
  exchange ACFDT corr.  =        -0.01252812  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4075: real time      0.4088
    SETDIJ:  cpu time      0.7911: real time      0.7925
    TRIAL :  cpu time     40.1985: real time     40.3534
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0719: real time      0.0723
    --------------------------------------------
      LOOP:  cpu time     41.4704: real time     41.6285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4627124E-02  (-0.2722347E-02)
 number of electron      12.0000000 magnetization      -0.0000945
 augmentation part       -0.0051983 magnetization      -0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.93114113
  -exchange      EXHF   =        26.54216570
  -V(xc)+E(xc)   XCENC  =       -66.87810842
  PAW double counting   =     67951.70158965   -67870.93387423
  entropy T*S    EENTRO =        -0.00627936
  eigenvalues    EBANDS =       -33.95862593
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95362659 eV

  energy without entropy =      -10.94734723  energy(sigma->0) =      -10.95153347
  exchange ACFDT corr.  =        -0.01167790  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4079: real time      0.4090
    SETDIJ:  cpu time      0.7941: real time      0.7956
    TRIAL :  cpu time     40.1821: real time     40.3370
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0713: real time      0.0717
    --------------------------------------------
      LOOP:  cpu time     41.4569: real time     41.6148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2156097E-02  (-0.1236491E-02)
 number of electron      12.0000000 magnetization      -0.0001043
 augmentation part       -0.0031095 magnetization      -0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.97679524
  -exchange      EXHF   =        26.54544612
  -V(xc)+E(xc)   XCENC  =       -66.87832817
  PAW double counting   =     74395.92746152   -74315.16188420
  entropy T*S    EENTRO =        -0.00572445
  eigenvalues    EBANDS =       -33.91664611
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95578269 eV

  energy without entropy =      -10.95005824  energy(sigma->0) =      -10.95387454
  exchange ACFDT corr.  =        -0.01089089  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4071: real time      0.4084
    SETDIJ:  cpu time      0.7926: real time      0.7941
    TRIAL :  cpu time     40.2182: real time     40.3724
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0714: real time      0.0718
    --------------------------------------------
      LOOP:  cpu time     41.4909: real time     41.6482

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9681415E-03  (-0.5917137E-03)
 number of electron      12.0000000 magnetization      -0.0001130
 augmentation part       -0.0019312 magnetization      -0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.01283462
  -exchange      EXHF   =        26.54830026
  -V(xc)+E(xc)   XCENC  =       -66.87866704
  PAW double counting   =     78786.83617473   -78706.07241054
  entropy T*S    EENTRO =        -0.00521496
  eigenvalues    EBANDS =       -33.88283192
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95675083 eV

  energy without entropy =      -10.95153587  energy(sigma->0) =      -10.95501251
  exchange ACFDT corr.  =        -0.01017045  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4074: real time      0.4086
    SETDIJ:  cpu time      0.7933: real time      0.7948
    TRIAL :  cpu time     40.2963: real time     40.4505
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0716: real time      0.0720
    --------------------------------------------
      LOOP:  cpu time     41.5701: real time     41.7274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4769475E-03  (-0.3464383E-03)
 number of electron      12.0000000 magnetization      -0.0001209
 augmentation part       -0.0013453 magnetization      -0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.04629063
  -exchange      EXHF   =        26.55094289
  -V(xc)+E(xc)   XCENC  =       -66.87881405
  PAW double counting   =     81428.07782474   -81347.31520765
  entropy T*S    EENTRO =        -0.00475222
  eigenvalues    EBANDS =       -33.85171087
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95722778 eV

  energy without entropy =      -10.95247556  energy(sigma->0) =      -10.95564370
  exchange ACFDT corr.  =        -0.00951605  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4075: real time      0.4086
    SETDIJ:  cpu time      0.7936: real time      0.7950
    TRIAL :  cpu time     40.2712: real time     40.4268
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0715: real time      0.0719
    --------------------------------------------
      LOOP:  cpu time     41.5453: real time     41.7039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2973079E-03  (-0.2510204E-03)
 number of electron      12.0000000 magnetization      -0.0001277
 augmentation part       -0.0011230 magnetization      -0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.07718092
  -exchange      EXHF   =        26.55340291
  -V(xc)+E(xc)   XCENC  =       -66.87873090
  PAW double counting   =     82789.32917027   -82708.56723299
  entropy T*S    EENTRO =        -0.00433469
  eigenvalues    EBANDS =       -33.82344398
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95752509 eV

  energy without entropy =      -10.95319039  energy(sigma->0) =      -10.95608019
  exchange ACFDT corr.  =        -0.00892444  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4084: real time      0.4096
    SETDIJ:  cpu time      0.7934: real time      0.7949
    TRIAL :  cpu time     40.2129: real time     40.3669
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0715: real time      0.0719
    --------------------------------------------
      LOOP:  cpu time     41.4879: real time     41.6449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2270253E-03  (-0.2014033E-03)
 number of electron      12.0000000 magnetization      -0.0001337
 augmentation part       -0.0011046 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.10392123
  -exchange      EXHF   =        26.55565341
  -V(xc)+E(xc)   XCENC  =       -66.87851567
  PAW double counting   =     83322.33278467   -83241.57120948
  entropy T*S    EENTRO =        -0.00395905
  eigenvalues    EBANDS =       -33.79945188
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95775211 eV

  energy without entropy =      -10.95379306  energy(sigma->0) =      -10.95643243
  exchange ACFDT corr.  =        -0.00839103  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4078: real time      0.4089
    SETDIJ:  cpu time      0.7927: real time      0.7942
    TRIAL :  cpu time     40.3099: real time     40.4660
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0717: real time      0.0721
    --------------------------------------------
      LOOP:  cpu time     41.5836: real time     41.7428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1866253E-03  (-0.1636584E-03)
 number of electron      12.0000000 magnetization      -0.0001388
 augmentation part       -0.0011849 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.12684199
  -exchange      EXHF   =        26.55768614
  -V(xc)+E(xc)   XCENC  =       -66.87826392
  PAW double counting   =     83385.00056092   -83304.23908026
  entropy T*S    EENTRO =        -0.00362133
  eigenvalues    EBANDS =       -33.77928333
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95793874 eV

  energy without entropy =      -10.95431741  energy(sigma->0) =      -10.95673163
  exchange ACFDT corr.  =        -0.00791026  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4073: real time      0.4084
    SETDIJ:  cpu time      0.7935: real time      0.7949
    TRIAL :  cpu time     40.2933: real time     40.4496
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0715: real time      0.0719
    --------------------------------------------
      LOOP:  cpu time     41.5671: real time     41.7263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1529757E-03  (-0.1312040E-03)
 number of electron      12.0000000 magnetization      -0.0001430
 augmentation part       -0.0012993 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.14740057
  -exchange      EXHF   =        26.55950464
  -V(xc)+E(xc)   XCENC  =       -66.87802327
  PAW double counting   =     83220.84234562   -83140.08078122
  entropy T*S    EENTRO =        -0.00331764
  eigenvalues    EBANDS =       -33.76135833
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95809171 eV

  energy without entropy =      -10.95477407  energy(sigma->0) =      -10.95698583
  exchange ACFDT corr.  =        -0.00747663  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4085: real time      0.4099
    SETDIJ:  cpu time      0.7933: real time      0.7949
    TRIAL :  cpu time     40.1972: real time     40.3530
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0714: real time      0.0718
    --------------------------------------------
      LOOP:  cpu time     41.4719: real time     41.6310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1232076E-03  (-0.1041851E-03)
 number of electron      12.0000000 magnetization      -0.0001465
 augmentation part       -0.0014114 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.16632270
  -exchange      EXHF   =        26.56111858
  -V(xc)+E(xc)   XCENC  =       -66.87780402
  PAW double counting   =     82977.36210633   -82896.60053803
  entropy T*S    EENTRO =        -0.00304437
  eigenvalues    EBANDS =       -33.74470020
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95821492 eV

  energy without entropy =      -10.95517055  energy(sigma->0) =      -10.95720013
  exchange ACFDT corr.  =        -0.00708515  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4080: real time      0.4092
    SETDIJ:  cpu time      0.7934: real time      0.7949
    TRIAL :  cpu time     40.2393: real time     40.3895
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0718: real time      0.0723
    --------------------------------------------
      LOOP:  cpu time     41.5139: real time     41.6674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9821989E-04  (-0.8274758E-04)
 number of electron      12.0000000 magnetization      -0.0001493
 augmentation part       -0.0015039 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.18357658
  -exchange      EXHF   =        26.56254986
  -V(xc)+E(xc)   XCENC  =       -66.87759965
  PAW double counting   =     82736.73150004   -82655.96985836
  entropy T*S    EENTRO =        -0.00279820
  eigenvalues    EBANDS =       -33.72952684
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95831314 eV

  energy without entropy =      -10.95551494  energy(sigma->0) =      -10.95738041
  exchange ACFDT corr.  =        -0.00673142  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4084: real time      0.4097
    SETDIJ:  cpu time      0.7932: real time      0.7949
    TRIAL :  cpu time     40.2629: real time     40.4104
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0715: real time      0.0719
    --------------------------------------------
      LOOP:  cpu time     41.5374: real time     41.6883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7837556E-04  (-0.6641001E-04)
 number of electron      12.0000000 magnetization      -0.0001515
 augmentation part       -0.0015733 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.19908036
  -exchange      EXHF   =        26.56382400
  -V(xc)+E(xc)   XCENC  =       -66.87740562
  PAW double counting   =     82538.81100867   -82458.04938163
  entropy T*S    EENTRO =        -0.00257613
  eigenvalues    EBANDS =       -33.71580113
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95839152 eV

  energy without entropy =      -10.95581539  energy(sigma->0) =      -10.95753281
  exchange ACFDT corr.  =        -0.00641152  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4076: real time      0.4087
    SETDIJ:  cpu time      0.7936: real time      0.7953
    TRIAL :  cpu time     40.2117: real time     40.3583
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0718: real time      0.0722
    --------------------------------------------
      LOOP:  cpu time     41.4862: real time     41.6360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6310722E-04  (-0.5390883E-04)
 number of electron      12.0000000 magnetization      -0.0001531
 augmentation part       -0.0016202 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.21303103
  -exchange      EXHF   =        26.56496026
  -V(xc)+E(xc)   XCENC  =       -66.87722611
  PAW double counting   =     82392.78327105   -82312.02161089
  entropy T*S    EENTRO =        -0.00237554
  eigenvalues    EBANDS =       -33.70348452
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95845462 eV

  energy without entropy =      -10.95607909  energy(sigma->0) =      -10.95766278
  exchange ACFDT corr.  =        -0.00612197  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4091: real time      0.4102
    SETDIJ:  cpu time      0.7931: real time      0.7947
    TRIAL :  cpu time     40.2736: real time     40.4195
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0718: real time      0.0722
    --------------------------------------------
      LOOP:  cpu time     41.5490: real time     41.6981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5135972E-04  (-0.4423035E-04)
 number of electron      12.0000000 magnetization      -0.0001542
 augmentation part       -0.0016483 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.22565087
  -exchange      EXHF   =        26.56597098
  -V(xc)+E(xc)   XCENC  =       -66.87706553
  PAW double counting   =     82296.22984013   -82215.46820163
  entropy T*S    EENTRO =        -0.00219416
  eigenvalues    EBANDS =       -33.69226629
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95850598 eV

  energy without entropy =      -10.95631182  energy(sigma->0) =      -10.95777460
  exchange ACFDT corr.  =        -0.00585971  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4084: real time      0.4096
    SETDIJ:  cpu time      0.7928: real time      0.7945
    TRIAL :  cpu time     40.1202: real time     40.2671
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0718: real time      0.0722
    --------------------------------------------
      LOOP:  cpu time     41.3948: real time     41.5449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4216759E-04  (-0.3655433E-04)
 number of electron      12.0000000 magnetization      -0.0001547
 augmentation part       -0.0016637 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.23699272
  -exchange      EXHF   =        26.56686973
  -V(xc)+E(xc)   XCENC  =       -66.87692237
  PAW double counting   =     82239.30517239   -82158.54356706
  entropy T*S    EENTRO =        -0.00203006
  eigenvalues    EBANDS =       -33.68215672
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95854815 eV

  energy without entropy =      -10.95651809  energy(sigma->0) =      -10.95787147
  exchange ACFDT corr.  =        -0.00562208  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4079: real time      0.4091
    SETDIJ:  cpu time      0.7931: real time      0.7948
    TRIAL :  cpu time     40.1469: real time     40.2941
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0715: real time      0.0718
    --------------------------------------------
      LOOP:  cpu time     41.4208: real time     41.5713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3483485E-04  (-0.3038556E-04)
 number of electron      12.0000000 magnetization      -0.0001547
 augmentation part       -0.0016719 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.24708697
  -exchange      EXHF   =        26.56766590
  -V(xc)+E(xc)   XCENC  =       -66.87679623
  PAW double counting   =     82208.50937844   -82127.74779072
  entropy T*S    EENTRO =        -0.00188147
  eigenvalues    EBANDS =       -33.67316611
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95858299 eV

  energy without entropy =      -10.95670152  energy(sigma->0) =      -10.95795583
  exchange ACFDT corr.  =        -0.00540672  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4078: real time      0.4089
    SETDIJ:  cpu time      0.7930: real time      0.7950
    TRIAL :  cpu time     40.1418: real time     40.2865
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0717: real time      0.0720
    --------------------------------------------
      LOOP:  cpu time     41.4158: real time     41.5641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2885660E-04  (-0.2567102E-04)
 number of electron      12.0000000 magnetization      -0.0001544
 augmentation part       -0.0016768 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.25639840
  -exchange      EXHF   =        26.56838477
  -V(xc)+E(xc)   XCENC  =       -66.87667941
  PAW double counting   =     82192.16112270   -82111.39956315
  entropy T*S    EENTRO =        -0.00174695
  eigenvalues    EBANDS =       -33.66483964
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95861184 eV

  energy without entropy =      -10.95686489  energy(sigma->0) =      -10.95802952
  exchange ACFDT corr.  =        -0.00521151  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4090: real time      0.4105
    SETDIJ:  cpu time      0.7925: real time      0.7947
    TRIAL :  cpu time     40.2442: real time     40.3903
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0712: real time      0.0718
    --------------------------------------------
      LOOP:  cpu time     41.5184: real time     41.6689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2360822E-04  (-0.2421458E-04)
 number of electron      12.0000000 magnetization      -0.0001534
 augmentation part       -0.0016804 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.26436258
  -exchange      EXHF   =        26.56900607
  -V(xc)+E(xc)   XCENC  =       -66.87658161
  PAW double counting   =     82182.41049267   -82101.64894624
  entropy T*S    EENTRO =        -0.00162499
  eigenvalues    EBANDS =       -33.65773956
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95863545 eV

  energy without entropy =      -10.95701046  energy(sigma->0) =      -10.95809379
  exchange ACFDT corr.  =        -0.00503461  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4070: real time      0.4086
    SETDIJ:  cpu time      0.7929: real time      0.7947
    TRIAL :  cpu time     40.2636: real time     40.4092
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0715: real time      0.0719
    --------------------------------------------
      LOOP:  cpu time     41.5365: real time     41.6859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1770133E-04  (-0.3481065E-04)
 number of electron      12.0000000 magnetization      -0.0001525
 augmentation part       -0.0016833 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.27195979
  -exchange      EXHF   =        26.56961598
  -V(xc)+E(xc)   XCENC  =       -66.87646786
  PAW double counting   =     82174.97567414   -82094.21415175
  entropy T*S    EENTRO =        -0.00151482
  eigenvalues    EBANDS =       -33.65098164
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95865315 eV

  energy without entropy =      -10.95713833  energy(sigma->0) =      -10.95814821
  exchange ACFDT corr.  =        -0.00487420  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4090: real time      0.4102
    SETDIJ:  cpu time      0.7925: real time      0.7943
    TRIAL :  cpu time     40.2943: real time     40.4414
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0715: real time      0.0718
    --------------------------------------------
      LOOP:  cpu time     41.5687: real time     41.7192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6474429E-05  (-0.8638715E-04)
 number of electron      12.0000000 magnetization      -0.0001508
 augmentation part       -0.0016853 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.27994554
  -exchange      EXHF   =        26.57004021
  -V(xc)+E(xc)   XCENC  =       -66.87642886
  PAW double counting   =     82168.53241212   -82087.77088471
  entropy T*S    EENTRO =        -0.00141439
  eigenvalues    EBANDS =       -33.64358079
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95865963 eV

  energy without entropy =      -10.95724524  energy(sigma->0) =      -10.95818816
  exchange ACFDT corr.  =        -0.00472910  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4072: real time      0.4083
    SETDIJ:  cpu time      0.7930: real time      0.7947
    TRIAL :  cpu time     40.2017: real time     40.3484
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0717: real time      0.0721
    --------------------------------------------
      LOOP:  cpu time     41.4750: real time     41.6250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1589462E-04  (-0.2281165E-03)
 number of electron      12.0000000 magnetization      -0.0001493
 augmentation part       -0.0016879 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.27774098
  -exchange      EXHF   =        26.57064184
  -V(xc)+E(xc)   XCENC  =       -66.87625213
  PAW double counting   =     82162.45495422   -82081.69343349
  entropy T*S    EENTRO =        -0.00132438
  eigenvalues    EBANDS =       -33.64664156
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95864373 eV

  energy without entropy =      -10.95731935  energy(sigma->0) =      -10.95820227
  exchange ACFDT corr.  =        -0.00459716  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4084: real time      0.4096
    SETDIJ:  cpu time      0.7932: real time      0.7949
    TRIAL :  cpu time     40.3040: real time     40.4495
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0730: real time      0.0734
    --------------------------------------------
      LOOP:  cpu time     41.5800: real time     41.7288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5173036E-04  (-0.4950311E-03)
 number of electron      12.0000000 magnetization      -0.0001477
 augmentation part       -0.0016874 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.30803482
  -exchange      EXHF   =        26.57083767
  -V(xc)+E(xc)   XCENC  =       -66.87635673
  PAW double counting   =     82158.09153861   -82077.33001268
  entropy T*S    EENTRO =        -0.00124183
  eigenvalues    EBANDS =       -33.61648243
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95859200 eV

  energy without entropy =      -10.95735018  energy(sigma->0) =      -10.95817806
  exchange ACFDT corr.  =        -0.00447826  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4086: real time      0.4098
    SETDIJ:  cpu time      0.7926: real time      0.7943
    TRIAL :  cpu time     40.1469: real time     40.2914
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0737: real time      0.0741
    --------------------------------------------
      LOOP:  cpu time     41.4233: real time     41.5710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7378403E-04  (-0.7929341E-03)
 number of electron      12.0000000 magnetization      -0.0001456
 augmentation part       -0.0016897 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.25158076
  -exchange      EXHF   =        26.57136326
  -V(xc)+E(xc)   XCENC  =       -66.87605327
  PAW double counting   =     82153.53765508   -82072.77612185
  entropy T*S    EENTRO =        -0.00116687
  eigenvalues    EBANDS =       -33.67378161
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95851822 eV

  energy without entropy =      -10.95735135  energy(sigma->0) =      -10.95812926
  exchange ACFDT corr.  =        -0.00437017  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4120: real time      0.4133
    SETDIJ:  cpu time      0.7930: real time      0.7947
    TRIAL :  cpu time     40.1969: real time     40.3433
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0736: real time      0.0740
    --------------------------------------------
      LOOP:  cpu time     41.4769: real time     41.6267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4701809E-04  (-0.9271235E-03)
 number of electron      12.0000000 magnetization      -0.0001429
 augmentation part       -0.0016898 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.36163827
  -exchange      EXHF   =        26.57161115
  -V(xc)+E(xc)   XCENC  =       -66.87626056
  PAW double counting   =     82151.53407753   -82070.77256393
  entropy T*S    EENTRO =        -0.00110094
  eigenvalues    EBANDS =       -33.56377300
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95847120 eV

  energy without entropy =      -10.95737025  energy(sigma->0) =      -10.95810422
  exchange ACFDT corr.  =        -0.00427109  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7931: real time      0.7948
    TRIAL :  cpu time     40.0950: real time     40.2404
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.3731: real time     41.5219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2947316E-04  (-0.7480531E-03)
 number of electron      12.0000000 magnetization      -0.0001417
 augmentation part       -0.0016872 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.21289438
  -exchange      EXHF   =        26.57169877
  -V(xc)+E(xc)   XCENC  =       -66.87603683
  PAW double counting   =     82147.84779231   -82067.08623319
  entropy T*S    EENTRO =        -0.00103662
  eigenvalues    EBANDS =       -33.71296917
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95850067 eV

  energy without entropy =      -10.95746405  energy(sigma->0) =      -10.95815513
  exchange ACFDT corr.  =        -0.00418456  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4078: real time      0.4090
    SETDIJ:  cpu time      0.7931: real time      0.7948
    TRIAL :  cpu time     40.1780: real time     40.3245
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0738: real time      0.0742
    --------------------------------------------
      LOOP:  cpu time     41.4541: real time     41.6040

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9265596E-04  (-0.4019178E-03)
 number of electron      12.0000000 magnetization      -0.0001373
 augmentation part       -0.0016925 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.37361160
  -exchange      EXHF   =        26.57224779
  -V(xc)+E(xc)   XCENC  =       -66.87602845
  PAW double counting   =     82148.09034639   -82067.32882196
  entropy T*S    EENTRO =        -0.00098393
  eigenvalues    EBANDS =       -33.55293164
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95859333 eV

  energy without entropy =      -10.95760940  energy(sigma->0) =      -10.95826535
  exchange ACFDT corr.  =        -0.00410047  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4087: real time      0.4099
    SETDIJ:  cpu time      0.7925: real time      0.7942
    TRIAL :  cpu time     40.1380: real time     40.2829
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0739: real time      0.0743
    --------------------------------------------
      LOOP:  cpu time     41.4146: real time     41.5629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7209336E-04  (-0.2050970E-03)
 number of electron      12.0000000 magnetization      -0.0001348
 augmentation part       -0.0016877 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.27075071
  -exchange      EXHF   =        26.57222185
  -V(xc)+E(xc)   XCENC  =       -66.87605589
  PAW double counting   =     82145.00187833   -82064.24034949
  entropy T*S    EENTRO =        -0.00093311
  eigenvalues    EBANDS =       -33.65586833
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95866542 eV

  energy without entropy =      -10.95773231  energy(sigma->0) =      -10.95835438
  exchange ACFDT corr.  =        -0.00403077  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4083: real time      0.4095
    SETDIJ:  cpu time      0.7930: real time      0.7947
    TRIAL :  cpu time     40.1059: real time     40.2523
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0740: real time      0.0744
    --------------------------------------------
      LOOP:  cpu time     41.3829: real time     41.5325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1416070E-04  (-0.1984773E-03)
 number of electron      12.0000000 magnetization      -0.0001327
 augmentation part       -0.0016896 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.31150248
  -exchange      EXHF   =        26.57261538
  -V(xc)+E(xc)   XCENC  =       -66.87589808
  PAW double counting   =     82145.81597859   -82065.05445558
  entropy T*S    EENTRO =        -0.00088854
  eigenvalues    EBANDS =       -33.61572706
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95867958 eV

  energy without entropy =      -10.95779104  energy(sigma->0) =      -10.95838340
  exchange ACFDT corr.  =        -0.00396419  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4087: real time      0.4098
    SETDIJ:  cpu time      0.7956: real time      0.7973
    TRIAL :  cpu time     40.0507: real time     40.1964
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0744
    --------------------------------------------
      LOOP:  cpu time     41.3307: real time     41.4796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4967757E-05  (-0.1574964E-03)
 number of electron      12.0000000 magnetization      -0.0001297
 augmentation part       -0.0016895 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.33189132
  -exchange      EXHF   =        26.57277601
  -V(xc)+E(xc)   XCENC  =       -66.87591782
  PAW double counting   =     82144.97239934   -82064.21087870
  entropy T*S    EENTRO =        -0.00084939
  eigenvalues    EBANDS =       -33.59552627
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95868455 eV

  energy without entropy =      -10.95783516  energy(sigma->0) =      -10.95840142
  exchange ACFDT corr.  =        -0.00390541  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4092: real time      0.4103
    SETDIJ:  cpu time      0.7928: real time      0.7945
    TRIAL :  cpu time     40.2339: real time     40.3806
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0738: real time      0.0742
    --------------------------------------------
      LOOP:  cpu time     41.5112: real time     41.6612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3792545E-04  (-0.3420721E-04)
 number of electron      12.0000000 magnetization      -0.0001267
 augmentation part       -0.0016881 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.31311582
  -exchange      EXHF   =        26.57295458
  -V(xc)+E(xc)   XCENC  =       -66.87587459
  PAW double counting   =     82144.78414938   -82064.02263275
  entropy T*S    EENTRO =        -0.00081371
  eigenvalues    EBANDS =       -33.61459665
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95872248 eV

  energy without entropy =      -10.95790877  energy(sigma->0) =      -10.95845124
  exchange ACFDT corr.  =        -0.00385361  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4068: real time      0.4080
    SETDIJ:  cpu time      0.7929: real time      0.7947
    TRIAL :  cpu time     40.1084: real time     40.2549
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0740: real time      0.0743
    --------------------------------------------
      LOOP:  cpu time     41.3835: real time     41.5333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1538590E-04  (-0.1285619E-04)
 number of electron      12.0000000 magnetization      -0.0001240
 augmentation part       -0.0016880 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.31466376
  -exchange      EXHF   =        26.57310541
  -V(xc)+E(xc)   XCENC  =       -66.87584117
  PAW double counting   =     82145.08695529   -82064.32543543
  entropy T*S    EENTRO =        -0.00078117
  eigenvalues    EBANDS =       -33.61328725
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95873786 eV

  energy without entropy =      -10.95795669  energy(sigma->0) =      -10.95847747
  exchange ACFDT corr.  =        -0.00380635  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4075: real time      0.4087
    SETDIJ:  cpu time      0.7925: real time      0.7945
    TRIAL :  cpu time     40.0172: real time     40.1622
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0745
    --------------------------------------------
      LOOP:  cpu time     41.2928: real time     41.4413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4421198E-06  (-0.1627623E-04)
 number of electron      12.0000000 magnetization      -0.0001214
 augmentation part       -0.0016881 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.32792284
  -exchange      EXHF   =        26.57325254
  -V(xc)+E(xc)   XCENC  =       -66.87581937
  PAW double counting   =     82145.00999545   -82064.24847577
  entropy T*S    EENTRO =        -0.00075215
  eigenvalues    EBANDS =       -33.60022990
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95873830 eV

  energy without entropy =      -10.95798616  energy(sigma->0) =      -10.95848759
  exchange ACFDT corr.  =        -0.00376330  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4084: real time      0.4096
    SETDIJ:  cpu time      0.7925: real time      0.7942
    TRIAL :  cpu time     40.1080: real time     40.2520
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.0898: real time     40.2510
    CHARGE:  cpu time      0.0736: real time      0.0739
    --------------------------------------------
      LOOP:  cpu time     81.4739: real time     81.7823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3966920E-05  (-0.7542265E-05)
 number of electron      12.0000000 magnetization      -0.0001188
 augmentation part       -0.0016880 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.32557960
  -exchange      EXHF   =        26.57349726
  -V(xc)+E(xc)   XCENC  =       -66.87578539
  PAW double counting   =     82144.88566476   -82064.12414852
  entropy T*S    EENTRO =        -0.00072603
  eigenvalues    EBANDS =       -33.60277628
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95874227 eV

  energy without entropy =      -10.95801624  energy(sigma->0) =      -10.95850026
  exchange ACFDT corr.  =        -0.00372480  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   3.7817


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2912       2 -70.2875       3 -70.2875       4 -70.2910
 
 
 
 E-fermi :   2.6022     XC(G=0):  -4.7732     alpha+bet : -8.1680

 Fermi energy:         2.6021518798

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2218      1.00000
      2      -9.9678      1.00000
      3      -7.8686      1.00000
      4      -5.0816      1.00000
      5      -1.7698      1.00000
      6       2.3085      1.02800
      7       4.4920     -0.00000
      8       6.5177     -0.00000
      9       6.6954     -0.00000
     10      10.7582      0.00000
     11      10.9249      0.00000
     12      15.6894      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7542      1.00000
      2      -9.4992      1.00000
      3      -7.3992      1.00000
      4      -4.6061      1.00000
      5      -1.3075      1.00000
      6       2.7347      0.06196
      7       4.8824     -0.00000
      8       6.8988     -0.00000
      9       7.0652     -0.00000
     10      10.7682      0.00000
     11      11.1729      0.00000
     12      11.3031      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.7542      1.00000
      2      -9.4992      1.00000
      3      -7.3992      1.00000
      4      -4.6061      1.00000
      5      -1.3075      1.00000
      6       2.7347      0.06196
      7       4.8824     -0.00000
      8       6.8988     -0.00000
      9       7.0651     -0.00000
     10      10.7692      0.00000
     11      11.1942      0.00000
     12      11.3052      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.7542      1.00000
      2      -9.4992      1.00000
      3      -7.3992      1.00000
      4      -4.6061      1.00000
      5      -1.3075      1.00000
      6       2.7347      0.06196
      7       4.8824     -0.00000
      8       6.8988     -0.00000
      9       7.0652     -0.00000
     10      10.7683      0.00000
     11      11.1729      0.00000
     12      11.3032      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3498      1.00000
      2      -8.0912      1.00000
      3      -5.9886      1.00000
      4      -3.1819      1.00000
      5       0.0710      1.00000
      6       3.8871     -0.00000
      7       5.5018     -0.00000
      8       6.2349     -0.00000
      9       6.7809     -0.00000
     10       8.0738      0.00000
     11       8.2592      0.00000
     12       8.7036      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.3498      1.00000
      2      -8.0912      1.00000
      3      -5.9886      1.00000
      4      -3.1819      1.00000
      5       0.0710      1.00000
      6       3.8871     -0.00000
      7       5.5018     -0.00000
      8       6.2349     -0.00000
      9       6.7809     -0.00000
     10       8.0738      0.00000
     11       8.2592      0.00000
     12       8.7036      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.3498      1.00000
      2      -8.0912      1.00000
      3      -5.9886      1.00000
      4      -3.1819      1.00000
      5       0.0710      1.00000
      6       3.8871     -0.00000
      7       5.5018     -0.00000
      8       6.2349     -0.00000
      9       6.7809     -0.00000
     10       8.0738      0.00000
     11       8.2592      0.00000
     12       8.7036      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0002      1.00000
      2      -5.7360      1.00000
      3      -3.6375      1.00000
      4      -0.9042      1.00000
      5       0.5300      1.00000
      6       1.8508      1.00000
      7       2.6211      0.41986
      8       3.9450     -0.00000
      9       6.0580     -0.00000
     10       6.6028     -0.00000
     11       8.0366     -0.00000
     12       9.7826      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0002      1.00000
      2      -5.7360      1.00000
      3      -3.6375      1.00000
      4      -0.9042      1.00000
      5       0.5300      1.00000
      6       1.8508      1.00000
      7       2.6211      0.41994
      8       3.9450     -0.00000
      9       6.0580     -0.00000
     10       6.6028     -0.00000
     11       8.0366     -0.00000
     12       9.5328      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0002      1.00000
      2      -5.7360      1.00000
      3      -3.6375      1.00000
      4      -0.9042      1.00000
      5       0.5300      1.00000
      6       1.8508      1.00000
      7       2.6211      0.41989
      8       3.9450     -0.00000
      9       6.0580     -0.00000
     10       6.6028     -0.00000
     11       8.0366     -0.00000
     12       9.6512      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7343      1.00000
      2      -3.6497      1.00000
      3      -2.5148      1.00000
      4      -2.4102      1.00000
      5      -0.6772      1.00000
      6       0.1532      1.00000
      7       2.4031      1.02498
      8       2.8653     -0.03447
      9       5.3310     -0.00000
     10       5.8038     -0.00000
     11       8.5460      0.00000
     12       9.1431      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7343      1.00000
      2      -3.6497      1.00000
      3      -2.5148      1.00000
      4      -2.4102      1.00000
      5      -0.6771      1.00000
      6       0.1532      1.00000
      7       2.4031      1.02499
      8       2.8653     -0.03447
      9       5.3309     -0.00000
     10       5.8038     -0.00000
     11       8.5460      0.00000
     12       9.4344      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7343      1.00000
      2      -3.6497      1.00000
      3      -2.5148      1.00000
      4      -2.4102      1.00000
      5      -0.6771      1.00000
      6       0.1532      1.00000
      7       2.4031      1.02498
      8       2.8653     -0.03447
      9       5.3309     -0.00000
     10       5.8038     -0.00000
     11       8.5460      0.00000
     12       9.5848      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8184      1.00000
      2      -8.5610      1.00000
      3      -6.4592      1.00000
      4      -3.6559      1.00000
      5      -0.3849      1.00000
      6       3.5486     -0.00000
      7       5.6345     -0.00000
      8       7.5654     -0.00000
      9       7.6208     -0.00000
     10       8.7415      0.00000
     11       8.7947      0.00000
     12       9.5409      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8184      1.00000
      2      -8.5610      1.00000
      3      -6.4592      1.00000
      4      -3.6559      1.00000
      5      -0.3849      1.00000
      6       3.5486     -0.00000
      7       5.6345     -0.00000
      8       7.5654     -0.00000
      9       7.6208     -0.00000
     10       8.7415      0.00000
     11       8.7947      0.00000
     12       9.5409      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8184      1.00000
      2      -8.5610      1.00000
      3      -6.4592      1.00000
      4      -3.6559      1.00000
      5      -0.3849      1.00000
      6       3.5486     -0.00000
      7       5.6345     -0.00000
      8       7.5654     -0.00000
      9       7.6208     -0.00000
     10       8.7452      0.00000
     11       8.7910      0.00000
     12       9.5409      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.9430      1.00000
      2      -6.6792      1.00000
      3      -4.5763      1.00000
      4      -1.7731      1.00000
      5       1.3783      1.00000
      6       3.3300     -0.00000
      7       4.5378     -0.00000
      8       5.3396     -0.00000
      9       6.4363     -0.00000
     10       6.7620     -0.00000
     11       7.4123     -0.00000
     12       7.9929     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.9430      1.00000
      2      -6.6792      1.00000
      3      -4.5763      1.00000
      4      -1.7731      1.00000
      5       1.3783      1.00000
      6       3.3300     -0.00000
      7       4.5378     -0.00000
      8       5.3396     -0.00000
      9       6.4363     -0.00000
     10       6.7620     -0.00000
     11       7.4123     -0.00000
     12       7.9929     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.9430      1.00000
      2      -6.6792      1.00000
      3      -4.5763      1.00000
      4      -1.7731      1.00000
      5       1.3783      1.00000
      6       3.3300     -0.00000
      7       4.5378     -0.00000
      8       5.3396     -0.00000
      9       6.4363     -0.00000
     10       6.7620     -0.00000
     11       7.4123     -0.00000
     12       7.9929     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.9430      1.00000
      2      -6.6792      1.00000
      3      -4.5763      1.00000
      4      -1.7731      1.00000
      5       1.3783      1.00000
      6       3.3300     -0.00000
      7       4.5378     -0.00000
      8       5.3396     -0.00000
      9       6.4363     -0.00000
     10       6.7620     -0.00000
     11       7.4123     -0.00000
     12       7.9929     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.9430      1.00000
      2      -6.6792      1.00000
      3      -4.5763      1.00000
      4      -1.7731      1.00000
      5       1.3783      1.00000
      6       3.3300     -0.00000
      7       4.5378     -0.00000
      8       5.3396     -0.00000
      9       6.4363     -0.00000
     10       6.7620     -0.00000
     11       7.4123     -0.00000
     12       7.9929     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.9430      1.00000
      2      -6.6792      1.00000
      3      -4.5763      1.00000
      4      -1.7731      1.00000
      5       1.3783      1.00000
      6       3.3300     -0.00000
      7       4.5378     -0.00000
      8       5.3396     -0.00000
      9       6.4363     -0.00000
     10       6.7620     -0.00000
     11       7.4123     -0.00000
     12       7.9929     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1162      1.00000
      2      -3.8499      1.00000
      3      -1.8029      1.00000
      4      -1.3665      1.00000
      5      -0.1633      1.00000
      6       1.2509      1.00000
      7       2.1857      1.00597
      8       4.2038     -0.00000
      9       4.7254     -0.00000
     10       5.9723     -0.00000
     11       7.0593     -0.00000
     12       7.7698     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1162      1.00000
      2      -3.8499      1.00000
      3      -1.8029      1.00000
      4      -1.3665      1.00000
      5      -0.1633      1.00000
      6       1.2509      1.00000
      7       2.1857      1.00597
      8       4.2038     -0.00000
      9       4.7254     -0.00000
     10       5.9723     -0.00000
     11       7.0593     -0.00000
     12       7.7698     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.1162      1.00000
      2      -3.8499      1.00000
      3      -1.8029      1.00000
      4      -1.3665      1.00000
      5      -0.1633      1.00000
      6       1.2509      1.00000
      7       2.1857      1.00597
      8       4.2038     -0.00000
      9       4.7254     -0.00000
     10       5.9723     -0.00000
     11       7.0593     -0.00000
     12       7.7698     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1162      1.00000
      2      -3.8499      1.00000
      3      -1.8029      1.00000
      4      -1.3665      1.00000
      5      -0.1633      1.00000
      6       1.2509      1.00000
      7       2.1857      1.00597
      8       4.2038     -0.00000
      9       4.7254     -0.00000
     10       5.9723     -0.00000
     11       7.0593     -0.00000
     12       7.7698     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1162      1.00000
      2      -3.8499      1.00000
      3      -1.8029      1.00000
      4      -1.3665      1.00000
      5      -0.1633      1.00000
      6       1.2509      1.00000
      7       2.1857      1.00597
      8       4.2038     -0.00000
      9       4.7254     -0.00000
     10       5.9723     -0.00000
     11       7.0593     -0.00000
     12       7.7698     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.1162      1.00000
      2      -3.8499      1.00000
      3      -1.8029      1.00000
      4      -1.3665      1.00000
      5      -0.1633      1.00000
      6       1.2509      1.00000
      7       2.1857      1.00597
      8       4.2038     -0.00000
      9       4.7254     -0.00000
     10       5.9723     -0.00000
     11       7.0593     -0.00000
     12       7.7698     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5935      1.00000
      2      -4.3200      1.00000
      3      -2.2368      1.00000
      4       0.3968      1.00000
      5       1.6880      1.00000
      6       2.0114      1.00012
      7       3.0777     -0.00202
      8       3.3336     -0.00000
      9       4.0927     -0.00000
     10       4.9152     -0.00000
     11       5.7505     -0.00000
     12       7.3456     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5935      1.00000
      2      -4.3200      1.00000
      3      -2.2368      1.00000
      4       0.3968      1.00000
      5       1.6880      1.00000
      6       2.0114      1.00012
      7       3.0777     -0.00202
      8       3.3336     -0.00000
      9       4.0927     -0.00000
     10       4.9152     -0.00000
     11       5.7505     -0.00000
     12       7.3456     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5935      1.00000
      2      -4.3200      1.00000
      3      -2.2368      1.00000
      4       0.3968      1.00000
      5       1.6880      1.00000
      6       2.0114      1.00012
      7       3.0777     -0.00202
      8       3.3336     -0.00000
      9       4.0928     -0.00000
     10       4.9152     -0.00000
     11       5.7505     -0.00000
     12       7.3456     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.3513      1.00000
      2      -2.2564      1.00000
      3      -1.1032      1.00000
      4      -1.0369      1.00000
      5       0.6331      1.00000
      6       1.3285      1.00000
      7       1.5066      1.00000
      8       2.4276      1.00757
      9       4.1934     -0.00000
     10       4.2923     -0.00000
     11       5.1316     -0.00000
     12       6.6957     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.3513      1.00000
      2      -2.2564      1.00000
      3      -1.1032      1.00000
      4      -1.0369      1.00000
      5       0.6331      1.00000
      6       1.3285      1.00000
      7       1.5066      1.00000
      8       2.4276      1.00757
      9       4.1934     -0.00000
     10       4.2923     -0.00000
     11       5.1316     -0.00000
     12       6.6957     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.3513      1.00000
      2      -2.2564      1.00000
      3      -1.1032      1.00000
      4      -1.0369      1.00000
      5       0.6331      1.00000
      6       1.3285      1.00000
      7       1.5066      1.00000
      8       2.4276      1.00757
      9       4.1934     -0.00000
     10       4.2923     -0.00000
     11       5.1316     -0.00000
     12       6.6957     -0.00000
 Fermi energy:         2.6021518798

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2218      1.00000
      2      -9.9678      1.00000
      3      -7.8686      1.00000
      4      -5.0817      1.00000
      5      -1.7700      1.00000
      6       2.3082      1.02792
      7       4.4920     -0.00000
      8       6.5178     -0.00000
      9       6.6952     -0.00000
     10      10.7581      0.00000
     11      10.9249      0.00000
     12      15.6871      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7542      1.00000
      2      -9.4993      1.00000
      3      -7.3992      1.00000
      4      -4.6062      1.00000
      5      -1.3076      1.00000
      6       2.7344      0.06261
      7       4.8824     -0.00000
      8       6.8988     -0.00000
      9       7.0651     -0.00000
     10      10.7656      0.00000
     11      11.2098      0.00000
     12      11.2686      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.7542      1.00000
      2      -9.4993      1.00000
      3      -7.3992      1.00000
      4      -4.6062      1.00000
      5      -1.3076      1.00000
      6       2.7344      0.06261
      7       4.8824     -0.00000
      8       6.8988     -0.00000
      9       7.0651     -0.00000
     10      10.7661      0.00000
     11      11.2093      0.00000
     12      11.2687      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.7542      1.00000
      2      -9.4993      1.00000
      3      -7.3992      1.00000
      4      -4.6062      1.00000
      5      -1.3076      1.00000
      6       2.7344      0.06261
      7       4.8823     -0.00000
      8       6.8988     -0.00000
      9       7.0651     -0.00000
     10      10.7646      0.00000
     11      11.1516      0.00000
     12      11.3277      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3498      1.00000
      2      -8.0912      1.00000
      3      -5.9886      1.00000
      4      -3.1820      1.00000
      5       0.0708      1.00000
      6       3.8870     -0.00000
      7       5.5017     -0.00000
      8       6.2349     -0.00000
      9       6.7808     -0.00000
     10       8.0738      0.00000
     11       8.2591      0.00000
     12       8.7035      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.3498      1.00000
      2      -8.0912      1.00000
      3      -5.9886      1.00000
      4      -3.1820      1.00000
      5       0.0708      1.00000
      6       3.8870     -0.00000
      7       5.5017     -0.00000
      8       6.2349     -0.00000
      9       6.7808     -0.00000
     10       8.0738      0.00000
     11       8.2591      0.00000
     12       8.7035      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.3498      1.00000
      2      -8.0912      1.00000
      3      -5.9886      1.00000
      4      -3.1820      1.00000
      5       0.0708      1.00000
      6       3.8870     -0.00000
      7       5.5017     -0.00000
      8       6.2349     -0.00000
      9       6.7808     -0.00000
     10       8.0738      0.00000
     11       8.2592      0.00000
     12       8.7035      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0003      1.00000
      2      -5.7360      1.00000
      3      -3.6376      1.00000
      4      -0.9043      1.00000
      5       0.5299      1.00000
      6       1.8508      1.00000
      7       2.6210      0.42051
      8       3.9449     -0.00000
      9       6.0568     -0.00000
     10       6.6028     -0.00000
     11       8.0366     -0.00000
     12       9.2283      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0003      1.00000
      2      -5.7360      1.00000
      3      -3.6376      1.00000
      4      -0.9043      1.00000
      5       0.5299      1.00000
      6       1.8508      1.00000
      7       2.6210      0.42045
      8       3.9449     -0.00000
      9       6.0568     -0.00000
     10       6.6028     -0.00000
     11       8.0366     -0.00000
     12       9.5951      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0003      1.00000
      2      -5.7360      1.00000
      3      -3.6376      1.00000
      4      -0.9043      1.00000
      5       0.5299      1.00000
      6       1.8508      1.00000
      7       2.6210      0.42050
      8       3.9449     -0.00000
      9       6.0568     -0.00000
     10       6.6028     -0.00000
     11       8.0367     -0.00000
     12       9.2281      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7343      1.00000
      2      -3.6498      1.00000
      3      -2.5149      1.00000
      4      -2.4102      1.00000
      5      -0.6772      1.00000
      6       0.1532      1.00000
      7       2.4030      1.02503
      8       2.8652     -0.03448
      9       5.3308     -0.00000
     10       5.8037     -0.00000
     11       8.5459      0.00000
     12       9.5003      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7343      1.00000
      2      -3.6498      1.00000
      3      -2.5149      1.00000
      4      -2.4102      1.00000
      5      -0.6772      1.00000
      6       0.1532      1.00000
      7       2.4030      1.02503
      8       2.8652     -0.03448
      9       5.3308     -0.00000
     10       5.8037     -0.00000
     11       8.5459      0.00000
     12       9.4417      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7343      1.00000
      2      -3.6498      1.00000
      3      -2.5149      1.00000
      4      -2.4102      1.00000
      5      -0.6772      1.00000
      6       0.1532      1.00000
      7       2.4030      1.02503
      8       2.8652     -0.03448
      9       5.3308     -0.00000
     10       5.8037     -0.00000
     11       8.5459      0.00000
     12       9.4174      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8184      1.00000
      2      -8.5610      1.00000
      3      -6.4592      1.00000
      4      -3.6560      1.00000
      5      -0.3850      1.00000
      6       3.5484     -0.00000
      7       5.6344     -0.00000
      8       7.5654     -0.00000
      9       7.6207     -0.00000
     10       8.7405      0.00000
     11       8.7947      0.00000
     12       9.5409      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8184      1.00000
      2      -8.5610      1.00000
      3      -6.4592      1.00000
      4      -3.6560      1.00000
      5      -0.3850      1.00000
      6       3.5484     -0.00000
      7       5.6344     -0.00000
      8       7.5654     -0.00000
      9       7.6207     -0.00000
     10       8.7405      0.00000
     11       8.7947      0.00000
     12       9.5409      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8184      1.00000
      2      -8.5610      1.00000
      3      -6.4592      1.00000
      4      -3.6560      1.00000
      5      -0.3850      1.00000
      6       3.5484     -0.00000
      7       5.6344     -0.00000
      8       7.5654     -0.00000
      9       7.6207     -0.00000
     10       8.7405      0.00000
     11       8.7947      0.00000
     12       9.5409      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.9431      1.00000
      2      -6.6793      1.00000
      3      -4.5763      1.00000
      4      -1.7732      1.00000
      5       1.3782      1.00000
      6       3.3300     -0.00000
      7       4.5377     -0.00000
      8       5.3395     -0.00000
      9       6.4363     -0.00000
     10       6.7619     -0.00000
     11       7.4122     -0.00000
     12       7.9929     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.9431      1.00000
      2      -6.6793      1.00000
      3      -4.5763      1.00000
      4      -1.7732      1.00000
      5       1.3782      1.00000
      6       3.3300     -0.00000
      7       4.5377     -0.00000
      8       5.3395     -0.00000
      9       6.4363     -0.00000
     10       6.7619     -0.00000
     11       7.4122     -0.00000
     12       7.9929     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.9431      1.00000
      2      -6.6793      1.00000
      3      -4.5763      1.00000
      4      -1.7732      1.00000
      5       1.3782      1.00000
      6       3.3300     -0.00000
      7       4.5377     -0.00000
      8       5.3395     -0.00000
      9       6.4363     -0.00000
     10       6.7619     -0.00000
     11       7.4122     -0.00000
     12       7.9928     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.9431      1.00000
      2      -6.6793      1.00000
      3      -4.5763      1.00000
      4      -1.7732      1.00000
      5       1.3782      1.00000
      6       3.3300     -0.00000
      7       4.5377     -0.00000
      8       5.3395     -0.00000
      9       6.4363     -0.00000
     10       6.7619     -0.00000
     11       7.4122     -0.00000
     12       7.9928     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.9431      1.00000
      2      -6.6793      1.00000
      3      -4.5763      1.00000
      4      -1.7732      1.00000
      5       1.3782      1.00000
      6       3.3300     -0.00000
      7       4.5377     -0.00000
      8       5.3395     -0.00000
      9       6.4363     -0.00000
     10       6.7619     -0.00000
     11       7.4122     -0.00000
     12       7.9929     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.9431      1.00000
      2      -6.6793      1.00000
      3      -4.5763      1.00000
      4      -1.7732      1.00000
      5       1.3782      1.00000
      6       3.3300     -0.00000
      7       4.5377     -0.00000
      8       5.3395     -0.00000
      9       6.4363     -0.00000
     10       6.7619     -0.00000
     11       7.4122     -0.00000
     12       7.9928     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1162      1.00000
      2      -3.8499      1.00000
      3      -1.8029      1.00000
      4      -1.3666      1.00000
      5      -0.1633      1.00000
      6       1.2508      1.00000
      7       2.1856      1.00596
      8       4.2037     -0.00000
      9       4.7253     -0.00000
     10       5.9722     -0.00000
     11       7.0592     -0.00000
     12       7.7698     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1162      1.00000
      2      -3.8499      1.00000
      3      -1.8029      1.00000
      4      -1.3666      1.00000
      5      -0.1633      1.00000
      6       1.2508      1.00000
      7       2.1856      1.00596
      8       4.2037     -0.00000
      9       4.7253     -0.00000
     10       5.9722     -0.00000
     11       7.0592     -0.00000
     12       7.7698     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.1162      1.00000
      2      -3.8499      1.00000
      3      -1.8029      1.00000
      4      -1.3666      1.00000
      5      -0.1633      1.00000
      6       1.2508      1.00000
      7       2.1856      1.00596
      8       4.2037     -0.00000
      9       4.7253     -0.00000
     10       5.9722     -0.00000
     11       7.0592     -0.00000
     12       7.7698     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1162      1.00000
      2      -3.8499      1.00000
      3      -1.8029      1.00000
      4      -1.3666      1.00000
      5      -0.1633      1.00000
      6       1.2508      1.00000
      7       2.1856      1.00596
      8       4.2037     -0.00000
      9       4.7253     -0.00000
     10       5.9722     -0.00000
     11       7.0592     -0.00000
     12       7.7698     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1162      1.00000
      2      -3.8499      1.00000
      3      -1.8029      1.00000
      4      -1.3666      1.00000
      5      -0.1633      1.00000
      6       1.2508      1.00000
      7       2.1856      1.00596
      8       4.2037     -0.00000
      9       4.7253     -0.00000
     10       5.9722     -0.00000
     11       7.0592     -0.00000
     12       7.7698     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.1162      1.00000
      2      -3.8499      1.00000
      3      -1.8029      1.00000
      4      -1.3666      1.00000
      5      -0.1633      1.00000
      6       1.2508      1.00000
      7       2.1856      1.00596
      8       4.2037     -0.00000
      9       4.7253     -0.00000
     10       5.9722     -0.00000
     11       7.0592     -0.00000
     12       7.7698     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5936      1.00000
      2      -4.3200      1.00000
      3      -2.2368      1.00000
      4       0.3967      1.00000
      5       1.6879      1.00000
      6       2.0114      1.00012
      7       3.0776     -0.00202
      8       3.3335     -0.00000
      9       4.0926     -0.00000
     10       4.9152     -0.00000
     11       5.7505     -0.00000
     12       7.3455     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5936      1.00000
      2      -4.3200      1.00000
      3      -2.2368      1.00000
      4       0.3967      1.00000
      5       1.6879      1.00000
      6       2.0114      1.00012
      7       3.0776     -0.00202
      8       3.3335     -0.00000
      9       4.0926     -0.00000
     10       4.9152     -0.00000
     11       5.7505     -0.00000
     12       7.3455     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5936      1.00000
      2      -4.3200      1.00000
      3      -2.2368      1.00000
      4       0.3967      1.00000
      5       1.6879      1.00000
      6       2.0114      1.00012
      7       3.0776     -0.00202
      8       3.3335     -0.00000
      9       4.0926     -0.00000
     10       4.9152     -0.00000
     11       5.7505     -0.00000
     12       7.3455     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.3513      1.00000
      2      -2.2565      1.00000
      3      -1.1032      1.00000
      4      -1.0369      1.00000
      5       0.6331      1.00000
      6       1.3284      1.00000
      7       1.5066      1.00000
      8       2.4276      1.00760
      9       4.1934     -0.00000
     10       4.2922     -0.00000
     11       5.1315     -0.00000
     12       6.6956     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.3513      1.00000
      2      -2.2565      1.00000
      3      -1.1032      1.00000
      4      -1.0369      1.00000
      5       0.6331      1.00000
      6       1.3284      1.00000
      7       1.5066      1.00000
      8       2.4276      1.00760
      9       4.1934     -0.00000
     10       4.2922     -0.00000
     11       5.1315     -0.00000
     12       6.6956     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.3513      1.00000
      2      -2.2565      1.00000
      3      -1.1032      1.00000
      4      -1.0369      1.00000
      5       0.6331      1.00000
      6       1.3284      1.00000
      7       1.5066      1.00000
      8       2.4276      1.00760
      9       4.1934     -0.00000
     10       4.2922     -0.00000
     11       5.1315     -0.00000
     12       6.6956     -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
  8.081  13.796  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.796  23.545  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.473  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.011  -0.000   5.473  -0.000  -0.000  15.784  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.081  13.796   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.796  23.545   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.473  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.011  -0.000   5.473  -0.000  -0.000  15.784  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
118.221 -63.131  -0.000  -0.380  -0.000   0.000   0.022   0.000
-63.131  33.712   0.000   0.193   0.000  -0.000  -0.010  -0.000
 -0.000   0.000   2.123   0.000  -0.000  -0.329  -0.000   0.000
 -0.380   0.193   0.000   1.618   0.000  -0.000  -0.249  -0.000
 -0.000   0.000  -0.000   0.000   2.123   0.000  -0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
  0.022  -0.010  -0.000  -0.249  -0.000   0.000   0.038   0.000
  0.000  -0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.5013: real time     29.6046
    FORNL :  cpu time      0.1815: real time      0.1830
    FORCOR:  cpu time      1.2000: real time      1.2026
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.208E-05 -.512E-06 0.156E+03   0.418E-13 0.242E-13 -.155E+03   0.362E-05 0.104E-05 -.922E+00
   -.318E-06 -.177E-05 0.525E+02   -.128E-12 -.808E-13 -.519E+02   -.210E-06 0.115E-05 -.167E+00
   -.824E-06 -.970E-06 -.525E+02   0.130E-12 0.805E-13 0.519E+02   0.152E-05 0.151E-05 0.167E+00
   0.696E-06 0.467E-05 -.156E+03   -.397E-13 -.246E-13 0.155E+03   -.163E-05 -.514E-05 0.922E+00
 -----------------------------------------------------------------------------------------------
   -.210E-05 0.184E-05 0.128E-03   0.416E-14 -.674E-15 -.284E-13   0.331E-05 -.145E-05 -.381E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000002      0.000001      0.007226
      1.42873      0.82488      2.33311        -0.000000     -0.000000      0.417567
      2.85746      1.64976      4.66621         0.000000      0.000000     -0.417874
      0.00000      0.00000      6.99932        -0.000002     -0.000001     -0.006919
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.000090


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.95874227 eV

  energy  without entropy=      -10.95801624  energy(sigma->0) =      -10.95850026
 


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


    POTLOK:  cpu time      1.2005: real time      1.2034


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.168E-01   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      0.6711: real time      0.7601
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0172: real time      0.0172
    POTLOK:  cpu time      1.1987: real time      1.2015
    EDDIAG:  cpu time     40.3383: real time     40.4943
    CHARGE:  cpu time      0.0743: real time      0.0747
 writing wavefunctions
     LOOP+:  cpu time   1943.8856: real time   1951.2741


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


    POTLOK:  cpu time      0.4090: real time      0.4103
    SETDIJ:  cpu time      0.7939: real time      0.7955
    TRIAL :  cpu time     40.2212: real time     40.3741
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.5025: real time     41.6592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6723710E-02  (-0.1094951E-01)
 number of electron      12.0000000 magnetization      -0.0001017
 augmentation part       -0.0019908 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.76590169
  -Hartree energ DENC   =      -512.10448383
  -exchange      EXHF   =        26.57330468
  -V(xc)+E(xc)   XCENC  =       -66.87596461
  PAW double counting   =     81943.94637833   -81863.18544246
  entropy T*S    EENTRO =        -0.00283652
  eigenvalues    EBANDS =       -33.97849537
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95201459 eV

  energy without entropy =      -10.94917808  energy(sigma->0) =      -10.95106909
  exchange ACFDT corr.  =        -0.00471638  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4091: real time      0.4102
    SETDIJ:  cpu time      0.7953: real time      0.7967
    TRIAL :  cpu time     40.3491: real time     40.5035
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.6298: real time     41.7871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8773656E-02  (-0.7918468E-02)
 number of electron      12.0000000 magnetization      -0.0000976
 augmentation part       -0.0019436 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.76590169
  -Hartree energ DENC   =      -512.51634323
  -exchange      EXHF   =        26.57350683
  -V(xc)+E(xc)   XCENC  =       -66.87622301
  PAW double counting   =     81947.24099925   -81866.47998632
  entropy T*S    EENTRO =        -0.00305651
  eigenvalues    EBANDS =       -33.57524010
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96078825 eV

  energy without entropy =      -10.95773174  energy(sigma->0) =      -10.95976941
  exchange ACFDT corr.  =        -0.00483958  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4083: real time      0.4094
    SETDIJ:  cpu time      0.7938: real time      0.7953
    TRIAL :  cpu time     40.2793: real time     40.4339
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0755
    --------------------------------------------
      LOOP:  cpu time     41.5581: real time     41.7156

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5612665E-02  (-0.3450599E-02)
 number of electron      12.0000000 magnetization      -0.0000935
 augmentation part       -0.0019092 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.76590169
  -Hartree energ DENC   =      -512.70510154
  -exchange      EXHF   =        26.57317633
  -V(xc)+E(xc)   XCENC  =       -66.87668253
  PAW double counting   =     81951.53512523   -81870.77405004
  entropy T*S    EENTRO =        -0.00319502
  eigenvalues    EBANDS =       -33.39114670
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96640092 eV

  energy without entropy =      -10.96320589  energy(sigma->0) =      -10.96533591
  exchange ACFDT corr.  =        -0.00498976  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4065: real time      0.4076
    SETDIJ:  cpu time      0.7940: real time      0.7955
    TRIAL :  cpu time     40.3031: real time     40.4579
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0753: real time      0.0757
    --------------------------------------------
      LOOP:  cpu time     41.5803: real time     41.7381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2390798E-02  (-0.1673391E-02)
 number of electron      12.0000000 magnetization      -0.0000896
 augmentation part       -0.0018838 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.76590169
  -Hartree energ DENC   =      -512.52255626
  -exchange      EXHF   =        26.57274499
  -V(xc)+E(xc)   XCENC  =       -66.87707694
  PAW double counting   =     81956.51362300   -81875.75255274
  entropy T*S    EENTRO =        -0.00320901
  eigenvalues    EBANDS =       -33.57511358
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96879171 eV

  energy without entropy =      -10.96558270  energy(sigma->0) =      -10.96772204
  exchange ACFDT corr.  =        -0.00508705  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4088: real time      0.4101
    SETDIJ:  cpu time      0.7933: real time      0.7947
    TRIAL :  cpu time     40.2263: real time     40.3804
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     41.5048: real time     41.6619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1187349E-02  (-0.9151913E-03)
 number of electron      12.0000000 magnetization      -0.0000862
 augmentation part       -0.0018647 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.76590169
  -Hartree energ DENC   =      -512.25953884
  -exchange      EXHF   =        26.57305979
  -V(xc)+E(xc)   XCENC  =       -66.87710877
  PAW double counting   =     81965.84586137   -81885.08485353
  entropy T*S    EENTRO =        -0.00312229
  eigenvalues    EBANDS =       -33.83952492
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96997906 eV

  energy without entropy =      -10.96685677  energy(sigma->0) =      -10.96893830
  exchange ACFDT corr.  =        -0.00508861  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7931: real time      0.7946
    TRIAL :  cpu time     40.3207: real time     40.4772
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.5992: real time     41.7587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6748344E-03  (-0.5574978E-03)
 number of electron      12.0000000 magnetization      -0.0000833
 augmentation part       -0.0018503 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.76590169
  -Hartree energ DENC   =      -512.17881206
  -exchange      EXHF   =        26.57441072
  -V(xc)+E(xc)   XCENC  =       -66.87671121
  PAW double counting   =     81980.44277869   -81899.68186433
  entropy T*S    EENTRO =        -0.00299789
  eigenvalues    EBANDS =       -33.92266826
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97065390 eV

  energy without entropy =      -10.96765601  energy(sigma->0) =      -10.96965460
  exchange ACFDT corr.  =        -0.00500566  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4089: real time      0.4101
    SETDIJ:  cpu time      0.7931: real time      0.7947
    TRIAL :  cpu time     40.2820: real time     40.4344
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.5604: real time     41.7159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4215857E-03  (-0.3216622E-03)
 number of electron      12.0000000 magnetization      -0.0000810
 augmentation part       -0.0018369 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.76590169
  -Hartree energ DENC   =      -512.28890771
  -exchange      EXHF   =        26.57623548
  -V(xc)+E(xc)   XCENC  =       -66.87610660
  PAW double counting   =     81999.10839607   -81918.34753221
  entropy T*S    EENTRO =        -0.00289464
  eigenvalues    EBANDS =       -33.81549747
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97107548 eV

  energy without entropy =      -10.96818084  energy(sigma->0) =      -10.97011060
  exchange ACFDT corr.  =        -0.00488879  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4091: real time      0.4102
    SETDIJ:  cpu time      0.7929: real time      0.7944
    TRIAL :  cpu time     40.2731: real time     40.4260
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.5514: real time     41.7073

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2384934E-03  (-0.1709797E-03)
 number of electron      12.0000000 magnetization      -0.0000792
 augmentation part       -0.0018210 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.76590169
  -Hartree energ DENC   =      -512.44408539
  -exchange      EXHF   =        26.57762057
  -V(xc)+E(xc)   XCENC  =       -66.87563619
  PAW double counting   =     82020.61898597   -81939.85811584
  entropy T*S    EENTRO =        -0.00283886
  eigenvalues    EBANDS =       -33.66252329
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97131398 eV

  energy without entropy =      -10.96847511  energy(sigma->0) =      -10.97036769
  exchange ACFDT corr.  =        -0.00478922  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4089: real time      0.4101
    SETDIJ:  cpu time      0.7962: real time      0.7976
    TRIAL :  cpu time     40.4184: real time     40.5721
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0753: real time      0.0757
    --------------------------------------------
      LOOP:  cpu time     41.7002: real time     41.8570

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1312240E-03  (-0.1094984E-03)
 number of electron      12.0000000 magnetization      -0.0000777
 augmentation part       -0.0018025 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.76590169
  -Hartree energ DENC   =      -512.52237478
  -exchange      EXHF   =        26.57805312
  -V(xc)+E(xc)   XCENC  =       -66.87548199
  PAW double counting   =     82044.27020822   -81963.50934317
  entropy T*S    EENTRO =        -0.00282401
  eigenvalues    EBANDS =       -33.58500258
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97144520 eV

  energy without entropy =      -10.96862119  energy(sigma->0) =      -10.97050386
  exchange ACFDT corr.  =        -0.00473099  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7929: real time      0.7944
    TRIAL :  cpu time     40.2397: real time     40.3967
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     41.5179: real time     41.6779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8849446E-04  (-0.7008923E-04)
 number of electron      12.0000000 magnetization      -0.0000764
 augmentation part       -0.0017838 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.76590169
  -Hartree energ DENC   =      -512.50283976
  -exchange      EXHF   =        26.57769257
  -V(xc)+E(xc)   XCENC  =       -66.87558991
  PAW double counting   =     82068.49181733   -81987.73087614
  entropy T*S    EENTRO =        -0.00282779
  eigenvalues    EBANDS =       -33.60424861
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97153369 eV

  energy without entropy =      -10.96870590  energy(sigma->0) =      -10.97059110
  exchange ACFDT corr.  =        -0.00470893  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4090: real time      0.4101
    SETDIJ:  cpu time      0.7961: real time      0.7975
    TRIAL :  cpu time     40.3248: real time     40.4775
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.6062: real time     41.7619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5448439E-04  (-0.3523207E-04)
 number of electron      12.0000000 magnetization      -0.0000751
 augmentation part       -0.0017677 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.76590169
  -Hartree energ DENC   =      -512.44399740
  -exchange      EXHF   =        26.57711796
  -V(xc)+E(xc)   XCENC  =       -66.87576902
  PAW double counting   =     82091.80606548   -82011.04503369
  entropy T*S    EENTRO =        -0.00283103
  eigenvalues    EBANDS =       -33.66247855
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97158818 eV

  energy without entropy =      -10.96875715  energy(sigma->0) =      -10.97064450
  exchange ACFDT corr.  =        -0.00470346  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4088: real time      0.4099
    SETDIJ:  cpu time      0.7928: real time      0.7948
    TRIAL :  cpu time     40.3039: real time     40.4625
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.5818: real time     41.7439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2691350E-04  (-0.1788440E-04)
 number of electron      12.0000000 magnetization      -0.0000739
 augmentation part       -0.0017558 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.76590169
  -Hartree energ DENC   =      -512.40838602
  -exchange      EXHF   =        26.57680760
  -V(xc)+E(xc)   XCENC  =       -66.87586520
  PAW double counting   =     82113.07958062   -82032.31855456
  entropy T*S    EENTRO =        -0.00282674
  eigenvalues    EBANDS =       -33.69770136
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97161509 eV

  energy without entropy =      -10.96878836  energy(sigma->0) =      -10.97067285
  exchange ACFDT corr.  =        -0.00469766  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4101
    SETDIJ:  cpu time      0.7937: real time      0.7952
    TRIAL :  cpu time     40.4693: real time     40.6261
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     41.7484: real time     41.9083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1409619E-04  (-0.9741649E-05)
 number of electron      12.0000000 magnetization      -0.0000726
 augmentation part       -0.0017473 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.76590169
  -Hartree energ DENC   =      -512.41108059
  -exchange      EXHF   =        26.57684655
  -V(xc)+E(xc)   XCENC  =       -66.87585206
  PAW double counting   =     82131.20381094   -82050.44281776
  entropy T*S    EENTRO =        -0.00281736
  eigenvalues    EBANDS =       -33.69504438
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97162919 eV

  energy without entropy =      -10.96881182  energy(sigma->0) =      -10.97069007
  exchange ACFDT corr.  =        -0.00468566  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7935: real time      0.7950
    TRIAL :  cpu time     40.3706: real time     40.5263
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.1409: real time     40.2939
    CHARGE:  cpu time      0.0750: real time      0.0754
    --------------------------------------------
      LOOP:  cpu time     81.7908: real time     82.1026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7536072E-05  (-0.4777031E-05)
 number of electron      12.0000000 magnetization      -0.0000713
 augmentation part       -0.0017413 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.76590169
  -Hartree energ DENC   =      -512.43046408
  -exchange      EXHF   =        26.57723158
  -V(xc)+E(xc)   XCENC  =       -66.87578792
  PAW double counting   =     82146.10285967   -82065.34190865
  entropy T*S    EENTRO =        -0.00280756
  eigenvalues    EBANDS =       -33.67590291
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97163672 eV

  energy without entropy =      -10.96882917  energy(sigma->0) =      -10.97070087
  exchange ACFDT corr.  =        -0.00467000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0149


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2997       2 -70.2846       3 -70.2845       4 -70.2997
 
 
 
 E-fermi :   2.6193     XC(G=0):  -4.7737     alpha+bet : -8.1680

 Fermi energy:         2.6193336172

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2577      1.00000
      2      -9.9129      1.00000
      3      -7.9155      1.00000
      4      -5.0795      1.00000
      5      -1.7807      1.00000
      6       2.3260      1.02865
      7       4.4861     -0.00000
      8       6.5293     -0.00000
      9       6.6809     -0.00000
     10      10.7483      0.00000
     11      10.9329      0.00000
     12      15.6432      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7901      1.00000
      2      -9.4440      1.00000
      3      -7.4462      1.00000
      4      -4.6041      1.00000
      5      -1.3189      1.00000
      6       2.7514      0.05836
      7       4.8766     -0.00000
      8       6.9095     -0.00000
      9       7.0517     -0.00000
     10      10.7361      0.00000
     11      11.1422      0.00000
     12      11.3437      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.7901      1.00000
      2      -9.4440      1.00000
      3      -7.4462      1.00000
      4      -4.6041      1.00000
      5      -1.3189      1.00000
      6       2.7514      0.05836
      7       4.8766     -0.00000
      8       6.9095     -0.00000
      9       7.0517     -0.00000
     10      10.7361      0.00000
     11      11.1428      0.00000
     12      11.3437      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.7901      1.00000
      2      -9.4440      1.00000
      3      -7.4462      1.00000
      4      -4.6041      1.00000
      5      -1.3189      1.00000
      6       2.7514      0.05836
      7       4.8766     -0.00000
      8       6.9095     -0.00000
      9       7.0517     -0.00000
     10      10.7361      0.00000
     11      11.1422      0.00000
     12      11.3437      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3858      1.00000
      2      -8.0350      1.00000
      3      -6.0359      1.00000
      4      -3.1801      1.00000
      5       0.0586      1.00000
      6       3.8964     -0.00000
      7       5.4862     -0.00000
      8       6.2170     -0.00000
      9       6.8371     -0.00000
     10       8.0766     -0.00000
     11       8.2402      0.00000
     12       8.6730      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.3858      1.00000
      2      -8.0350      1.00000
      3      -6.0359      1.00000
      4      -3.1801      1.00000
      5       0.0586      1.00000
      6       3.8964     -0.00000
      7       5.4862     -0.00000
      8       6.2170     -0.00000
      9       6.8371     -0.00000
     10       8.0766     -0.00000
     11       8.2402      0.00000
     12       8.6730      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.3858      1.00000
      2      -8.0350      1.00000
      3      -6.0359      1.00000
      4      -3.1801      1.00000
      5       0.0586      1.00000
      6       3.8964     -0.00000
      7       5.4862     -0.00000
      8       6.2170     -0.00000
      9       6.8371     -0.00000
     10       8.0766     -0.00000
     11       8.2402      0.00000
     12       8.6730      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0365      1.00000
      2      -5.6779      1.00000
      3      -3.6846      1.00000
      4      -0.9030      1.00000
      5       0.5003      1.00000
      6       1.8907      1.00000
      7       2.6241      0.47796
      8       3.8965     -0.00000
      9       6.0711     -0.00000
     10       6.6090     -0.00000
     11       8.0295     -0.00000
     12       9.4796      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0365      1.00000
      2      -5.6779      1.00000
      3      -3.6846      1.00000
      4      -0.9030      1.00000
      5       0.5003      1.00000
      6       1.8907      1.00000
      7       2.6241      0.47796
      8       3.8965     -0.00000
      9       6.0711     -0.00000
     10       6.6090     -0.00000
     11       8.0295     -0.00000
     12       9.2718      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0365      1.00000
      2      -5.6779      1.00000
      3      -3.6846      1.00000
      4      -0.9030      1.00000
      5       0.5003      1.00000
      6       1.8907      1.00000
      7       2.6241      0.47795
      8       3.8965     -0.00000
      9       6.0711     -0.00000
     10       6.6090     -0.00000
     11       8.0295     -0.00000
     12       9.3039      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7604      1.00000
      2      -3.6977      1.00000
      3      -2.4507      1.00000
      4      -2.3569      1.00000
      5      -0.7181      1.00000
      6       0.1038      1.00000
      7       2.4090      1.02988
      8       2.8651     -0.03546
      9       5.3215     -0.00000
     10       5.7949     -0.00000
     11       8.5558      0.00000
     12       9.1312      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7604      1.00000
      2      -3.6977      1.00000
      3      -2.4507      1.00000
      4      -2.3569      1.00000
      5      -0.7181      1.00000
      6       0.1038      1.00000
      7       2.4090      1.02988
      8       2.8651     -0.03546
      9       5.3215     -0.00000
     10       5.7949     -0.00000
     11       8.5558      0.00000
     12       9.2262      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7604      1.00000
      2      -3.6977      1.00000
      3      -2.4507      1.00000
      4      -2.3569      1.00000
      5      -0.7181      1.00000
      6       0.1038      1.00000
      7       2.4090      1.02988
      8       2.8651     -0.03546
      9       5.3215     -0.00000
     10       5.7949     -0.00000
     11       8.5558      0.00000
     12       9.4747      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8543      1.00000
      2      -8.5051      1.00000
      3      -6.5064      1.00000
      4      -3.6540      1.00000
      5      -0.3968      1.00000
      6       3.5631     -0.00000
      7       5.6295     -0.00000
      8       7.5640     -0.00000
      9       7.6134     -0.00000
     10       8.7146      0.00000
     11       8.7547      0.00000
     12       9.5922      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8543      1.00000
      2      -8.5051      1.00000
      3      -6.5064      1.00000
      4      -3.6540      1.00000
      5      -0.3968      1.00000
      6       3.5631     -0.00000
      7       5.6295     -0.00000
      8       7.5640     -0.00000
      9       7.6134     -0.00000
     10       8.7146      0.00000
     11       8.7547      0.00000
     12       9.5922      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8543      1.00000
      2      -8.5051      1.00000
      3      -6.5064      1.00000
      4      -3.6540      1.00000
      5      -0.3968      1.00000
      6       3.5631     -0.00000
      7       5.6295     -0.00000
      8       7.5640     -0.00000
      9       7.6134     -0.00000
     10       8.7146      0.00000
     11       8.7547      0.00000
     12       9.5922      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.9792      1.00000
      2      -6.6218      1.00000
      3      -4.6235      1.00000
      4      -1.7708      1.00000
      5       1.3664      1.00000
      6       3.2949     -0.00001
      7       4.5932     -0.00000
      8       5.3501     -0.00000
      9       6.3956     -0.00000
     10       6.7466     -0.00000
     11       7.3992     -0.00000
     12       8.0397     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.9792      1.00000
      2      -6.6218      1.00000
      3      -4.6235      1.00000
      4      -1.7708      1.00000
      5       1.3664      1.00000
      6       3.2949     -0.00001
      7       4.5932     -0.00000
      8       5.3501     -0.00000
      9       6.3956     -0.00000
     10       6.7466     -0.00000
     11       7.3992     -0.00000
     12       8.0397     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.9792      1.00000
      2      -6.6218      1.00000
      3      -4.6235      1.00000
      4      -1.7708      1.00000
      5       1.3664      1.00000
      6       3.2949     -0.00001
      7       4.5932     -0.00000
      8       5.3501     -0.00000
      9       6.3956     -0.00000
     10       6.7466     -0.00000
     11       7.3992     -0.00000
     12       8.0397     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.9792      1.00000
      2      -6.6218      1.00000
      3      -4.6235      1.00000
      4      -1.7708      1.00000
      5       1.3664      1.00000
      6       3.2949     -0.00001
      7       4.5932     -0.00000
      8       5.3501     -0.00000
      9       6.3956     -0.00000
     10       6.7466     -0.00000
     11       7.3992     -0.00000
     12       8.0397     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.9792      1.00000
      2      -6.6218      1.00000
      3      -4.6235      1.00000
      4      -1.7708      1.00000
      5       1.3664      1.00000
      6       3.2949     -0.00001
      7       4.5932     -0.00000
      8       5.3501     -0.00000
      9       6.3956     -0.00000
     10       6.7466     -0.00000
     11       7.3992     -0.00000
     12       8.0397     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.9792      1.00000
      2      -6.6218      1.00000
      3      -4.6235      1.00000
      4      -1.7708      1.00000
      5       1.3664      1.00000
      6       3.2949     -0.00001
      7       4.5932     -0.00000
      8       5.3501     -0.00000
      9       6.3956     -0.00000
     10       6.7466     -0.00000
     11       7.3992     -0.00000
     12       8.0397     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1527      1.00000
      2      -3.7900      1.00000
      3      -1.8461      1.00000
      4      -1.4044      1.00000
      5      -0.1083      1.00000
      6       1.2497      1.00000
      7       2.1498      1.00222
      8       4.1863     -0.00000
      9       4.7311     -0.00000
     10       5.9456     -0.00000
     11       7.0968     -0.00000
     12       7.7886     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1527      1.00000
      2      -3.7900      1.00000
      3      -1.8461      1.00000
      4      -1.4044      1.00000
      5      -0.1083      1.00000
      6       1.2497      1.00000
      7       2.1498      1.00222
      8       4.1863     -0.00000
      9       4.7311     -0.00000
     10       5.9456     -0.00000
     11       7.0968     -0.00000
     12       7.7886     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.1527      1.00000
      2      -3.7900      1.00000
      3      -1.8461      1.00000
      4      -1.4044      1.00000
      5      -0.1083      1.00000
      6       1.2497      1.00000
      7       2.1498      1.00222
      8       4.1863     -0.00000
      9       4.7311     -0.00000
     10       5.9456     -0.00000
     11       7.0968     -0.00000
     12       7.7886     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1527      1.00000
      2      -3.7900      1.00000
      3      -1.8461      1.00000
      4      -1.4044      1.00000
      5      -0.1083      1.00000
      6       1.2497      1.00000
      7       2.1498      1.00222
      8       4.1863     -0.00000
      9       4.7311     -0.00000
     10       5.9456     -0.00000
     11       7.0968     -0.00000
     12       7.7886     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1527      1.00000
      2      -3.7900      1.00000
      3      -1.8461      1.00000
      4      -1.4044      1.00000
      5      -0.1083      1.00000
      6       1.2497      1.00000
      7       2.1498      1.00222
      8       4.1863     -0.00000
      9       4.7311     -0.00000
     10       5.9456     -0.00000
     11       7.0968     -0.00000
     12       7.7886     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.1527      1.00000
      2      -3.7900      1.00000
      3      -1.8461      1.00000
      4      -1.4044      1.00000
      5      -0.1083      1.00000
      6       1.2497      1.00000
      7       2.1498      1.00222
      8       4.1863     -0.00000
      9       4.7311     -0.00000
     10       5.9456     -0.00000
     11       7.0968     -0.00000
     12       7.7886     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6300      1.00000
      2      -4.2600      1.00000
      3      -2.2825      1.00000
      4       0.3989      1.00000
      5       1.6622      1.00000
      6       1.9739      1.00002
      7       3.1242     -0.00104
      8       3.3875     -0.00000
      9       4.0916     -0.00000
     10       4.8775     -0.00000
     11       5.7017     -0.00000
     12       7.3652     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6300      1.00000
      2      -4.2600      1.00000
      3      -2.2825      1.00000
      4       0.3989      1.00000
      5       1.6622      1.00000
      6       1.9739      1.00002
      7       3.1242     -0.00104
      8       3.3875     -0.00000
      9       4.0916     -0.00000
     10       4.8775     -0.00000
     11       5.7017     -0.00000
     12       7.3652     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6300      1.00000
      2      -4.2600      1.00000
      3      -2.2825      1.00000
      4       0.3989      1.00000
      5       1.6622      1.00000
      6       1.9739      1.00002
      7       3.1242     -0.00104
      8       3.3875     -0.00000
      9       4.0916     -0.00000
     10       4.8775     -0.00000
     11       5.7017     -0.00000
     12       7.3652     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.3779      1.00000
      2      -2.3047      1.00000
      3      -1.0356      1.00000
      4      -0.9817      1.00000
      5       0.5966      1.00000
      6       1.2970      1.00000
      7       1.4536      1.00000
      8       2.4811      0.95791
      9       4.1895     -0.00000
     10       4.3005     -0.00000
     11       5.0988     -0.00000
     12       6.6822     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.3779      1.00000
      2      -2.3047      1.00000
      3      -1.0356      1.00000
      4      -0.9817      1.00000
      5       0.5966      1.00000
      6       1.2970      1.00000
      7       1.4536      1.00000
      8       2.4811      0.95792
      9       4.1895     -0.00000
     10       4.3005     -0.00000
     11       5.0988     -0.00000
     12       6.6822     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.3779      1.00000
      2      -2.3047      1.00000
      3      -1.0356      1.00000
      4      -0.9817      1.00000
      5       0.5966      1.00000
      6       1.2970      1.00000
      7       1.4536      1.00000
      8       2.4811      0.95792
      9       4.1895     -0.00000
     10       4.3005     -0.00000
     11       5.0988     -0.00000
     12       6.6822     -0.00000
 Fermi energy:         2.6193336172

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2577      1.00000
      2      -9.9129      1.00000
      3      -7.9155      1.00000
      4      -5.0795      1.00000
      5      -1.7808      1.00000
      6       2.3259      1.02861
      7       4.4860     -0.00000
      8       6.5293     -0.00000
      9       6.6808     -0.00000
     10      10.7483      0.00000
     11      10.9329      0.00000
     12      15.6653      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7901      1.00000
      2      -9.4441      1.00000
      3      -7.4462      1.00000
      4      -4.6041      1.00000
      5      -1.3190      1.00000
      6       2.7513      0.05869
      7       4.8766     -0.00000
      8       6.9094     -0.00000
      9       7.0516     -0.00000
     10      10.7361      0.00000
     11      11.1422      0.00000
     12      11.3437      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.7901      1.00000
      2      -9.4441      1.00000
      3      -7.4462      1.00000
      4      -4.6041      1.00000
      5      -1.3190      1.00000
      6       2.7513      0.05869
      7       4.8766     -0.00000
      8       6.9094     -0.00000
      9       7.0516     -0.00000
     10      10.7361      0.00000
     11      11.1422      0.00000
     12      11.3437      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.7901      1.00000
      2      -9.4441      1.00000
      3      -7.4462      1.00000
      4      -4.6041      1.00000
      5      -1.3190      1.00000
      6       2.7513      0.05869
      7       4.8766     -0.00000
      8       6.9094     -0.00000
      9       7.0516     -0.00000
     10      10.7361      0.00000
     11      11.1422      0.00000
     12      11.3437      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3858      1.00000
      2      -8.0351      1.00000
      3      -6.0359      1.00000
      4      -3.1801      1.00000
      5       0.0585      1.00000
      6       3.8963     -0.00000
      7       5.4862     -0.00000
      8       6.2170     -0.00000
      9       6.8371     -0.00000
     10       8.0766     -0.00000
     11       8.2402      0.00000
     12       8.6730      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.3858      1.00000
      2      -8.0351      1.00000
      3      -6.0359      1.00000
      4      -3.1801      1.00000
      5       0.0585      1.00000
      6       3.8963     -0.00000
      7       5.4862     -0.00000
      8       6.2170     -0.00000
      9       6.8371     -0.00000
     10       8.0766     -0.00000
     11       8.2402      0.00000
     12       8.6730      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.3858      1.00000
      2      -8.0351      1.00000
      3      -6.0359      1.00000
      4      -3.1801      1.00000
      5       0.0585      1.00000
      6       3.8963     -0.00000
      7       5.4862     -0.00000
      8       6.2170     -0.00000
      9       6.8371     -0.00000
     10       8.0766     -0.00000
     11       8.2402      0.00000
     12       8.6730      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0366      1.00000
      2      -5.6779      1.00000
      3      -3.6846      1.00000
      4      -0.9030      1.00000
      5       0.5003      1.00000
      6       1.8907      1.00000
      7       2.6240      0.47838
      8       3.8965     -0.00000
      9       6.0710     -0.00000
     10       6.6090     -0.00000
     11       8.0295     -0.00000
     12       9.2198      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0366      1.00000
      2      -5.6779      1.00000
      3      -3.6846      1.00000
      4      -0.9030      1.00000
      5       0.5003      1.00000
      6       1.8907      1.00000
      7       2.6240      0.47840
      8       3.8965     -0.00000
      9       6.0710     -0.00000
     10       6.6090     -0.00000
     11       8.0295     -0.00000
     12       9.2875      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0366      1.00000
      2      -5.6779      1.00000
      3      -3.6846      1.00000
      4      -0.9030      1.00000
      5       0.5003      1.00000
      6       1.8907      1.00000
      7       2.6240      0.47840
      8       3.8965     -0.00000
      9       6.0710     -0.00000
     10       6.6090     -0.00000
     11       8.0295     -0.00000
     12       9.2198      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7605      1.00000
      2      -3.6977      1.00000
      3      -2.4508      1.00000
      4      -2.3569      1.00000
      5      -0.7181      1.00000
      6       0.1038      1.00000
      7       2.4090      1.02991
      8       2.8650     -0.03546
      9       5.3214     -0.00000
     10       5.7949     -0.00000
     11       8.5557      0.00000
     12       9.2613      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7605      1.00000
      2      -3.6977      1.00000
      3      -2.4508      1.00000
      4      -2.3569      1.00000
      5      -0.7181      1.00000
      6       0.1038      1.00000
      7       2.4090      1.02991
      8       2.8650     -0.03546
      9       5.3214     -0.00000
     10       5.7949     -0.00000
     11       8.5557      0.00000
     12       9.2297      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7604      1.00000
      2      -3.6977      1.00000
      3      -2.4508      1.00000
      4      -2.3569      1.00000
      5      -0.7181      1.00000
      6       0.1038      1.00000
      7       2.4090      1.02990
      8       2.8650     -0.03546
      9       5.3214     -0.00000
     10       5.7949     -0.00000
     11       8.5557      0.00000
     12       9.2182      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8544      1.00000
      2      -8.5052      1.00000
      3      -6.5065      1.00000
      4      -3.6541      1.00000
      5      -0.3969      1.00000
      6       3.5629     -0.00000
      7       5.6294     -0.00000
      8       7.5640     -0.00000
      9       7.6134     -0.00000
     10       8.7144      0.00000
     11       8.7547      0.00000
     12       9.5922      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8544      1.00000
      2      -8.5052      1.00000
      3      -6.5065      1.00000
      4      -3.6541      1.00000
      5      -0.3969      1.00000
      6       3.5629     -0.00000
      7       5.6294     -0.00000
      8       7.5640     -0.00000
      9       7.6134     -0.00000
     10       8.7144      0.00000
     11       8.7547      0.00000
     12       9.5922      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8544      1.00000
      2      -8.5052      1.00000
      3      -6.5065      1.00000
      4      -3.6541      1.00000
      5      -0.3969      1.00000
      6       3.5629     -0.00000
      7       5.6294     -0.00000
      8       7.5640     -0.00000
      9       7.6134     -0.00000
     10       8.7144      0.00000
     11       8.7547      0.00000
     12       9.5922      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.9792      1.00000
      2      -6.6218      1.00000
      3      -4.6235      1.00000
      4      -1.7708      1.00000
      5       1.3664      1.00000
      6       3.2949     -0.00001
      7       4.5931     -0.00000
      8       5.3500     -0.00000
      9       6.3956     -0.00000
     10       6.7465     -0.00000
     11       7.3992     -0.00000
     12       8.0397     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.9792      1.00000
      2      -6.6218      1.00000
      3      -4.6235      1.00000
      4      -1.7708      1.00000
      5       1.3664      1.00000
      6       3.2949     -0.00001
      7       4.5931     -0.00000
      8       5.3500     -0.00000
      9       6.3956     -0.00000
     10       6.7465     -0.00000
     11       7.3992     -0.00000
     12       8.0397     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.9792      1.00000
      2      -6.6218      1.00000
      3      -4.6235      1.00000
      4      -1.7708      1.00000
      5       1.3664      1.00000
      6       3.2949     -0.00001
      7       4.5931     -0.00000
      8       5.3500     -0.00000
      9       6.3956     -0.00000
     10       6.7465     -0.00000
     11       7.3992     -0.00000
     12       8.0397     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.9792      1.00000
      2      -6.6218      1.00000
      3      -4.6235      1.00000
      4      -1.7708      1.00000
      5       1.3664      1.00000
      6       3.2949     -0.00001
      7       4.5931     -0.00000
      8       5.3500     -0.00000
      9       6.3956     -0.00000
     10       6.7465     -0.00000
     11       7.3992     -0.00000
     12       8.0397     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.9792      1.00000
      2      -6.6218      1.00000
      3      -4.6235      1.00000
      4      -1.7708      1.00000
      5       1.3664      1.00000
      6       3.2949     -0.00001
      7       4.5931     -0.00000
      8       5.3500     -0.00000
      9       6.3956     -0.00000
     10       6.7465     -0.00000
     11       7.3992     -0.00000
     12       8.0397     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.9792      1.00000
      2      -6.6218      1.00000
      3      -4.6235      1.00000
      4      -1.7708      1.00000
      5       1.3664      1.00000
      6       3.2949     -0.00001
      7       4.5931     -0.00000
      8       5.3500     -0.00000
      9       6.3956     -0.00000
     10       6.7465     -0.00000
     11       7.3992     -0.00000
     12       8.0397     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1527      1.00000
      2      -3.7900      1.00000
      3      -1.8461      1.00000
      4      -1.4045      1.00000
      5      -0.1083      1.00000
      6       1.2496      1.00000
      7       2.1497      1.00221
      8       4.1863     -0.00000
      9       4.7310     -0.00000
     10       5.9456     -0.00000
     11       7.0968     -0.00000
     12       7.7886     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1527      1.00000
      2      -3.7900      1.00000
      3      -1.8461      1.00000
      4      -1.4045      1.00000
      5      -0.1083      1.00000
      6       1.2496      1.00000
      7       2.1497      1.00221
      8       4.1863     -0.00000
      9       4.7310     -0.00000
     10       5.9456     -0.00000
     11       7.0968     -0.00000
     12       7.7886     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.1527      1.00000
      2      -3.7900      1.00000
      3      -1.8461      1.00000
      4      -1.4045      1.00000
      5      -0.1083      1.00000
      6       1.2496      1.00000
      7       2.1497      1.00221
      8       4.1863     -0.00000
      9       4.7310     -0.00000
     10       5.9456     -0.00000
     11       7.0968     -0.00000
     12       7.7886     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1527      1.00000
      2      -3.7900      1.00000
      3      -1.8461      1.00000
      4      -1.4045      1.00000
      5      -0.1083      1.00000
      6       1.2496      1.00000
      7       2.1497      1.00221
      8       4.1863     -0.00000
      9       4.7310     -0.00000
     10       5.9456     -0.00000
     11       7.0968     -0.00000
     12       7.7886     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1527      1.00000
      2      -3.7900      1.00000
      3      -1.8461      1.00000
      4      -1.4045      1.00000
      5      -0.1083      1.00000
      6       1.2496      1.00000
      7       2.1497      1.00221
      8       4.1863     -0.00000
      9       4.7310     -0.00000
     10       5.9456     -0.00000
     11       7.0968     -0.00000
     12       7.7886     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.1527      1.00000
      2      -3.7900      1.00000
      3      -1.8461      1.00000
      4      -1.4045      1.00000
      5      -0.1083      1.00000
      6       1.2496      1.00000
      7       2.1497      1.00221
      8       4.1863     -0.00000
      9       4.7310     -0.00000
     10       5.9456     -0.00000
     11       7.0968     -0.00000
     12       7.7886     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6300      1.00000
      2      -4.2600      1.00000
      3      -2.2825      1.00000
      4       0.3988      1.00000
      5       1.6622      1.00000
      6       1.9739      1.00002
      7       3.1242     -0.00104
      8       3.3875     -0.00000
      9       4.0915     -0.00000
     10       4.8775     -0.00000
     11       5.7017     -0.00000
     12       7.3651     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6300      1.00000
      2      -4.2600      1.00000
      3      -2.2825      1.00000
      4       0.3988      1.00000
      5       1.6622      1.00000
      6       1.9739      1.00002
      7       3.1242     -0.00104
      8       3.3875     -0.00000
      9       4.0915     -0.00000
     10       4.8775     -0.00000
     11       5.7017     -0.00000
     12       7.3651     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6300      1.00000
      2      -4.2600      1.00000
      3      -2.2825      1.00000
      4       0.3988      1.00000
      5       1.6622      1.00000
      6       1.9739      1.00002
      7       3.1242     -0.00104
      8       3.3875     -0.00000
      9       4.0915     -0.00000
     10       4.8775     -0.00000
     11       5.7017     -0.00000
     12       7.3651     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.3779      1.00000
      2      -2.3047      1.00000
      3      -1.0356      1.00000
      4      -0.9817      1.00000
      5       0.5966      1.00000
      6       1.2970      1.00000
      7       1.4536      1.00000
      8       2.4810      0.95792
      9       4.1894     -0.00000
     10       4.3004     -0.00000
     11       5.0988     -0.00000
     12       6.6821     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.3779      1.00000
      2      -2.3047      1.00000
      3      -1.0356      1.00000
      4      -0.9817      1.00000
      5       0.5966      1.00000
      6       1.2970      1.00000
      7       1.4536      1.00000
      8       2.4810      0.95791
      9       4.1894     -0.00000
     10       4.3004     -0.00000
     11       5.0988     -0.00000
     12       6.6821     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.3779      1.00000
      2      -2.3047      1.00000
      3      -1.0356      1.00000
      4      -0.9817      1.00000
      5       0.5966      1.00000
      6       1.2970      1.00000
      7       1.4536      1.00000
      8       2.4810      0.95792
      9       4.1894     -0.00000
     10       4.3004     -0.00000
     11       5.0988     -0.00000
     12       6.6821     -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
  8.081  13.796  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.796  23.544  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469   0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000   0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469   0.000   0.000  15.774   0.000   0.000
 -0.006  -0.010   0.000   5.472  -0.000   0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.081  13.796   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.796  23.544   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.774  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
118.269 -63.152  -0.000  -0.438   0.000   0.000   0.032  -0.000
-63.152  33.722   0.000   0.225  -0.000  -0.000  -0.016   0.000
 -0.000   0.000   2.112   0.000  -0.000  -0.328  -0.000   0.000
 -0.438   0.225   0.000   1.600   0.000  -0.000  -0.247  -0.000
  0.000  -0.000  -0.000   0.000   2.112   0.000  -0.000  -0.328
  0.000  -0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
  0.032  -0.016  -0.000  -0.247  -0.000   0.000   0.038   0.000
 -0.000   0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -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
  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      0.0009: real time      0.0009
    FORHF :  cpu time     29.5348: real time     29.6431
    FORNL :  cpu time      0.1850: real time      0.1863
    FORCOR:  cpu time      1.2004: real time      1.2031
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.182E-06 -.512E-05 0.156E+03   0.465E-13 0.273E-13 -.155E+03   0.847E-06 0.552E-05 -.798E+00
   -.139E-05 0.320E-05 0.536E+02   -.145E-12 -.854E-13 -.529E+02   0.148E-05 -.300E-05 -.488E+00
   0.279E-05 0.294E-05 -.536E+02   0.148E-12 0.842E-13 0.529E+02   -.293E-05 -.277E-05 0.486E+00
   -.735E-06 -.678E-06 -.156E+03   -.456E-13 -.268E-13 0.155E+03   0.169E-06 0.884E-06 0.800E+00
 -----------------------------------------------------------------------------------------------
   0.242E-05 0.139E-05 0.153E-03   0.416E-14 -.674E-15 0.000E+00   -.435E-06 0.638E-06 0.377E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.057464
      1.42873      0.82488      2.35325        -0.000000     -0.000000      0.215155
      2.85746      1.64976      4.64605         0.000001      0.000000     -0.216061
      0.00000      0.00000      6.99898        -0.000001     -0.000000     -0.056558
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000547


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97163672 eV

  energy  without entropy=      -10.96882917  energy(sigma->0) =      -10.97070087
 
 d Force = 0.1277340E-01[ 0.871E-02, 0.168E-01]  d Energy = 0.1289445E-01-0.121E-03
 d Force =-0.2164067E+01[-0.218E+01,-0.214E+01]  d Ewald  =-0.2164092E+01 0.246E-04


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


    POTLOK:  cpu time      1.1991: real time      1.2019


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.464E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.0022
 eigenvalue spectrum of G is  2.0022


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


    WAVPRE:  cpu time      0.0035: real time      0.0503
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0169: real time      0.0169
    POTLOK:  cpu time      1.2002: real time      1.2029
    EDDIAG:  cpu time     40.2874: real time     40.4452
    CHARGE:  cpu time      0.0731: real time      0.0734
 writing wavefunctions
     LOOP+:  cpu time    696.3902: real time    699.2308


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


    POTLOK:  cpu time      0.4077: real time      0.4089
    SETDIJ:  cpu time      0.7937: real time      0.7952
    TRIAL :  cpu time     40.3936: real time     40.5573
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0734: real time      0.0738
    --------------------------------------------
      LOOP:  cpu time     41.6718: real time     41.8396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1589595E-01  (-0.1173279E-01)
 number of electron      12.0000000 magnetization      -0.0000649
 augmentation part       -0.0020931 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.83643098
  -Hartree energ DENC   =      -514.60126706
  -exchange      EXHF   =        26.57973979
  -V(xc)+E(xc)   XCENC  =       -66.87499036
  PAW double counting   =     81946.22521827   -81865.46574125
  entropy T*S    EENTRO =        -0.00457597
  eigenvalues    EBANDS =       -34.56008148
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95573324 eV

  energy without entropy =      -10.95115727  energy(sigma->0) =      -10.95420791
  exchange ACFDT corr.  =        -0.00575463  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4095: real time      0.4108
    SETDIJ:  cpu time      0.7934: real time      0.7950
    TRIAL :  cpu time     40.1383: real time     40.3013
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0728: real time      0.0732
    --------------------------------------------
      LOOP:  cpu time     41.4155: real time     41.5818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9255751E-02  (-0.8107657E-02)
 number of electron      12.0000000 magnetization      -0.0000626
 augmentation part       -0.0020400 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.83643098
  -Hartree energ DENC   =      -515.32617874
  -exchange      EXHF   =        26.58275250
  -V(xc)+E(xc)   XCENC  =       -66.87430300
  PAW double counting   =     81955.64235320   -81874.88285613
  entropy T*S    EENTRO =        -0.00471885
  eigenvalues    EBANDS =       -33.84804498
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96498899 eV

  energy without entropy =      -10.96027014  energy(sigma->0) =      -10.96341604
  exchange ACFDT corr.  =        -0.00580835  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4087: real time      0.4099
    SETDIJ:  cpu time      0.7937: real time      0.7953
    TRIAL :  cpu time     40.2333: real time     40.3799
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0722: real time      0.0726
    --------------------------------------------
      LOOP:  cpu time     41.5094: real time     41.6592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5745639E-02  (-0.3813667E-02)
 number of electron      12.0000000 magnetization      -0.0000603
 augmentation part       -0.0019916 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.83643098
  -Hartree energ DENC   =      -515.76558802
  -exchange      EXHF   =        26.58495290
  -V(xc)+E(xc)   XCENC  =       -66.87389141
  PAW double counting   =     81970.24339016   -81889.48398767
  entropy T*S    EENTRO =        -0.00483921
  eigenvalues    EBANDS =       -33.41675586
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97073463 eV

  energy without entropy =      -10.96589542  energy(sigma->0) =      -10.96912156
  exchange ACFDT corr.  =        -0.00592193  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4090: real time      0.4103
    SETDIJ:  cpu time      0.7932: real time      0.7949
    TRIAL :  cpu time     40.3891: real time     40.5379
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0728: real time      0.0731
    --------------------------------------------
      LOOP:  cpu time     41.6656: real time     41.8176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2762161E-02  (-0.2060902E-02)
 number of electron      12.0000000 magnetization      -0.0000582
 augmentation part       -0.0019483 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.83643098
  -Hartree energ DENC   =      -515.62544777
  -exchange      EXHF   =        26.58533668
  -V(xc)+E(xc)   XCENC  =       -66.87397208
  PAW double counting   =     81988.30826067   -81907.54882265
  entropy T*S    EENTRO =        -0.00487927
  eigenvalues    EBANDS =       -33.55987656
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97349679 eV

  energy without entropy =      -10.96861751  energy(sigma->0) =      -10.97187036
  exchange ACFDT corr.  =        -0.00602058  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4090: real time      0.4101
    SETDIJ:  cpu time      0.7932: real time      0.7948
    TRIAL :  cpu time     40.2327: real time     40.3799
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0734: real time      0.0737
    --------------------------------------------
      LOOP:  cpu time     41.5098: real time     41.6601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1469355E-02  (-0.1001253E-02)
 number of electron      12.0000000 magnetization      -0.0000563
 augmentation part       -0.0019122 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.83643098
  -Hartree energ DENC   =      -515.26821193
  -exchange      EXHF   =        26.58517320
  -V(xc)+E(xc)   XCENC  =       -66.87412356
  PAW double counting   =     82010.89082743   -81930.13133185
  entropy T*S    EENTRO =        -0.00482744
  eigenvalues    EBANDS =       -33.91828429
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97496614 eV

  energy without entropy =      -10.97013871  energy(sigma->0) =      -10.97335700
  exchange ACFDT corr.  =        -0.00605337  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7939: real time      0.7956
    TRIAL :  cpu time     40.3346: real time     40.4827
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0736: real time      0.0739
    --------------------------------------------
      LOOP:  cpu time     41.6132: real time     41.7645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7203011E-03  (-0.5960432E-03)
 number of electron      12.0000000 magnetization      -0.0000545
 augmentation part       -0.0018839 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.83643098
  -Hartree energ DENC   =      -515.10724972
  -exchange      EXHF   =        26.58587164
  -V(xc)+E(xc)   XCENC  =       -66.87391275
  PAW double counting   =     82038.57744698   -81957.81797086
  entropy T*S    EENTRO =        -0.00472686
  eigenvalues    EBANDS =       -34.08090844
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97568645 eV

  energy without entropy =      -10.97095958  energy(sigma->0) =      -10.97411082
  exchange ACFDT corr.  =        -0.00600057  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7928: real time      0.7945
    TRIAL :  cpu time     40.1573: real time     40.3059
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0736: real time      0.0740
    --------------------------------------------
      LOOP:  cpu time     41.4347: real time     41.5864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4595109E-03  (-0.3755742E-03)
 number of electron      12.0000000 magnetization      -0.0000531
 augmentation part       -0.0018597 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.83643098
  -Hartree energ DENC   =      -515.20459186
  -exchange      EXHF   =        26.58736811
  -V(xc)+E(xc)   XCENC  =       -66.87340640
  PAW double counting   =     82069.12678751   -81988.36733325
  entropy T*S    EENTRO =        -0.00463679
  eigenvalues    EBANDS =       -33.98610733
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97614596 eV

  energy without entropy =      -10.97150917  energy(sigma->0) =      -10.97460036
  exchange ACFDT corr.  =        -0.00589956  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4095: real time      0.4108
    SETDIJ:  cpu time      0.7930: real time      0.7946
    TRIAL :  cpu time     40.2695: real time     40.4196
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0734: real time      0.0738
    --------------------------------------------
      LOOP:  cpu time     41.5469: real time     41.7002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2816828E-03  (-0.1989664E-03)
 number of electron      12.0000000 magnetization      -0.0000519
 augmentation part       -0.0018356 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.83643098
  -Hartree energ DENC   =      -515.38236494
  -exchange      EXHF   =        26.58865314
  -V(xc)+E(xc)   XCENC  =       -66.87296203
  PAW double counting   =     82100.74503197   -82019.98553184
  entropy T*S    EENTRO =        -0.00459020
  eigenvalues    EBANDS =       -33.81048129
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97642764 eV

  energy without entropy =      -10.97183744  energy(sigma->0) =      -10.97489757
  exchange ACFDT corr.  =        -0.00580712  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7965: real time      0.7981
    TRIAL :  cpu time     40.0574: real time     40.2058
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0729: real time      0.0733
    --------------------------------------------
      LOOP:  cpu time     41.3374: real time     41.4889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1523442E-03  (-0.1262793E-03)
 number of electron      12.0000000 magnetization      -0.0000509
 augmentation part       -0.0018109 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.83643098
  -Hartree energ DENC   =      -515.47651118
  -exchange      EXHF   =        26.58903657
  -V(xc)+E(xc)   XCENC  =       -66.87281486
  PAW double counting   =     82133.42995250   -82052.67047002
  entropy T*S    EENTRO =        -0.00458368
  eigenvalues    EBANDS =       -33.71704692
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97657998 eV

  energy without entropy =      -10.97199630  energy(sigma->0) =      -10.97505209
  exchange ACFDT corr.  =        -0.00575585  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4095: real time      0.4108
    SETDIJ:  cpu time      0.7931: real time      0.7947
    TRIAL :  cpu time     40.2121: real time     40.3575
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0733: real time      0.0737
    --------------------------------------------
      LOOP:  cpu time     41.4896: real time     41.6381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1028561E-03  (-0.8078410E-04)
 number of electron      12.0000000 magnetization      -0.0000500
 augmentation part       -0.0017877 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.83643098
  -Hartree energ DENC   =      -515.45249280
  -exchange      EXHF   =        26.58860923
  -V(xc)+E(xc)   XCENC  =       -66.87293040
  PAW double counting   =     82165.41641923   -82084.65689520
  entropy T*S    EENTRO =        -0.00459396
  eigenvalues    EBANDS =       -33.74067335
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97668284 eV

  energy without entropy =      -10.97208888  energy(sigma->0) =      -10.97515152
  exchange ACFDT corr.  =        -0.00574310  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4088: real time      0.4100
    SETDIJ:  cpu time      0.7929: real time      0.7946
    TRIAL :  cpu time     40.1669: real time     40.3241
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0735: real time      0.0739
    --------------------------------------------
      LOOP:  cpu time     41.4436: real time     41.6041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6253197E-04  (-0.3922700E-04)
 number of electron      12.0000000 magnetization      -0.0000492
 augmentation part       -0.0017682 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.83643098
  -Hartree energ DENC   =      -515.38267703
  -exchange      EXHF   =        26.58798745
  -V(xc)+E(xc)   XCENC  =       -66.87311119
  PAW double counting   =     82195.90639532   -82115.14677083
  entropy T*S    EENTRO =        -0.00460083
  eigenvalues    EBANDS =       -33.80983927
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97674537 eV

  energy without entropy =      -10.97214454  energy(sigma->0) =      -10.97521176
  exchange ACFDT corr.  =        -0.00574670  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4085: real time      0.4096
    SETDIJ:  cpu time      0.7939: real time      0.7955
    TRIAL :  cpu time     40.1723: real time     40.3207
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0736: real time      0.0740
    --------------------------------------------
      LOOP:  cpu time     41.4498: real time     41.6013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2996093E-04  (-0.2024657E-04)
 number of electron      12.0000000 magnetization      -0.0000484
 augmentation part       -0.0017543 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.83643098
  -Hartree energ DENC   =      -515.34445243
  -exchange      EXHF   =        26.58768259
  -V(xc)+E(xc)   XCENC  =       -66.87319574
  PAW double counting   =     82223.99670576   -82143.23714860
  entropy T*S    EENTRO =        -0.00459830
  eigenvalues    EBANDS =       -33.84763023
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97677533 eV

  energy without entropy =      -10.97217703  energy(sigma->0) =      -10.97524257
  exchange ACFDT corr.  =        -0.00574729  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7947: real time      0.7963
    TRIAL :  cpu time     40.3093: real time     40.4573
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0740: real time      0.0743
    --------------------------------------------
      LOOP:  cpu time     41.5888: real time     41.7400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1608545E-04  (-0.1107105E-04)
 number of electron      12.0000000 magnetization      -0.0000476
 augmentation part       -0.0017445 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.83643098
  -Hartree energ DENC   =      -515.35256010
  -exchange      EXHF   =        26.58775303
  -V(xc)+E(xc)   XCENC  =       -66.87316518
  PAW double counting   =     82247.61465671   -82166.85513543
  entropy T*S    EENTRO =        -0.00459069
  eigenvalues    EBANDS =       -33.83960630
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97679142 eV

  energy without entropy =      -10.97220072  energy(sigma->0) =      -10.97526119
  exchange ACFDT corr.  =        -0.00573928  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4096: real time      0.4108
    SETDIJ:  cpu time      0.7940: real time      0.7956
    TRIAL :  cpu time     40.3086: real time     40.4562
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.1912: real time     40.3387
    CHARGE:  cpu time      0.0732: real time      0.0736
    --------------------------------------------
      LOOP:  cpu time     81.7782: real time     82.0765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8516662E-05  (-0.5255792E-05)
 number of electron      12.0000000 magnetization      -0.0000468
 augmentation part       -0.0017373 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.83643098
  -Hartree energ DENC   =      -515.37753007
  -exchange      EXHF   =        26.58812483
  -V(xc)+E(xc)   XCENC  =       -66.87309213
  PAW double counting   =     82266.93658789   -82186.17707491
  entropy T*S    EENTRO =        -0.00458364
  eigenvalues    EBANDS =       -33.81493260
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97679993 eV

  energy without entropy =      -10.97221629  energy(sigma->0) =      -10.97527205
  exchange ACFDT corr.  =        -0.00572705  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9815


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3096       2 -70.2849       3 -70.2837       4 -70.3085
 
 
 
 E-fermi :   2.6384     XC(G=0):  -4.7715     alpha+bet : -8.1680

 Fermi energy:         2.6383677039

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3080      1.00000
      2      -9.8656      1.00000
      3      -7.9620      1.00000
      4      -5.0754      1.00000
      5      -1.7906      1.00000
      6       2.3452      1.02872
      7       4.4875     -0.00000
      8       6.5414     -0.00000
      9       6.6793     -0.00000
     10      10.7505      0.00000
     11      10.9410      0.00000
     12      15.5773      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8405      1.00000
      2      -9.3964      1.00000
      3      -7.4928      1.00000
      4      -4.6001      1.00000
      5      -1.3292      1.00000
      6       2.7700      0.05910
      7       4.8782     -0.00000
      8       6.9206     -0.00000
      9       7.0507     -0.00000
     10      10.6977      0.00000
     11      11.1406      0.00000
     12      11.3559      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8405      1.00000
      2      -9.3964      1.00000
      3      -7.4928      1.00000
      4      -4.6001      1.00000
      5      -1.3292      1.00000
      6       2.7700      0.05910
      7       4.8782     -0.00000
      8       6.9206     -0.00000
      9       7.0508     -0.00000
     10      10.6977      0.00000
     11      11.1405      0.00000
     12      11.3559      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8405      1.00000
      2      -9.3964      1.00000
      3      -7.4928      1.00000
      4      -4.6001      1.00000
      5      -1.3292      1.00000
      6       2.7700      0.05910
      7       4.8782     -0.00000
      8       6.9206     -0.00000
      9       7.0507     -0.00000
     10      10.6977      0.00000
     11      11.1406      0.00000
     12      11.3559      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4364      1.00000
      2      -7.9864      1.00000
      3      -6.0827      1.00000
      4      -3.1761      1.00000
      5       0.0474      1.00000
      6       3.9057     -0.00000
      7       5.4615     -0.00000
      8       6.2031     -0.00000
      9       6.8864     -0.00000
     10       8.0794     -0.00000
     11       8.2305      0.00000
     12       8.6466      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4364      1.00000
      2      -7.9864      1.00000
      3      -6.0827      1.00000
      4      -3.1761      1.00000
      5       0.0474      1.00000
      6       3.9057     -0.00000
      7       5.4615     -0.00000
      8       6.2031     -0.00000
      9       6.8864     -0.00000
     10       8.0794     -0.00000
     11       8.2305      0.00000
     12       8.6466      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4364      1.00000
      2      -7.9864      1.00000
      3      -6.0827      1.00000
      4      -3.1761      1.00000
      5       0.0474      1.00000
      6       3.9057     -0.00000
      7       5.4615     -0.00000
      8       6.2031     -0.00000
      9       6.8864     -0.00000
     10       8.0794     -0.00000
     11       8.2305      0.00000
     12       8.6466      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0876      1.00000
      2      -5.6273      1.00000
      3      -3.7311      1.00000
      4      -0.9015      1.00000
      5       0.4583      1.00000
      6       1.9232      1.00000
      7       2.6276      0.54382
      8       3.8489     -0.00000
      9       6.0866     -0.00000
     10       6.6185     -0.00000
     11       8.0297     -0.00000
     12       9.2599      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0876      1.00000
      2      -5.6273      1.00000
      3      -3.7311      1.00000
      4      -0.9015      1.00000
      5       0.4583      1.00000
      6       1.9232      1.00000
      7       2.6276      0.54380
      8       3.8489     -0.00000
      9       6.0866     -0.00000
     10       6.6185     -0.00000
     11       8.0297     -0.00000
     12       9.2227      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0876      1.00000
      2      -5.6273      1.00000
      3      -3.7311      1.00000
      4      -0.9015      1.00000
      5       0.4583      1.00000
      6       1.9232      1.00000
      7       2.6276      0.54379
      8       3.8489     -0.00000
      9       6.0866     -0.00000
     10       6.6185     -0.00000
     11       8.0297     -0.00000
     12       9.2270      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8013      1.00000
      2      -3.7616      1.00000
      3      -2.3939      1.00000
      4      -2.3109      1.00000
      5      -0.7573      1.00000
      6       0.0547      1.00000
      7       2.4176      1.03299
      8       2.8660     -0.03408
      9       5.3127     -0.00000
     10       5.7880     -0.00000
     11       8.5696      0.00000
     12       9.1313      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8013      1.00000
      2      -3.7616      1.00000
      3      -2.3939      1.00000
      4      -2.3109      1.00000
      5      -0.7573      1.00000
      6       0.0547      1.00000
      7       2.4176      1.03299
      8       2.8660     -0.03409
      9       5.3127     -0.00000
     10       5.7880     -0.00000
     11       8.5696      0.00000
     12       9.1574      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8013      1.00000
      2      -3.7616      1.00000
      3      -2.3939      1.00000
      4      -2.3109      1.00000
      5      -0.7573      1.00000
      6       0.0547      1.00000
      7       2.4176      1.03299
      8       2.8660     -0.03409
      9       5.3127     -0.00000
     10       5.7880     -0.00000
     11       8.5696      0.00000
     12       9.2614      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9049      1.00000
      2      -8.4568      1.00000
      3      -6.5531      1.00000
      4      -3.6501      1.00000
      5      -0.4077      1.00000
      6       3.5793     -0.00000
      7       5.6314     -0.00000
      8       7.5596     -0.00000
      9       7.6126     -0.00000
     10       8.6771      0.00000
     11       8.7063      0.00000
     12       9.6373      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9049      1.00000
      2      -8.4568      1.00000
      3      -6.5531      1.00000
      4      -3.6501      1.00000
      5      -0.4077      1.00000
      6       3.5793     -0.00000
      7       5.6314     -0.00000
      8       7.5595     -0.00000
      9       7.6126     -0.00000
     10       8.6771      0.00000
     11       8.7063      0.00000
     12       9.6373      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9049      1.00000
      2      -8.4568      1.00000
      3      -6.5531      1.00000
      4      -3.6501      1.00000
      5      -0.4077      1.00000
      6       3.5793     -0.00000
      7       5.6314     -0.00000
      8       7.5595     -0.00000
      9       7.6126     -0.00000
     10       8.6771      0.00000
     11       8.7063      0.00000
     12       9.6374      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0301      1.00000
      2      -6.5718      1.00000
      3      -4.6701      1.00000
      4      -1.7665      1.00000
      5       1.3551      1.00000
      6       3.2459     -0.00008
      7       4.6421     -0.00000
      8       5.3589     -0.00000
      9       6.3551     -0.00000
     10       6.7222     -0.00000
     11       7.3907     -0.00000
     12       8.0821     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0301      1.00000
      2      -6.5718      1.00000
      3      -4.6701      1.00000
      4      -1.7665      1.00000
      5       1.3551      1.00000
      6       3.2459     -0.00008
      7       4.6421     -0.00000
      8       5.3589     -0.00000
      9       6.3551     -0.00000
     10       6.7222     -0.00000
     11       7.3907     -0.00000
     12       8.0821     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0301      1.00000
      2      -6.5718      1.00000
      3      -4.6701      1.00000
      4      -1.7665      1.00000
      5       1.3551      1.00000
      6       3.2459     -0.00008
      7       4.6421     -0.00000
      8       5.3589     -0.00000
      9       6.3551     -0.00000
     10       6.7222     -0.00000
     11       7.3907     -0.00000
     12       8.0821     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0301      1.00000
      2      -6.5718      1.00000
      3      -4.6701      1.00000
      4      -1.7665      1.00000
      5       1.3551      1.00000
      6       3.2459     -0.00008
      7       4.6421     -0.00000
      8       5.3589     -0.00000
      9       6.3551     -0.00000
     10       6.7222     -0.00000
     11       7.3907     -0.00000
     12       8.0821     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0301      1.00000
      2      -6.5718      1.00000
      3      -4.6701      1.00000
      4      -1.7665      1.00000
      5       1.3551      1.00000
      6       3.2459     -0.00008
      7       4.6421     -0.00000
      8       5.3589     -0.00000
      9       6.3551     -0.00000
     10       6.7222     -0.00000
     11       7.3907     -0.00000
     12       8.0821     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0301      1.00000
      2      -6.5718      1.00000
      3      -4.6701      1.00000
      4      -1.7665      1.00000
      5       1.3551      1.00000
      6       3.2459     -0.00008
      7       4.6421     -0.00000
      8       5.3589     -0.00000
      9       6.3551     -0.00000
     10       6.7222     -0.00000
     11       7.3907     -0.00000
     12       8.0821     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2042      1.00000
      2      -3.7375      1.00000
      3      -1.8898      1.00000
      4      -1.4564      1.00000
      5      -0.0587      1.00000
      6       1.2492      1.00000
      7       2.1146      1.00067
      8       4.1689     -0.00000
      9       4.7371     -0.00000
     10       5.9082     -0.00000
     11       7.1296     -0.00000
     12       7.8069     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2042      1.00000
      2      -3.7375      1.00000
      3      -1.8898      1.00000
      4      -1.4564      1.00000
      5      -0.0587      1.00000
      6       1.2492      1.00000
      7       2.1146      1.00067
      8       4.1689     -0.00000
      9       4.7371     -0.00000
     10       5.9082     -0.00000
     11       7.1296     -0.00000
     12       7.8069     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2042      1.00000
      2      -3.7375      1.00000
      3      -1.8898      1.00000
      4      -1.4564      1.00000
      5      -0.0587      1.00000
      6       1.2492      1.00000
      7       2.1146      1.00067
      8       4.1689     -0.00000
      9       4.7371     -0.00000
     10       5.9082     -0.00000
     11       7.1296     -0.00000
     12       7.8069     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2042      1.00000
      2      -3.7375      1.00000
      3      -1.8898      1.00000
      4      -1.4564      1.00000
      5      -0.0587      1.00000
      6       1.2492      1.00000
      7       2.1146      1.00067
      8       4.1689     -0.00000
      9       4.7371     -0.00000
     10       5.9082     -0.00000
     11       7.1296     -0.00000
     12       7.8069     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2042      1.00000
      2      -3.7375      1.00000
      3      -1.8898      1.00000
      4      -1.4564      1.00000
      5      -0.0587      1.00000
      6       1.2492      1.00000
      7       2.1146      1.00067
      8       4.1689     -0.00000
      9       4.7371     -0.00000
     10       5.9082     -0.00000
     11       7.1296     -0.00000
     12       7.8069     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2042      1.00000
      2      -3.7375      1.00000
      3      -1.8898      1.00000
      4      -1.4564      1.00000
      5      -0.0587      1.00000
      6       1.2492      1.00000
      7       2.1146      1.00067
      8       4.1689     -0.00000
      9       4.7371     -0.00000
     10       5.9082     -0.00000
     11       7.1296     -0.00000
     12       7.8069     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6814      1.00000
      2      -4.2073      1.00000
      3      -2.3275      1.00000
      4       0.3997      1.00000
      5       1.6238      1.00000
      6       1.9240      1.00000
      7       3.1640     -0.00065
      8       3.4355     -0.00000
      9       4.0899     -0.00000
     10       4.8422     -0.00000
     11       5.6535     -0.00000
     12       7.3866     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6814      1.00000
      2      -4.2073      1.00000
      3      -2.3275      1.00000
      4       0.3997      1.00000
      5       1.6238      1.00000
      6       1.9239      1.00000
      7       3.1640     -0.00065
      8       3.4356     -0.00000
      9       4.0899     -0.00000
     10       4.8422     -0.00000
     11       5.6535     -0.00000
     12       7.3866     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6814      1.00000
      2      -4.2073      1.00000
      3      -2.3275      1.00000
      4       0.3997      1.00000
      5       1.6238      1.00000
      6       1.9239      1.00000
      7       3.1640     -0.00065
      8       3.4356     -0.00000
      9       4.0899     -0.00000
     10       4.8422     -0.00000
     11       5.6535     -0.00000
     12       7.3866     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4193      1.00000
      2      -2.3690      1.00000
      3      -0.9747      1.00000
      4      -0.9334      1.00000
      5       0.5619      1.00000
      6       1.2447      1.00000
      7       1.4083      1.00000
      8       2.5312      0.89206
      9       4.1867     -0.00000
     10       4.3095     -0.00000
     11       5.0673     -0.00000
     12       6.6700     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4193      1.00000
      2      -2.3690      1.00000
      3      -0.9747      1.00000
      4      -0.9334      1.00000
      5       0.5619      1.00000
      6       1.2447      1.00000
      7       1.4083      1.00000
      8       2.5312      0.89207
      9       4.1867     -0.00000
     10       4.3095     -0.00000
     11       5.0673     -0.00000
     12       6.6700     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4193      1.00000
      2      -2.3690      1.00000
      3      -0.9747      1.00000
      4      -0.9334      1.00000
      5       0.5620      1.00000
      6       1.2447      1.00000
      7       1.4083      1.00000
      8       2.5312      0.89207
      9       4.1867     -0.00000
     10       4.3095     -0.00000
     11       5.0673     -0.00000
     12       6.6700     -0.00000
 Fermi energy:         2.6383677039

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3080      1.00000
      2      -9.8656      1.00000
      3      -7.9621      1.00000
      4      -5.0754      1.00000
      5      -1.7907      1.00000
      6       2.3451      1.02869
      7       4.4874     -0.00000
      8       6.5414     -0.00000
      9       6.6793     -0.00000
     10      10.7505      0.00000
     11      10.9409      0.00000
     12      15.6249      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8405      1.00000
      2      -9.3964      1.00000
      3      -7.4929      1.00000
      4      -4.6001      1.00000
      5      -1.3293      1.00000
      6       2.7699      0.05930
      7       4.8782     -0.00000
      8       6.9206     -0.00000
      9       7.0507     -0.00000
     10      10.6977      0.00000
     11      11.1406      0.00000
     12      11.3559      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8405      1.00000
      2      -9.3964      1.00000
      3      -7.4929      1.00000
      4      -4.6001      1.00000
      5      -1.3293      1.00000
      6       2.7699      0.05930
      7       4.8782     -0.00000
      8       6.9206     -0.00000
      9       7.0507     -0.00000
     10      10.6977      0.00000
     11      11.1406      0.00000
     12      11.3559      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8405      1.00000
      2      -9.3964      1.00000
      3      -7.4929      1.00000
      4      -4.6001      1.00000
      5      -1.3293      1.00000
      6       2.7699      0.05930
      7       4.8782     -0.00000
      8       6.9206     -0.00000
      9       7.0507     -0.00000
     10      10.6977      0.00000
     11      11.1405      0.00000
     12      11.3559      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4364      1.00000
      2      -7.9864      1.00000
      3      -6.0827      1.00000
      4      -3.1762      1.00000
      5       0.0473      1.00000
      6       3.9057     -0.00000
      7       5.4615     -0.00000
      8       6.2031     -0.00000
      9       6.8864     -0.00000
     10       8.0794     -0.00000
     11       8.2305      0.00000
     12       8.6465      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4364      1.00000
      2      -7.9864      1.00000
      3      -6.0827      1.00000
      4      -3.1762      1.00000
      5       0.0473      1.00000
      6       3.9057     -0.00000
      7       5.4615     -0.00000
      8       6.2031     -0.00000
      9       6.8864     -0.00000
     10       8.0794     -0.00000
     11       8.2305      0.00000
     12       8.6465      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4364      1.00000
      2      -7.9864      1.00000
      3      -6.0827      1.00000
      4      -3.1762      1.00000
      5       0.0473      1.00000
      6       3.9057     -0.00000
      7       5.4615     -0.00000
      8       6.2031     -0.00000
      9       6.8864     -0.00000
     10       8.0794     -0.00000
     11       8.2305      0.00000
     12       8.6465      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0876      1.00000
      2      -5.6273      1.00000
      3      -3.7311      1.00000
      4      -0.9015      1.00000
      5       0.4583      1.00000
      6       1.9232      1.00000
      7       2.6275      0.54409
      8       3.8489     -0.00000
      9       6.0866     -0.00000
     10       6.6184     -0.00000
     11       8.0297     -0.00000
     12       9.2133      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0876      1.00000
      2      -5.6273      1.00000
      3      -3.7311      1.00000
      4      -0.9015      1.00000
      5       0.4583      1.00000
      6       1.9232      1.00000
      7       2.6275      0.54411
      8       3.8489     -0.00000
      9       6.0866     -0.00000
     10       6.6184     -0.00000
     11       8.0297     -0.00000
     12       9.2248      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0876      1.00000
      2      -5.6273      1.00000
      3      -3.7311      1.00000
      4      -0.9015      1.00000
      5       0.4583      1.00000
      6       1.9232      1.00000
      7       2.6275      0.54412
      8       3.8489     -0.00000
      9       6.0866     -0.00000
     10       6.6184     -0.00000
     11       8.0297     -0.00000
     12       9.2134      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8013      1.00000
      2      -3.7616      1.00000
      3      -2.3939      1.00000
      4      -2.3109      1.00000
      5      -0.7573      1.00000
      6       0.0547      1.00000
      7       2.4176      1.03300
      8       2.8660     -0.03409
      9       5.3126     -0.00000
     10       5.7879     -0.00000
     11       8.5696      0.00000
     12       9.1664      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8013      1.00000
      2      -3.7616      1.00000
      3      -2.3939      1.00000
      4      -2.3109      1.00000
      5      -0.7573      1.00000
      6       0.0547      1.00000
      7       2.4176      1.03300
      8       2.8660     -0.03408
      9       5.3126     -0.00000
     10       5.7879     -0.00000
     11       8.5696      0.00000
     12       9.1582      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8013      1.00000
      2      -3.7616      1.00000
      3      -2.3939      1.00000
      4      -2.3109      1.00000
      5      -0.7573      1.00000
      6       0.0547      1.00000
      7       2.4176      1.03300
      8       2.8660     -0.03408
      9       5.3126     -0.00000
     10       5.7879     -0.00000
     11       8.5696      0.00000
     12       9.1553      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9049      1.00000
      2      -8.4568      1.00000
      3      -6.5532      1.00000
      4      -3.6501      1.00000
      5      -0.4078      1.00000
      6       3.5792     -0.00000
      7       5.6314     -0.00000
      8       7.5596     -0.00000
      9       7.6126     -0.00000
     10       8.6771      0.00000
     11       8.7063      0.00000
     12       9.6373      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9049      1.00000
      2      -8.4568      1.00000
      3      -6.5532      1.00000
      4      -3.6501      1.00000
      5      -0.4078      1.00000
      6       3.5792     -0.00000
      7       5.6314     -0.00000
      8       7.5596     -0.00000
      9       7.6126     -0.00000
     10       8.6771      0.00000
     11       8.7063      0.00000
     12       9.6373      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9049      1.00000
      2      -8.4568      1.00000
      3      -6.5532      1.00000
      4      -3.6501      1.00000
      5      -0.4078      1.00000
      6       3.5792     -0.00000
      7       5.6314     -0.00000
      8       7.5596     -0.00000
      9       7.6126     -0.00000
     10       8.6771      0.00000
     11       8.7063      0.00000
     12       9.6373      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0301      1.00000
      2      -6.5718      1.00000
      3      -4.6701      1.00000
      4      -1.7665      1.00000
      5       1.3551      1.00000
      6       3.2459     -0.00008
      7       4.6421     -0.00000
      8       5.3589     -0.00000
      9       6.3551     -0.00000
     10       6.7222     -0.00000
     11       7.3907     -0.00000
     12       8.0820     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0301      1.00000
      2      -6.5718      1.00000
      3      -4.6701      1.00000
      4      -1.7665      1.00000
      5       1.3551      1.00000
      6       3.2459     -0.00008
      7       4.6421     -0.00000
      8       5.3589     -0.00000
      9       6.3551     -0.00000
     10       6.7222     -0.00000
     11       7.3907     -0.00000
     12       8.0820     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0301      1.00000
      2      -6.5718      1.00000
      3      -4.6701      1.00000
      4      -1.7665      1.00000
      5       1.3551      1.00000
      6       3.2459     -0.00008
      7       4.6421     -0.00000
      8       5.3589     -0.00000
      9       6.3551     -0.00000
     10       6.7222     -0.00000
     11       7.3907     -0.00000
     12       8.0820     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0301      1.00000
      2      -6.5718      1.00000
      3      -4.6701      1.00000
      4      -1.7665      1.00000
      5       1.3551      1.00000
      6       3.2459     -0.00008
      7       4.6421     -0.00000
      8       5.3589     -0.00000
      9       6.3551     -0.00000
     10       6.7222     -0.00000
     11       7.3907     -0.00000
     12       8.0820     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0301      1.00000
      2      -6.5718      1.00000
      3      -4.6701      1.00000
      4      -1.7665      1.00000
      5       1.3551      1.00000
      6       3.2459     -0.00008
      7       4.6421     -0.00000
      8       5.3589     -0.00000
      9       6.3551     -0.00000
     10       6.7222     -0.00000
     11       7.3907     -0.00000
     12       8.0820     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0301      1.00000
      2      -6.5718      1.00000
      3      -4.6701      1.00000
      4      -1.7665      1.00000
      5       1.3551      1.00000
      6       3.2459     -0.00008
      7       4.6421     -0.00000
      8       5.3589     -0.00000
      9       6.3551     -0.00000
     10       6.7222     -0.00000
     11       7.3907     -0.00000
     12       8.0820     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2043      1.00000
      2      -3.7375      1.00000
      3      -1.8898      1.00000
      4      -1.4564      1.00000
      5      -0.0587      1.00000
      6       1.2491      1.00000
      7       2.1146      1.00066
      8       4.1688     -0.00000
      9       4.7371     -0.00000
     10       5.9082     -0.00000
     11       7.1295     -0.00000
     12       7.8069     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2043      1.00000
      2      -3.7375      1.00000
      3      -1.8898      1.00000
      4      -1.4564      1.00000
      5      -0.0587      1.00000
      6       1.2491      1.00000
      7       2.1146      1.00066
      8       4.1688     -0.00000
      9       4.7371     -0.00000
     10       5.9082     -0.00000
     11       7.1295     -0.00000
     12       7.8069     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2043      1.00000
      2      -3.7375      1.00000
      3      -1.8898      1.00000
      4      -1.4564      1.00000
      5      -0.0587      1.00000
      6       1.2491      1.00000
      7       2.1146      1.00066
      8       4.1688     -0.00000
      9       4.7371     -0.00000
     10       5.9082     -0.00000
     11       7.1295     -0.00000
     12       7.8069     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2043      1.00000
      2      -3.7375      1.00000
      3      -1.8898      1.00000
      4      -1.4564      1.00000
      5      -0.0587      1.00000
      6       1.2491      1.00000
      7       2.1146      1.00066
      8       4.1688     -0.00000
      9       4.7371     -0.00000
     10       5.9082     -0.00000
     11       7.1295     -0.00000
     12       7.8069     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2043      1.00000
      2      -3.7375      1.00000
      3      -1.8898      1.00000
      4      -1.4564      1.00000
      5      -0.0587      1.00000
      6       1.2491      1.00000
      7       2.1146      1.00066
      8       4.1688     -0.00000
      9       4.7371     -0.00000
     10       5.9082     -0.00000
     11       7.1295     -0.00000
     12       7.8069     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2043      1.00000
      2      -3.7375      1.00000
      3      -1.8898      1.00000
      4      -1.4564      1.00000
      5      -0.0587      1.00000
      6       1.2491      1.00000
      7       2.1146      1.00066
      8       4.1688     -0.00000
      9       4.7371     -0.00000
     10       5.9082     -0.00000
     11       7.1295     -0.00000
     12       7.8069     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6814      1.00000
      2      -4.2073      1.00000
      3      -2.3276      1.00000
      4       0.3997      1.00000
      5       1.6238      1.00000
      6       1.9239      1.00000
      7       3.1640     -0.00065
      8       3.4355     -0.00000
      9       4.0898     -0.00000
     10       4.8421     -0.00000
     11       5.6535     -0.00000
     12       7.3866     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6814      1.00000
      2      -4.2073      1.00000
      3      -2.3276      1.00000
      4       0.3997      1.00000
      5       1.6238      1.00000
      6       1.9239      1.00000
      7       3.1640     -0.00065
      8       3.4355     -0.00000
      9       4.0898     -0.00000
     10       4.8421     -0.00000
     11       5.6535     -0.00000
     12       7.3866     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6814      1.00000
      2      -4.2073      1.00000
      3      -2.3276      1.00000
      4       0.3997      1.00000
      5       1.6238      1.00000
      6       1.9239      1.00000
      7       3.1640     -0.00065
      8       3.4355     -0.00000
      9       4.0898     -0.00000
     10       4.8421     -0.00000
     11       5.6535     -0.00000
     12       7.3866     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4193      1.00000
      2      -2.3690      1.00000
      3      -0.9747      1.00000
      4      -0.9334      1.00000
      5       0.5619      1.00000
      6       1.2447      1.00000
      7       1.4082      1.00000
      8       2.5312      0.89207
      9       4.1867     -0.00000
     10       4.3095     -0.00000
     11       5.0673     -0.00000
     12       6.6699     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4193      1.00000
      2      -2.3690      1.00000
      3      -0.9747      1.00000
      4      -0.9334      1.00000
      5       0.5619      1.00000
      6       1.2447      1.00000
      7       1.4082      1.00000
      8       2.5312      0.89206
      9       4.1867     -0.00000
     10       4.3095     -0.00000
     11       5.0673     -0.00000
     12       6.6699     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4193      1.00000
      2      -2.3690      1.00000
      3      -0.9747      1.00000
      4      -0.9334      1.00000
      5       0.5619      1.00000
      6       1.2447      1.00000
      7       1.4082      1.00000
      8       2.5311      0.89207
      9       4.1867     -0.00000
     10       4.3095     -0.00000
     11       5.0673     -0.00000
     12       6.6699     -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
  8.081  13.796   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.796  23.545   0.000  -0.004  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.004   0.000   1.881   0.000   0.000   5.472   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.469
  0.000   0.000   5.469   0.000   0.000  15.774   0.000   0.000
 -0.006  -0.010   0.000   5.472   0.000   0.000  15.782  -0.000
 -0.000  -0.000   0.000   0.000   5.469   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.081  13.796   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.796  23.545   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.774  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
118.397 -63.218  -0.000  -0.491   0.000   0.000   0.041  -0.000
-63.218  33.756   0.000   0.253  -0.000  -0.000  -0.020   0.000
 -0.000   0.000   2.101   0.000  -0.000  -0.326  -0.000   0.000
 -0.491   0.253   0.000   1.585  -0.000  -0.000  -0.244   0.000
  0.000  -0.000  -0.000  -0.000   2.101   0.000   0.000  -0.326
  0.000  -0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
  0.041  -0.020  -0.000  -0.244   0.000   0.000   0.038  -0.000
 -0.000   0.000   0.000   0.000  -0.326  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -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
  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      0.0009: real time      0.0009
    FORHF :  cpu time     29.4874: real time     29.5913
    FORNL :  cpu time      0.1787: real time      0.1799
    FORCOR:  cpu time      1.1988: real time      1.2015
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.444E-06 -.336E-05 0.156E+03   0.445E-13 0.301E-13 -.155E+03   0.824E-06 0.314E-05 -.675E+00
   0.201E-05 -.775E-06 0.547E+02   -.159E-12 -.980E-13 -.539E+02   -.201E-05 0.674E-06 -.833E+00
   0.105E-05 0.186E-05 -.546E+02   0.156E-12 0.941E-13 0.538E+02   -.946E-06 -.124E-05 0.805E+00
   -.187E-05 0.147E-06 -.156E+03   -.366E-13 -.268E-13 0.155E+03   0.144E-05 0.190E-06 0.709E+00
 -----------------------------------------------------------------------------------------------
   0.148E-05 -.188E-05 -.442E-02   0.416E-14 -.674E-15 0.000E+00   -.688E-06 0.276E-05 0.618E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.098505
      1.42873      0.82488      2.37403        -0.000000     -0.000000     -0.003181
      2.85746      1.64976      4.62518         0.000000      0.000001     -0.011300
      0.00000      0.00000      6.99352        -0.000001      0.000000     -0.084024
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.002023


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97679993 eV

  energy  without entropy=      -10.97221629  energy(sigma->0) =      -10.97527205
 
 d Force = 0.4959054E-02[ 0.629E-03, 0.929E-02]  d Energy = 0.5163210E-02-0.204E-03
 d Force =-0.3070496E+01[-0.309E+01,-0.305E+01]  d Ewald  =-0.3070529E+01 0.334E-04


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


    POTLOK:  cpu time      1.1981: real time      1.2009


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.347E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.9869
 eigenvalue spectrum of G is  1.9869


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


    WAVPRE:  cpu time      0.0035: real time      0.0566
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0167: real time      0.0168
    POTLOK:  cpu time      1.1983: real time      1.2010
    EDDIAG:  cpu time     40.2343: real time     40.3951
    CHARGE:  cpu time      0.0738: real time      0.0742
 writing wavefunctions
     LOOP+:  cpu time    695.2999: real time    698.0576


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


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7933: real time      0.7948
    TRIAL :  cpu time     40.2622: real time     40.4178
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     41.5417: real time     41.7795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3527401E-04  (-0.2595608E-03)
 number of electron      12.0000000 magnetization      -0.0000412
 augmentation part       -0.0017122 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.47017961
  -Hartree energ DENC   =      -515.70771852
  -exchange      EXHF   =        26.59137757
  -V(xc)+E(xc)   XCENC  =       -66.87207503
  PAW double counting   =     82289.73641481   -82208.97724598
  entropy T*S    EENTRO =        -0.00419659
  eigenvalues    EBANDS =       -34.12285919
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97675614 eV

  energy without entropy =      -10.97255955  energy(sigma->0) =      -10.97535728
  exchange ACFDT corr.  =        -0.00539556  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7927: real time      0.7941
    TRIAL :  cpu time     40.2929: real time     40.4486
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.5713: real time     41.7299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1871859E-03  (-0.1324953E-03)
 number of electron      12.0000000 magnetization      -0.0000406
 augmentation part       -0.0017096 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.47017961
  -Hartree energ DENC   =      -515.92850090
  -exchange      EXHF   =        26.59300761
  -V(xc)+E(xc)   XCENC  =       -66.87153869
  PAW double counting   =     82293.41242916   -82212.65329569
  entropy T*S    EENTRO =        -0.00413205
  eigenvalues    EBANDS =       -33.90446100
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97694333 eV

  energy without entropy =      -10.97281128  energy(sigma->0) =      -10.97556598
  exchange ACFDT corr.  =        -0.00533191  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7928: real time      0.7942
    TRIAL :  cpu time     40.3085: real time     40.4632
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     41.5865: real time     41.7441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8396527E-04  (-0.6001020E-04)
 number of electron      12.0000000 magnetization      -0.0000399
 augmentation part       -0.0017041 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.47017961
  -Hartree energ DENC   =      -516.09772241
  -exchange      EXHF   =        26.59441860
  -V(xc)+E(xc)   XCENC  =       -66.87107111
  PAW double counting   =     82299.38791949   -82218.62881058
  entropy T*S    EENTRO =        -0.00409816
  eigenvalues    EBANDS =       -33.73724200
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97702729 eV

  energy without entropy =      -10.97292913  energy(sigma->0) =      -10.97566124
  exchange ACFDT corr.  =        -0.00526988  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7924: real time      0.7940
    TRIAL :  cpu time     40.3044: real time     40.4603
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     41.5826: real time     41.7415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4284597E-04  (-0.4160431E-04)
 number of electron      12.0000000 magnetization      -0.0000392
 augmentation part       -0.0016971 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.47017961
  -Hartree energ DENC   =      -516.12080100
  -exchange      EXHF   =        26.59489084
  -V(xc)+E(xc)   XCENC  =       -66.87091526
  PAW double counting   =     82305.96470785   -82225.20556351
  entropy T*S    EENTRO =        -0.00408920
  eigenvalues    EBANDS =       -33.71490367
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97707014 eV

  energy without entropy =      -10.97298094  energy(sigma->0) =      -10.97570707
  exchange ACFDT corr.  =        -0.00523721  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4090: real time      0.4103
    SETDIJ:  cpu time      0.7926: real time      0.7940
    TRIAL :  cpu time     40.1405: real time     40.2945
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0741: real time      0.0745
    --------------------------------------------
      LOOP:  cpu time     41.4177: real time     41.5749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3053860E-04  (-0.2295815E-04)
 number of electron      12.0000000 magnetization      -0.0000384
 augmentation part       -0.0016908 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.47017961
  -Hartree energ DENC   =      -516.05682441
  -exchange      EXHF   =        26.59468604
  -V(xc)+E(xc)   XCENC  =       -66.87098905
  PAW double counting   =     82312.57485433   -82231.81569020
  entropy T*S    EENTRO =        -0.00408771
  eigenvalues    EBANDS =       -33.77866095
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97710068 eV

  energy without entropy =      -10.97301297  energy(sigma->0) =      -10.97573811
  exchange ACFDT corr.  =        -0.00522782  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4087: real time      0.4098
    SETDIJ:  cpu time      0.7926: real time      0.7940
    TRIAL :  cpu time     40.3193: real time     40.4745
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     41.5968: real time     41.7550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1601295E-04  (-0.1268028E-04)
 number of electron      12.0000000 magnetization      -0.0000377
 augmentation part       -0.0016862 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.47017961
  -Hartree energ DENC   =      -516.00086005
  -exchange      EXHF   =        26.59437638
  -V(xc)+E(xc)   XCENC  =       -66.87109944
  PAW double counting   =     82318.54728864   -82237.78808919
  entropy T*S    EENTRO =        -0.00408269
  eigenvalues    EBANDS =       -33.83425809
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97711669 eV

  energy without entropy =      -10.97303400  energy(sigma->0) =      -10.97575580
  exchange ACFDT corr.  =        -0.00522481  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4088: real time      0.4100
    SETDIJ:  cpu time      0.7929: real time      0.7944
    TRIAL :  cpu time     40.2112: real time     40.3661
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     41.4887: real time     41.6467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1007467E-04  (-0.9214088E-05)
 number of electron      12.0000000 magnetization      -0.0000369
 augmentation part       -0.0016833 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.47017961
  -Hartree energ DENC   =      -515.99278553
  -exchange      EXHF   =        26.59427003
  -V(xc)+E(xc)   XCENC  =       -66.87114297
  PAW double counting   =     82323.72763904   -82242.96844630
  entropy T*S    EENTRO =        -0.00407312
  eigenvalues    EBANDS =       -33.84219111
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97712677 eV

  energy without entropy =      -10.97305365  energy(sigma->0) =      -10.97576906
  exchange ACFDT corr.  =        -0.00521796  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4090: real time      0.4103
    SETDIJ:  cpu time      0.7931: real time      0.7946
    TRIAL :  cpu time     40.3545: real time     40.5093
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.2892: real time     40.4430
    CHARGE:  cpu time      0.0741: real time      0.0745
    --------------------------------------------
      LOOP:  cpu time     81.9215: real time     82.2333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7003449E-05  (-0.4606425E-05)
 number of electron      12.0000000 magnetization      -0.0000361
 augmentation part       -0.0016814 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.47017961
  -Hartree energ DENC   =      -516.01238087
  -exchange      EXHF   =        26.59441673
  -V(xc)+E(xc)   XCENC  =       -66.87113073
  PAW double counting   =     82327.69556378   -82246.93637828
  entropy T*S    EENTRO =        -0.00406220
  eigenvalues    EBANDS =       -33.82267697
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97713377 eV

  energy without entropy =      -10.97307158  energy(sigma->0) =      -10.97577971
  exchange ACFDT corr.  =        -0.00520682  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8634


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3069       2 -70.2844       3 -70.2846       4 -70.3041
 
 
 
 E-fermi :   2.6396     XC(G=0):  -4.7701     alpha+bet : -8.1680

 Fermi energy:         2.6395529063

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3112      1.00000
      2      -9.8682      1.00000
      3      -7.9599      1.00000
      4      -5.0707      1.00000
      5      -1.7881      1.00000
      6       2.3545      1.03041
      7       4.4905     -0.00000
      8       6.5440     -0.00000
      9       6.6821     -0.00000
     10      10.7474      0.00000
     11      10.9470      0.00000
     12      15.5734      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8437      1.00000
      2      -9.3991      1.00000
      3      -7.4908      1.00000
      4      -4.5955      1.00000
      5      -1.3270      1.00000
      6       2.7785      0.04523
      7       4.8810     -0.00000
      8       6.9230     -0.00000
      9       7.0533     -0.00000
     10      10.6956      0.00000
     11      11.1397      0.00000
     12      11.3575      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8437      1.00000
      2      -9.3991      1.00000
      3      -7.4908      1.00000
      4      -4.5955      1.00000
      5      -1.3270      1.00000
      6       2.7785      0.04523
      7       4.8810     -0.00000
      8       6.9230     -0.00000
      9       7.0533     -0.00000
     10      10.6956      0.00000
     11      11.1396      0.00000
     12      11.3575      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8437      1.00000
      2      -9.3991      1.00000
      3      -7.4908      1.00000
      4      -4.5955      1.00000
      5      -1.3270      1.00000
      6       2.7785      0.04523
      7       4.8810     -0.00000
      8       6.9230     -0.00000
      9       7.0533     -0.00000
     10      10.6956      0.00000
     11      11.1397      0.00000
     12      11.3575      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4397      1.00000
      2      -7.9892      1.00000
      3      -6.0809      1.00000
      4      -3.1719      1.00000
      5       0.0490      1.00000
      6       3.9116     -0.00000
      7       5.4601     -0.00000
      8       6.2044     -0.00000
      9       6.8839     -0.00000
     10       8.0812     -0.00000
     11       8.2324      0.00000
     12       8.6489      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4397      1.00000
      2      -7.9892      1.00000
      3      -6.0809      1.00000
      4      -3.1719      1.00000
      5       0.0490      1.00000
      6       3.9116     -0.00000
      7       5.4601     -0.00000
      8       6.2044     -0.00000
      9       6.8839     -0.00000
     10       8.0812     -0.00000
     11       8.2324      0.00000
     12       8.6489      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4397      1.00000
      2      -7.9892      1.00000
      3      -6.0809      1.00000
      4      -3.1719      1.00000
      5       0.0490      1.00000
      6       3.9116     -0.00000
      7       5.4601     -0.00000
      8       6.2044     -0.00000
      9       6.8839     -0.00000
     10       8.0812     -0.00000
     11       8.2324      0.00000
     12       8.6489      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0910      1.00000
      2      -5.6304      1.00000
      3      -3.7295      1.00000
      4      -0.8982      1.00000
      5       0.4554      1.00000
      6       1.9215      1.00000
      7       2.6276      0.55133
      8       3.8505     -0.00000
      9       6.0914     -0.00000
     10       6.6228     -0.00000
     11       8.0318     -0.00000
     12       9.2382      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0910      1.00000
      2      -5.6304      1.00000
      3      -3.7295      1.00000
      4      -0.8982      1.00000
      5       0.4554      1.00000
      6       1.9215      1.00000
      7       2.6276      0.55132
      8       3.8505     -0.00000
      9       6.0914     -0.00000
     10       6.6228     -0.00000
     11       8.0318     -0.00000
     12       9.2209      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0910      1.00000
      2      -5.6304      1.00000
      3      -3.7295      1.00000
      4      -0.8982      1.00000
      5       0.4554      1.00000
      6       1.9215      1.00000
      7       2.6276      0.55132
      8       3.8505     -0.00000
      9       6.0914     -0.00000
     10       6.6228     -0.00000
     11       8.0318     -0.00000
     12       9.2227      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8051      1.00000
      2      -3.7647      1.00000
      3      -2.3976      1.00000
      4      -2.3136      1.00000
      5      -0.7561      1.00000
      6       0.0567      1.00000
      7       2.4210      1.03237
      8       2.8702     -0.03449
      9       5.3135     -0.00000
     10       5.7901     -0.00000
     11       8.5751      0.00000
     12       9.1326      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8051      1.00000
      2      -3.7647      1.00000
      3      -2.3976      1.00000
      4      -2.3136      1.00000
      5      -0.7561      1.00000
      6       0.0567      1.00000
      7       2.4210      1.03237
      8       2.8702     -0.03449
      9       5.3135     -0.00000
     10       5.7901     -0.00000
     11       8.5751      0.00000
     12       9.1482      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8051      1.00000
      2      -3.7647      1.00000
      3      -2.3976      1.00000
      4      -2.3136      1.00000
      5      -0.7561      1.00000
      6       0.0567      1.00000
      7       2.4210      1.03237
      8       2.8702     -0.03449
      9       5.3135     -0.00000
     10       5.7901     -0.00000
     11       8.5751      0.00000
     12       9.2174      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9082      1.00000
      2      -8.4596      1.00000
      3      -6.5513      1.00000
      4      -3.6457      1.00000
      5      -0.4059      1.00000
      6       3.5863     -0.00000
      7       5.6339     -0.00000
      8       7.5609     -0.00000
      9       7.6130     -0.00000
     10       8.6751      0.00000
     11       8.7049      0.00000
     12       9.6349      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9082      1.00000
      2      -8.4596      1.00000
      3      -6.5513      1.00000
      4      -3.6457      1.00000
      5      -0.4059      1.00000
      6       3.5863     -0.00000
      7       5.6339     -0.00000
      8       7.5609     -0.00000
      9       7.6130     -0.00000
     10       8.6751      0.00000
     11       8.7049      0.00000
     12       9.6349      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9082      1.00000
      2      -8.4596      1.00000
      3      -6.5513      1.00000
      4      -3.6457      1.00000
      5      -0.4059      1.00000
      6       3.5863     -0.00000
      7       5.6339     -0.00000
      8       7.5609     -0.00000
      9       7.6130     -0.00000
     10       8.6751      0.00000
     11       8.7049      0.00000
     12       9.6350      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0335      1.00000
      2      -6.5748      1.00000
      3      -4.6684      1.00000
      4      -1.7626      1.00000
      5       1.3563      1.00000
      6       3.2434     -0.00008
      7       4.6396     -0.00000
      8       5.3628     -0.00000
      9       6.3564     -0.00000
     10       6.7207     -0.00000
     11       7.3917     -0.00000
     12       8.0802     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0335      1.00000
      2      -6.5748      1.00000
      3      -4.6684      1.00000
      4      -1.7626      1.00000
      5       1.3563      1.00000
      6       3.2434     -0.00008
      7       4.6396     -0.00000
      8       5.3628     -0.00000
      9       6.3564     -0.00000
     10       6.7207     -0.00000
     11       7.3917     -0.00000
     12       8.0802     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0335      1.00000
      2      -6.5748      1.00000
      3      -4.6684      1.00000
      4      -1.7626      1.00000
      5       1.3563      1.00000
      6       3.2434     -0.00008
      7       4.6396     -0.00000
      8       5.3628     -0.00000
      9       6.3564     -0.00000
     10       6.7207     -0.00000
     11       7.3917     -0.00000
     12       8.0802     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0335      1.00000
      2      -6.5748      1.00000
      3      -4.6684      1.00000
      4      -1.7626      1.00000
      5       1.3563      1.00000
      6       3.2434     -0.00008
      7       4.6396     -0.00000
      8       5.3628     -0.00000
      9       6.3564     -0.00000
     10       6.7207     -0.00000
     11       7.3917     -0.00000
     12       8.0802     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0335      1.00000
      2      -6.5748      1.00000
      3      -4.6684      1.00000
      4      -1.7626      1.00000
      5       1.3563      1.00000
      6       3.2434     -0.00008
      7       4.6396     -0.00000
      8       5.3628     -0.00000
      9       6.3564     -0.00000
     10       6.7207     -0.00000
     11       7.3917     -0.00000
     12       8.0802     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0335      1.00000
      2      -6.5748      1.00000
      3      -4.6684      1.00000
      4      -1.7626      1.00000
      5       1.3563      1.00000
      6       3.2434     -0.00008
      7       4.6396     -0.00000
      8       5.3628     -0.00000
      9       6.3564     -0.00000
     10       6.7207     -0.00000
     11       7.3917     -0.00000
     12       8.0802     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2077      1.00000
      2      -3.7408      1.00000
      3      -1.8886      1.00000
      4      -1.4597      1.00000
      5      -0.0611      1.00000
      6       1.2522      1.00000
      7       2.1162      1.00067
      8       4.1701     -0.00000
      9       4.7398     -0.00000
     10       5.9061     -0.00000
     11       7.1288     -0.00000
     12       7.8069     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2077      1.00000
      2      -3.7408      1.00000
      3      -1.8886      1.00000
      4      -1.4597      1.00000
      5      -0.0611      1.00000
      6       1.2522      1.00000
      7       2.1162      1.00067
      8       4.1701     -0.00000
      9       4.7398     -0.00000
     10       5.9061     -0.00000
     11       7.1288     -0.00000
     12       7.8069     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2077      1.00000
      2      -3.7408      1.00000
      3      -1.8886      1.00000
      4      -1.4597      1.00000
      5      -0.0611      1.00000
      6       1.2522      1.00000
      7       2.1162      1.00067
      8       4.1701     -0.00000
      9       4.7398     -0.00000
     10       5.9061     -0.00000
     11       7.1288     -0.00000
     12       7.8069     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2077      1.00000
      2      -3.7408      1.00000
      3      -1.8886      1.00000
      4      -1.4597      1.00000
      5      -0.0611      1.00000
      6       1.2522      1.00000
      7       2.1162      1.00067
      8       4.1701     -0.00000
      9       4.7398     -0.00000
     10       5.9061     -0.00000
     11       7.1288     -0.00000
     12       7.8069     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2077      1.00000
      2      -3.7408      1.00000
      3      -1.8886      1.00000
      4      -1.4597      1.00000
      5      -0.0611      1.00000
      6       1.2522      1.00000
      7       2.1162      1.00067
      8       4.1701     -0.00000
      9       4.7398     -0.00000
     10       5.9061     -0.00000
     11       7.1288     -0.00000
     12       7.8069     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2077      1.00000
      2      -3.7408      1.00000
      3      -1.8886      1.00000
      4      -1.4597      1.00000
      5      -0.0611      1.00000
      6       1.2522      1.00000
      7       2.1162      1.00067
      8       4.1701     -0.00000
      9       4.7398     -0.00000
     10       5.9061     -0.00000
     11       7.1288     -0.00000
     12       7.8069     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6849      1.00000
      2      -4.2105      1.00000
      3      -2.3261      1.00000
      4       0.4025      1.00000
      5       1.6202      1.00000
      6       1.9213      1.00000
      7       3.1619     -0.00070
      8       3.4327     -0.00000
      9       4.0905     -0.00000
     10       4.8432     -0.00000
     11       5.6557     -0.00000
     12       7.3909     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6849      1.00000
      2      -4.2105      1.00000
      3      -2.3261      1.00000
      4       0.4025      1.00000
      5       1.6202      1.00000
      6       1.9213      1.00000
      7       3.1619     -0.00070
      8       3.4327     -0.00000
      9       4.0905     -0.00000
     10       4.8432     -0.00000
     11       5.6557     -0.00000
     12       7.3909     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6849      1.00000
      2      -4.2105      1.00000
      3      -2.3261      1.00000
      4       0.4025      1.00000
      5       1.6202      1.00000
      6       1.9213      1.00000
      7       3.1619     -0.00070
      8       3.4327     -0.00000
      9       4.0905     -0.00000
     10       4.8432     -0.00000
     11       5.6557     -0.00000
     12       7.3909     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4231      1.00000
      2      -2.3722      1.00000
      3      -0.9788      1.00000
      4      -0.9363      1.00000
      5       0.5627      1.00000
      6       1.2415      1.00000
      7       1.4100      1.00000
      8       2.5290      0.89877
      9       4.1902     -0.00000
     10       4.3122     -0.00000
     11       5.0695     -0.00000
     12       6.6712     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4231      1.00000
      2      -2.3722      1.00000
      3      -0.9788      1.00000
      4      -0.9363      1.00000
      5       0.5627      1.00000
      6       1.2415      1.00000
      7       1.4100      1.00000
      8       2.5290      0.89877
      9       4.1902     -0.00000
     10       4.3122     -0.00000
     11       5.0695     -0.00000
     12       6.6712     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4231      1.00000
      2      -2.3722      1.00000
      3      -0.9788      1.00000
      4      -0.9363      1.00000
      5       0.5627      1.00000
      6       1.2415      1.00000
      7       1.4100      1.00000
      8       2.5290      0.89877
      9       4.1903     -0.00000
     10       4.3122     -0.00000
     11       5.0695     -0.00000
     12       6.6712     -0.00000
 Fermi energy:         2.6395529063

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3113      1.00000
      2      -9.8682      1.00000
      3      -7.9599      1.00000
      4      -5.0707      1.00000
      5      -1.7882      1.00000
      6       2.3545      1.03040
      7       4.4905     -0.00000
      8       6.5440     -0.00000
      9       6.6821     -0.00000
     10      10.7474      0.00000
     11      10.9470      0.00000
     12      15.6204      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8437      1.00000
      2      -9.3991      1.00000
      3      -7.4908      1.00000
      4      -4.5955      1.00000
      5      -1.3270      1.00000
      6       2.7784      0.04535
      7       4.8810     -0.00000
      8       6.9230     -0.00000
      9       7.0533     -0.00000
     10      10.6956      0.00000
     11      11.1397      0.00000
     12      11.3575      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8437      1.00000
      2      -9.3991      1.00000
      3      -7.4908      1.00000
      4      -4.5955      1.00000
      5      -1.3270      1.00000
      6       2.7784      0.04535
      7       4.8810     -0.00000
      8       6.9230     -0.00000
      9       7.0533     -0.00000
     10      10.6956      0.00000
     11      11.1397      0.00000
     12      11.3575      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8437      1.00000
      2      -9.3991      1.00000
      3      -7.4908      1.00000
      4      -4.5955      1.00000
      5      -1.3270      1.00000
      6       2.7784      0.04535
      7       4.8810     -0.00000
      8       6.9230     -0.00000
      9       7.0533     -0.00000
     10      10.6956      0.00000
     11      11.1396      0.00000
     12      11.3575      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4398      1.00000
      2      -7.9892      1.00000
      3      -6.0809      1.00000
      4      -3.1719      1.00000
      5       0.0490      1.00000
      6       3.9115     -0.00000
      7       5.4601     -0.00000
      8       6.2044     -0.00000
      9       6.8839     -0.00000
     10       8.0812     -0.00000
     11       8.2323      0.00000
     12       8.6489      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4398      1.00000
      2      -7.9892      1.00000
      3      -6.0809      1.00000
      4      -3.1719      1.00000
      5       0.0490      1.00000
      6       3.9115     -0.00000
      7       5.4601     -0.00000
      8       6.2044     -0.00000
      9       6.8839     -0.00000
     10       8.0812     -0.00000
     11       8.2323      0.00000
     12       8.6489      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4398      1.00000
      2      -7.9892      1.00000
      3      -6.0809      1.00000
      4      -3.1719      1.00000
      5       0.0490      1.00000
      6       3.9115     -0.00000
      7       5.4601     -0.00000
      8       6.2044     -0.00000
      9       6.8839     -0.00000
     10       8.0812     -0.00000
     11       8.2323      0.00000
     12       8.6489      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0911      1.00000
      2      -5.6304      1.00000
      3      -3.7295      1.00000
      4      -0.8982      1.00000
      5       0.4554      1.00000
      6       1.9215      1.00000
      7       2.6275      0.55156
      8       3.8505     -0.00000
      9       6.0914     -0.00000
     10       6.6228     -0.00000
     11       8.0318     -0.00000
     12       9.2149      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0911      1.00000
      2      -5.6304      1.00000
      3      -3.7295      1.00000
      4      -0.8982      1.00000
      5       0.4554      1.00000
      6       1.9215      1.00000
      7       2.6275      0.55157
      8       3.8505     -0.00000
      9       6.0914     -0.00000
     10       6.6228     -0.00000
     11       8.0318     -0.00000
     12       9.2219      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0911      1.00000
      2      -5.6304      1.00000
      3      -3.7295      1.00000
      4      -0.8982      1.00000
      5       0.4554      1.00000
      6       1.9215      1.00000
      7       2.6275      0.55158
      8       3.8505     -0.00000
      9       6.0914     -0.00000
     10       6.6228     -0.00000
     11       8.0318     -0.00000
     12       9.2150      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8051      1.00000
      2      -3.7647      1.00000
      3      -2.3976      1.00000
      4      -2.3137      1.00000
      5      -0.7561      1.00000
      6       0.0567      1.00000
      7       2.4210      1.03238
      8       2.8701     -0.03449
      9       5.3135     -0.00000
     10       5.7900     -0.00000
     11       8.5751      0.00000
     12       9.1538      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8051      1.00000
      2      -3.7647      1.00000
      3      -2.3976      1.00000
      4      -2.3137      1.00000
      5      -0.7561      1.00000
      6       0.0567      1.00000
      7       2.4210      1.03238
      8       2.8701     -0.03449
      9       5.3135     -0.00000
     10       5.7900     -0.00000
     11       8.5751      0.00000
     12       9.1486      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8051      1.00000
      2      -3.7647      1.00000
      3      -2.3976      1.00000
      4      -2.3137      1.00000
      5      -0.7561      1.00000
      6       0.0567      1.00000
      7       2.4210      1.03238
      8       2.8701     -0.03449
      9       5.3135     -0.00000
     10       5.7900     -0.00000
     11       8.5751      0.00000
     12       9.1476      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9082      1.00000
      2      -8.4596      1.00000
      3      -6.5513      1.00000
      4      -3.6457      1.00000
      5      -0.4059      1.00000
      6       3.5863     -0.00000
      7       5.6338     -0.00000
      8       7.5609     -0.00000
      9       7.6130     -0.00000
     10       8.6750      0.00000
     11       8.7049      0.00000
     12       9.6349      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9082      1.00000
      2      -8.4596      1.00000
      3      -6.5513      1.00000
      4      -3.6457      1.00000
      5      -0.4059      1.00000
      6       3.5863     -0.00000
      7       5.6338     -0.00000
      8       7.5609     -0.00000
      9       7.6130     -0.00000
     10       8.6750      0.00000
     11       8.7049      0.00000
     12       9.6349      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9082      1.00000
      2      -8.4596      1.00000
      3      -6.5513      1.00000
      4      -3.6457      1.00000
      5      -0.4059      1.00000
      6       3.5863     -0.00000
      7       5.6338     -0.00000
      8       7.5609     -0.00000
      9       7.6130     -0.00000
     10       8.6750      0.00000
     11       8.7049      0.00000
     12       9.6349      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0335      1.00000
      2      -6.5748      1.00000
      3      -4.6684      1.00000
      4      -1.7626      1.00000
      5       1.3562      1.00000
      6       3.2433     -0.00008
      7       4.6396     -0.00000
      8       5.3628     -0.00000
      9       6.3564     -0.00000
     10       6.7207     -0.00000
     11       7.3917     -0.00000
     12       8.0802     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0335      1.00000
      2      -6.5748      1.00000
      3      -4.6684      1.00000
      4      -1.7626      1.00000
      5       1.3562      1.00000
      6       3.2433     -0.00008
      7       4.6396     -0.00000
      8       5.3628     -0.00000
      9       6.3564     -0.00000
     10       6.7207     -0.00000
     11       7.3917     -0.00000
     12       8.0802     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0335      1.00000
      2      -6.5748      1.00000
      3      -4.6684      1.00000
      4      -1.7626      1.00000
      5       1.3562      1.00000
      6       3.2433     -0.00008
      7       4.6396     -0.00000
      8       5.3628     -0.00000
      9       6.3564     -0.00000
     10       6.7207     -0.00000
     11       7.3917     -0.00000
     12       8.0802     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0335      1.00000
      2      -6.5748      1.00000
      3      -4.6684      1.00000
      4      -1.7626      1.00000
      5       1.3562      1.00000
      6       3.2433     -0.00008
      7       4.6396     -0.00000
      8       5.3628     -0.00000
      9       6.3564     -0.00000
     10       6.7207     -0.00000
     11       7.3917     -0.00000
     12       8.0802     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0335      1.00000
      2      -6.5748      1.00000
      3      -4.6684      1.00000
      4      -1.7626      1.00000
      5       1.3562      1.00000
      6       3.2433     -0.00008
      7       4.6396     -0.00000
      8       5.3628     -0.00000
      9       6.3564     -0.00000
     10       6.7207     -0.00000
     11       7.3917     -0.00000
     12       8.0802     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0335      1.00000
      2      -6.5748      1.00000
      3      -4.6684      1.00000
      4      -1.7626      1.00000
      5       1.3562      1.00000
      6       3.2433     -0.00008
      7       4.6396     -0.00000
      8       5.3628     -0.00000
      9       6.3564     -0.00000
     10       6.7207     -0.00000
     11       7.3917     -0.00000
     12       8.0802     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2077      1.00000
      2      -3.7408      1.00000
      3      -1.8886      1.00000
      4      -1.4598      1.00000
      5      -0.0612      1.00000
      6       1.2522      1.00000
      7       2.1162      1.00067
      8       4.1700     -0.00000
      9       4.7398     -0.00000
     10       5.9061     -0.00000
     11       7.1288     -0.00000
     12       7.8069     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2077      1.00000
      2      -3.7408      1.00000
      3      -1.8886      1.00000
      4      -1.4598      1.00000
      5      -0.0612      1.00000
      6       1.2522      1.00000
      7       2.1162      1.00067
      8       4.1700     -0.00000
      9       4.7398     -0.00000
     10       5.9061     -0.00000
     11       7.1288     -0.00000
     12       7.8069     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2077      1.00000
      2      -3.7408      1.00000
      3      -1.8886      1.00000
      4      -1.4598      1.00000
      5      -0.0612      1.00000
      6       1.2522      1.00000
      7       2.1162      1.00067
      8       4.1700     -0.00000
      9       4.7398     -0.00000
     10       5.9061     -0.00000
     11       7.1288     -0.00000
     12       7.8069     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2077      1.00000
      2      -3.7408      1.00000
      3      -1.8886      1.00000
      4      -1.4598      1.00000
      5      -0.0612      1.00000
      6       1.2522      1.00000
      7       2.1162      1.00067
      8       4.1700     -0.00000
      9       4.7398     -0.00000
     10       5.9061     -0.00000
     11       7.1288     -0.00000
     12       7.8069     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2077      1.00000
      2      -3.7408      1.00000
      3      -1.8886      1.00000
      4      -1.4598      1.00000
      5      -0.0612      1.00000
      6       1.2522      1.00000
      7       2.1162      1.00067
      8       4.1700     -0.00000
      9       4.7398     -0.00000
     10       5.9061     -0.00000
     11       7.1288     -0.00000
     12       7.8069     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2077      1.00000
      2      -3.7408      1.00000
      3      -1.8886      1.00000
      4      -1.4598      1.00000
      5      -0.0612      1.00000
      6       1.2522      1.00000
      7       2.1162      1.00067
      8       4.1700     -0.00000
      9       4.7398     -0.00000
     10       5.9061     -0.00000
     11       7.1288     -0.00000
     12       7.8069     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6849      1.00000
      2      -4.2105      1.00000
      3      -2.3261      1.00000
      4       0.4025      1.00000
      5       1.6202      1.00000
      6       1.9213      1.00000
      7       3.1619     -0.00070
      8       3.4326     -0.00000
      9       4.0904     -0.00000
     10       4.8432     -0.00000
     11       5.6557     -0.00000
     12       7.3909     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6849      1.00000
      2      -4.2105      1.00000
      3      -2.3261      1.00000
      4       0.4025      1.00000
      5       1.6202      1.00000
      6       1.9213      1.00000
      7       3.1619     -0.00070
      8       3.4326     -0.00000
      9       4.0904     -0.00000
     10       4.8432     -0.00000
     11       5.6557     -0.00000
     12       7.3909     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6849      1.00000
      2      -4.2105      1.00000
      3      -2.3261      1.00000
      4       0.4025      1.00000
      5       1.6202      1.00000
      6       1.9213      1.00000
      7       3.1619     -0.00070
      8       3.4326     -0.00000
      9       4.0904     -0.00000
     10       4.8432     -0.00000
     11       5.6557     -0.00000
     12       7.3909     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4232      1.00000
      2      -2.3722      1.00000
      3      -0.9788      1.00000
      4      -0.9363      1.00000
      5       0.5627      1.00000
      6       1.2415      1.00000
      7       1.4100      1.00000
      8       2.5290      0.89879
      9       4.1902     -0.00000
     10       4.3122     -0.00000
     11       5.0695     -0.00000
     12       6.6712     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4232      1.00000
      2      -2.3722      1.00000
      3      -0.9788      1.00000
      4      -0.9363      1.00000
      5       0.5627      1.00000
      6       1.2415      1.00000
      7       1.4100      1.00000
      8       2.5290      0.89879
      9       4.1902     -0.00000
     10       4.3122     -0.00000
     11       5.0695     -0.00000
     12       6.6712     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4232      1.00000
      2      -2.3722      1.00000
      3      -0.9788      1.00000
      4      -0.9363      1.00000
      5       0.5627      1.00000
      6       1.2415      1.00000
      7       1.4100      1.00000
      8       2.5290      0.89879
      9       4.1902     -0.00000
     10       4.3122     -0.00000
     11       5.0695     -0.00000
     12       6.6712     -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
  8.081  13.795  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.795  23.544  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469   0.000   0.000  15.774   0.000   0.000
 -0.006  -0.010   0.000   5.472  -0.000   0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.081  13.795   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.795  23.544   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.774  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
118.439 -63.242  -0.000  -0.496   0.000   0.000   0.042  -0.000
-63.242  33.769   0.000   0.255  -0.000  -0.000  -0.021   0.000
 -0.000   0.000   2.101   0.000  -0.000  -0.326  -0.000   0.000
 -0.496   0.255   0.000   1.584  -0.000  -0.000  -0.244  -0.000
  0.000  -0.000  -0.000  -0.000   2.101   0.000   0.000  -0.326
  0.000  -0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
  0.042  -0.021  -0.000  -0.244   0.000   0.000   0.038  -0.000
 -0.000   0.000   0.000  -0.000  -0.326  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.6129: real time     29.7249
    FORNL :  cpu time      0.1808: real time      0.1821
    FORCOR:  cpu time      1.2002: real time      1.2028
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.163E-07 -.122E-05 0.156E+03   0.385E-13 0.212E-13 -.155E+03   0.376E-07 0.112E-05 -.668E+00
   0.192E-05 0.987E-06 0.548E+02   -.151E-12 -.836E-13 -.540E+02   -.172E-05 -.120E-05 -.824E+00
   -.471E-05 -.948E-05 -.545E+02   0.157E-12 0.873E-13 0.538E+02   0.475E-05 0.975E-05 0.782E+00
   0.458E-07 0.408E-05 -.156E+03   -.413E-13 -.256E-13 0.155E+03   0.643E-07 -.401E-05 0.728E+00
 -----------------------------------------------------------------------------------------------
   -.182E-05 -.529E-05 -.383E-02   0.416E-14 -.674E-15 0.000E+00   0.314E-05 0.566E-05 0.182E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000000      0.098848
      1.42873      0.82488      2.37380         0.000000     -0.000000     -0.001169
      2.85746      1.64976      4.62472        -0.000000      0.000000     -0.024265
      0.00000      0.00000      6.98952         0.000000      0.000000     -0.073414
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.015719


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97713377 eV

  energy  without entropy=      -10.97307158  energy(sigma->0) =      -10.97577971
 
 d Force = 0.3237254E-03[ 0.305E-03, 0.342E-03]  d Energy = 0.3338361E-03-0.101E-04
 d Force =-0.6337486E+00[-0.634E+00,-0.633E+00]  d Ewald  =-0.6337486E+00 0.191E-07


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


    POTLOK:  cpu time      1.1984: real time      1.2009


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.288E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.9501
 eigenvalue spectrum of G is  1.9193  3.9808


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


    WAVPRE:  cpu time      0.0036: real time      0.0670
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0169: real time      0.0169
    POTLOK:  cpu time      1.1979: real time      1.2005
    EDDIAG:  cpu time     40.3439: real time     40.5002
    CHARGE:  cpu time      0.0742: real time      0.0746
 writing wavefunctions
     LOOP+:  cpu time    446.7913: real time    448.7952


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


    POTLOK:  cpu time      0.4088: real time      0.4100
    SETDIJ:  cpu time      0.7953: real time      0.7968
    TRIAL :  cpu time     40.3722: real time     40.5261
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     41.6546: real time     41.8121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5543504E-02  (-0.3937437E-02)
 number of electron      12.0000000 magnetization      -0.0000294
 augmentation part       -0.0016704 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.58172176
  -Hartree energ DENC   =      -517.95432062
  -exchange      EXHF   =        26.60949493
  -V(xc)+E(xc)   XCENC  =       -66.86649686
  PAW double counting   =     82241.17229506   -82160.41444915
  entropy T*S    EENTRO =        -0.00288023
  eigenvalues    EBANDS =       -35.00618859
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97158326 eV

  energy without entropy =      -10.96870303  energy(sigma->0) =      -10.97062319
  exchange ACFDT corr.  =        -0.00425474  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4089: real time      0.4100
    SETDIJ:  cpu time      0.7929: real time      0.7943
    TRIAL :  cpu time     40.2179: real time     40.3730
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.4961: real time     41.6541

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2964956E-02  (-0.2286145E-02)
 number of electron      12.0000000 magnetization      -0.0000286
 augmentation part       -0.0016576 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.58172176
  -Hartree energ DENC   =      -518.78125622
  -exchange      EXHF   =        26.61552152
  -V(xc)+E(xc)   XCENC  =       -66.86456643
  PAW double counting   =     82238.85121433   -82158.09351391
  entropy T*S    EENTRO =        -0.00270098
  eigenvalues    EBANDS =       -34.19022219
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97454822 eV

  energy without entropy =      -10.97184723  energy(sigma->0) =      -10.97364789
  exchange ACFDT corr.  =        -0.00406957  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7933: real time      0.7948
    TRIAL :  cpu time     40.5362: real time     40.6925
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.8149: real time     41.9744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1549511E-02  (-0.1124179E-02)
 number of electron      12.0000000 magnetization      -0.0000278
 augmentation part       -0.0016341 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.58172176
  -Hartree energ DENC   =      -519.40288249
  -exchange      EXHF   =        26.62077067
  -V(xc)+E(xc)   XCENC  =       -66.86287689
  PAW double counting   =     82241.63765878   -82160.88012651
  entropy T*S    EENTRO =        -0.00261599
  eigenvalues    EBANDS =       -33.57709522
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97609773 eV

  energy without entropy =      -10.97348174  energy(sigma->0) =      -10.97522573
  exchange ACFDT corr.  =        -0.00392288  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4090: real time      0.4102
    SETDIJ:  cpu time      0.7938: real time      0.7953
    TRIAL :  cpu time     40.3114: real time     40.4666
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.5902: real time     41.7485

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8710806E-03  (-0.8006250E-03)
 number of electron      12.0000000 magnetization      -0.0000270
 augmentation part       -0.0016061 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.58172176
  -Hartree energ DENC   =      -519.47143396
  -exchange      EXHF   =        26.62261350
  -V(xc)+E(xc)   XCENC  =       -66.86230945
  PAW double counting   =     82248.18131385   -82167.42367178
  entropy T*S    EENTRO =        -0.00260022
  eigenvalues    EBANDS =       -33.51201990
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97696881 eV

  energy without entropy =      -10.97436859  energy(sigma->0) =      -10.97610207
  exchange ACFDT corr.  =        -0.00384765  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7924: real time      0.7939
    TRIAL :  cpu time     40.3493: real time     40.5047
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     41.6270: real time     41.7854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6088536E-03  (-0.4130874E-03)
 number of electron      12.0000000 magnetization      -0.0000262
 augmentation part       -0.0015811 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.58172176
  -Hartree energ DENC   =      -519.21940920
  -exchange      EXHF   =        26.62201249
  -V(xc)+E(xc)   XCENC  =       -66.86254635
  PAW double counting   =     82256.72095064   -82175.96316046
  entropy T*S    EENTRO =        -0.00259872
  eigenvalues    EBANDS =       -33.76397947
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97757766 eV

  energy without entropy =      -10.97497895  energy(sigma->0) =      -10.97671142
  exchange ACFDT corr.  =        -0.00383215  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7923: real time      0.7938
    TRIAL :  cpu time     40.4066: real time     40.5600
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     41.6844: real time     41.8409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3015923E-03  (-0.2293131E-03)
 number of electron      12.0000000 magnetization      -0.0000254
 augmentation part       -0.0015627 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.58172176
  -Hartree energ DENC   =      -519.00769505
  -exchange      EXHF   =        26.62103488
  -V(xc)+E(xc)   XCENC  =       -66.86290144
  PAW double counting   =     82265.76740499   -82185.00949566
  entropy T*S    EENTRO =        -0.00258096
  eigenvalues    EBANDS =       -33.97478318
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97787926 eV

  energy without entropy =      -10.97529830  energy(sigma->0) =      -10.97701894
  exchange ACFDT corr.  =        -0.00382787  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4095: real time      0.4106
    SETDIJ:  cpu time      0.7922: real time      0.7937
    TRIAL :  cpu time     40.3450: real time     40.4981
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     41.6225: real time     41.7785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1847952E-03  (-0.1583928E-03)
 number of electron      12.0000000 magnetization      -0.0000246
 augmentation part       -0.0015500 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.58172176
  -Hartree energ DENC   =      -518.98149701
  -exchange      EXHF   =        26.62074999
  -V(xc)+E(xc)   XCENC  =       -66.86301834
  PAW double counting   =     82274.12212686   -82193.36414101
  entropy T*S    EENTRO =        -0.00254881
  eigenvalues    EBANDS =       -34.00085850
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97806405 eV

  energy without entropy =      -10.97551525  energy(sigma->0) =      -10.97721445
  exchange ACFDT corr.  =        -0.00380871  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4090: real time      0.4101
    SETDIJ:  cpu time      0.7925: real time      0.7939
    TRIAL :  cpu time     40.2963: real time     40.4497
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     41.5735: real time     41.7299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1239097E-03  (-0.8583391E-04)
 number of electron      12.0000000 magnetization      -0.0000238
 augmentation part       -0.0015414 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.58172176
  -Hartree energ DENC   =      -519.05987164
  -exchange      EXHF   =        26.62099908
  -V(xc)+E(xc)   XCENC  =       -66.86295393
  PAW double counting   =     82281.42761244   -82200.66961560
  entropy T*S    EENTRO =        -0.00251538
  eigenvalues    EBANDS =       -33.92296442
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97818796 eV

  energy without entropy =      -10.97567258  energy(sigma->0) =      -10.97734950
  exchange ACFDT corr.  =        -0.00377717  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4091: real time      0.4102
    SETDIJ:  cpu time      0.7918: real time      0.7933
    TRIAL :  cpu time     40.2376: real time     40.3903
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     41.5142: real time     41.6700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6834450E-04  (-0.5529307E-04)
 number of electron      12.0000000 magnetization      -0.0000231
 augmentation part       -0.0015347 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.58172176
  -Hartree energ DENC   =      -519.12241973
  -exchange      EXHF   =        26.62130530
  -V(xc)+E(xc)   XCENC  =       -66.86287006
  PAW double counting   =     82287.46534605   -82206.70733256
  entropy T*S    EENTRO =        -0.00248790
  eigenvalues    EBANDS =       -33.86092485
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97825631 eV

  energy without entropy =      -10.97576840  energy(sigma->0) =      -10.97742700
  exchange ACFDT corr.  =        -0.00374523  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4094: real time      0.4105
    SETDIJ:  cpu time      0.7916: real time      0.7931
    TRIAL :  cpu time     40.4076: real time     40.5644
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0745
    --------------------------------------------
      LOOP:  cpu time     41.6843: real time     41.8440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4764217E-04  (-0.3901761E-04)
 number of electron      12.0000000 magnetization      -0.0000224
 augmentation part       -0.0015282 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.58172176
  -Hartree energ DENC   =      -519.12509054
  -exchange      EXHF   =        26.62142940
  -V(xc)+E(xc)   XCENC  =       -66.86284595
  PAW double counting   =     82293.12983367   -82212.37182802
  entropy T*S    EENTRO =        -0.00246542
  eigenvalues    EBANDS =       -33.85846951
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97830395 eV

  energy without entropy =      -10.97583853  energy(sigma->0) =      -10.97748214
  exchange ACFDT corr.  =        -0.00371918  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4088: real time      0.4101
    SETDIJ:  cpu time      0.7917: real time      0.7932
    TRIAL :  cpu time     40.2201: real time     40.3754
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     41.4967: real time     41.6552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3240051E-04  (-0.2186398E-04)
 number of electron      12.0000000 magnetization      -0.0000217
 augmentation part       -0.0015217 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.58172176
  -Hartree energ DENC   =      -519.09455668
  -exchange      EXHF   =        26.62142081
  -V(xc)+E(xc)   XCENC  =       -66.86286290
  PAW double counting   =     82299.47438863   -82218.71642333
  entropy T*S    EENTRO =        -0.00244449
  eigenvalues    EBANDS =       -33.88899238
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97833635 eV

  energy without entropy =      -10.97589185  energy(sigma->0) =      -10.97752152
  exchange ACFDT corr.  =        -0.00369793  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7930: real time      0.7944
    TRIAL :  cpu time     40.2974: real time     40.4520
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     41.5753: real time     41.7330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1795891E-04  (-0.1273999E-04)
 number of electron      12.0000000 magnetization      -0.0000210
 augmentation part       -0.0015157 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.58172176
  -Hartree energ DENC   =      -519.07319799
  -exchange      EXHF   =        26.62143734
  -V(xc)+E(xc)   XCENC  =       -66.86286889
  PAW double counting   =     82306.67587950   -82225.91792935
  entropy T*S    EENTRO =        -0.00242412
  eigenvalues    EBANDS =       -33.91038534
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97835431 eV

  energy without entropy =      -10.97593019  energy(sigma->0) =      -10.97754627
  exchange ACFDT corr.  =        -0.00367825  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4098: real time      0.4109
    SETDIJ:  cpu time      0.7936: real time      0.7952
    TRIAL :  cpu time     40.3837: real time     40.5396
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     41.6633: real time     41.8221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1086688E-04  (-0.8197247E-05)
 number of electron      12.0000000 magnetization      -0.0000204
 augmentation part       -0.0015104 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.58172176
  -Hartree energ DENC   =      -519.07597640
  -exchange      EXHF   =        26.62153466
  -V(xc)+E(xc)   XCENC  =       -66.86284565
  PAW double counting   =     82314.30810671   -82233.55017030
  entropy T*S    EENTRO =        -0.00240578
  eigenvalues    EBANDS =       -33.90774498
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97836517 eV

  energy without entropy =      -10.97595940  energy(sigma->0) =      -10.97756325
  exchange ACFDT corr.  =        -0.00365914  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7920: real time      0.7934
    TRIAL :  cpu time     40.3357: real time     40.4912
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.1879: real time     40.3436
    CHARGE:  cpu time      0.0739: real time      0.0743
    --------------------------------------------
      LOOP:  cpu time     81.8005: real time     82.1148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6869041E-05  (-0.4692164E-05)
 number of electron      12.0000000 magnetization      -0.0000197
 augmentation part       -0.0015062 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.58172176
  -Hartree energ DENC   =      -519.09037180
  -exchange      EXHF   =        26.62172353
  -V(xc)+E(xc)   XCENC  =       -66.86281415
  PAW double counting   =     82321.51664199   -82240.75871034
  entropy T*S    EENTRO =        -0.00239089
  eigenvalues    EBANDS =       -33.89351834
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97837204 eV

  energy without entropy =      -10.97598115  energy(sigma->0) =      -10.97757508
  exchange ACFDT corr.  =        -0.00364190  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0638


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3014       2 -70.2839       3 -70.2798       4 -70.2980
 
 
 
 E-fermi :   2.6455     XC(G=0):  -4.7666     alpha+bet : -8.1680

 Fermi energy:         2.6455265695

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3326      1.00000
      2      -9.8738      1.00000
      3      -7.9616      1.00000
      4      -5.0526      1.00000
      5      -1.7801      1.00000
      6       2.3887      1.03476
      7       4.4991     -0.00000
      8       6.5526     -0.00000
      9       6.6884     -0.00000
     10      10.7371      0.00000
     11      10.9661      0.00000
     12      15.5501      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8652      1.00000
      2      -9.4048      1.00000
      3      -7.4927      1.00000
      4      -4.5778      1.00000
      5      -1.3197      1.00000
      6       2.8101      0.00660
      7       4.8890     -0.00000
      8       6.9309     -0.00000
      9       7.0589     -0.00000
     10      10.6794      0.00000
     11      11.1353      0.00000
     12      11.3641      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8652      1.00000
      2      -9.4048      1.00000
      3      -7.4927      1.00000
      4      -4.5778      1.00000
      5      -1.3197      1.00000
      6       2.8101      0.00660
      7       4.8891     -0.00000
      8       6.9309     -0.00000
      9       7.0589     -0.00000
     10      10.6794      0.00000
     11      11.1353      0.00000
     12      11.3641      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8652      1.00000
      2      -9.4048      1.00000
      3      -7.4927      1.00000
      4      -4.5778      1.00000
      5      -1.3197      1.00000
      6       2.8101      0.00660
      7       4.8890     -0.00000
      8       6.9309     -0.00000
      9       7.0589     -0.00000
     10      10.6794      0.00000
     11      11.1353      0.00000
     12      11.3641      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4615      1.00000
      2      -7.9952      1.00000
      3      -6.0834      1.00000
      4      -3.1553      1.00000
      5       0.0546      1.00000
      6       3.9331     -0.00000
      7       5.4492     -0.00000
      8       6.2050     -0.00000
      9       6.8798     -0.00000
     10       8.0850     -0.00000
     11       8.2355      0.00000
     12       8.6512      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4615      1.00000
      2      -7.9952      1.00000
      3      -6.0834      1.00000
      4      -3.1553      1.00000
      5       0.0546      1.00000
      6       3.9331     -0.00000
      7       5.4492     -0.00000
      8       6.2050     -0.00000
      9       6.8798     -0.00000
     10       8.0850     -0.00000
     11       8.2355      0.00000
     12       8.6512      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4615      1.00000
      2      -7.9952      1.00000
      3      -6.0834      1.00000
      4      -3.1553      1.00000
      5       0.0546      1.00000
      6       3.9331     -0.00000
      7       5.4492     -0.00000
      8       6.2050     -0.00000
      9       6.8798     -0.00000
     10       8.0850     -0.00000
     11       8.2355      0.00000
     12       8.6512      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1132      1.00000
      2      -5.6369      1.00000
      3      -3.7329      1.00000
      4      -0.8857      1.00000
      5       0.4363      1.00000
      6       1.9177      1.00000
      7       2.6298      0.56764
      8       3.8472     -0.00000
      9       6.1117     -0.00000
     10       6.6407     -0.00000
     11       8.0376     -0.00000
     12       9.2282      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1132      1.00000
      2      -5.6369      1.00000
      3      -3.7329      1.00000
      4      -0.8857      1.00000
      5       0.4363      1.00000
      6       1.9177      1.00000
      7       2.6299      0.56763
      8       3.8472     -0.00000
      9       6.1117     -0.00000
     10       6.6407     -0.00000
     11       8.0376     -0.00000
     12       9.2226      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1132      1.00000
      2      -5.6369      1.00000
      3      -3.7329      1.00000
      4      -0.8857      1.00000
      5       0.4363      1.00000
      6       1.9177      1.00000
      7       2.6299      0.56764
      8       3.8472     -0.00000
      9       6.1117     -0.00000
     10       6.6407     -0.00000
     11       8.0376     -0.00000
     12       9.2234      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8272      1.00000
      2      -3.7880      1.00000
      3      -2.4055      1.00000
      4      -2.3202      1.00000
      5      -0.7606      1.00000
      6       0.0551      1.00000
      7       2.4347      1.03001
      8       2.8873     -0.03538
      9       5.3160     -0.00000
     10       5.7982     -0.00000
     11       8.5981      0.00000
     12       9.1406      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8272      1.00000
      2      -3.7880      1.00000
      3      -2.4055      1.00000
      4      -2.3202      1.00000
      5      -0.7606      1.00000
      6       0.0551      1.00000
      7       2.4347      1.03001
      8       2.8873     -0.03538
      9       5.3160     -0.00000
     10       5.7982     -0.00000
     11       8.5981      0.00000
     12       9.1475      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8272      1.00000
      2      -3.7880      1.00000
      3      -2.4055      1.00000
      4      -2.3202      1.00000
      5      -0.7606      1.00000
      6       0.0551      1.00000
      7       2.4347      1.03001
      8       2.8873     -0.03538
      9       5.3160     -0.00000
     10       5.7982     -0.00000
     11       8.5981      0.00000
     12       9.1721      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9299      1.00000
      2      -8.4655      1.00000
      3      -6.5536      1.00000
      4      -3.6288      1.00000
      5      -0.3997      1.00000
      6       3.6134     -0.00000
      7       5.6408     -0.00000
      8       7.5627     -0.00000
      9       7.6105     -0.00000
     10       8.6603      0.00000
     11       8.6924      0.00000
     12       9.6293      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9299      1.00000
      2      -8.4655      1.00000
      3      -6.5536      1.00000
      4      -3.6288      1.00000
      5      -0.3997      1.00000
      6       3.6134     -0.00000
      7       5.6408     -0.00000
      8       7.5627     -0.00000
      9       7.6105     -0.00000
     10       8.6603      0.00000
     11       8.6924      0.00000
     12       9.6293      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9299      1.00000
      2      -8.4655      1.00000
      3      -6.5536      1.00000
      4      -3.6288      1.00000
      5      -0.3997      1.00000
      6       3.6134     -0.00000
      7       5.6408     -0.00000
      8       7.5627     -0.00000
      9       7.6105     -0.00000
     10       8.6603      0.00000
     11       8.6924      0.00000
     12       9.6296      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0555      1.00000
      2      -6.5812      1.00000
      3      -4.6715      1.00000
      4      -1.7469      1.00000
      5       1.3596      1.00000
      6       3.2248     -0.00017
      7       4.6350     -0.00000
      8       5.3777     -0.00000
      9       6.3529     -0.00000
     10       6.7098     -0.00000
     11       7.3927     -0.00000
     12       8.0776     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0555      1.00000
      2      -6.5812      1.00000
      3      -4.6715      1.00000
      4      -1.7469      1.00000
      5       1.3596      1.00000
      6       3.2248     -0.00017
      7       4.6350     -0.00000
      8       5.3777     -0.00000
      9       6.3529     -0.00000
     10       6.7098     -0.00000
     11       7.3927     -0.00000
     12       8.0776     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0555      1.00000
      2      -6.5812      1.00000
      3      -4.6715      1.00000
      4      -1.7469      1.00000
      5       1.3596      1.00000
      6       3.2248     -0.00017
      7       4.6350     -0.00000
      8       5.3777     -0.00000
      9       6.3529     -0.00000
     10       6.7098     -0.00000
     11       7.3927     -0.00000
     12       8.0776     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0555      1.00000
      2      -6.5812      1.00000
      3      -4.6715      1.00000
      4      -1.7469      1.00000
      5       1.3596      1.00000
      6       3.2248     -0.00017
      7       4.6350     -0.00000
      8       5.3777     -0.00000
      9       6.3529     -0.00000
     10       6.7098     -0.00000
     11       7.3927     -0.00000
     12       8.0776     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0555      1.00000
      2      -6.5812      1.00000
      3      -4.6715      1.00000
      4      -1.7469      1.00000
      5       1.3596      1.00000
      6       3.2248     -0.00017
      7       4.6350     -0.00000
      8       5.3777     -0.00000
      9       6.3529     -0.00000
     10       6.7098     -0.00000
     11       7.3927     -0.00000
     12       8.0776     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0555      1.00000
      2      -6.5812      1.00000
      3      -4.6715      1.00000
      4      -1.7469      1.00000
      5       1.3596      1.00000
      6       3.2248     -0.00017
      7       4.6350     -0.00000
      8       5.3777     -0.00000
      9       6.3529     -0.00000
     10       6.7098     -0.00000
     11       7.3927     -0.00000
     12       8.0776     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2302      1.00000
      2      -3.7478      1.00000
      3      -1.8930      1.00000
      4      -1.4821      1.00000
      5      -0.0659      1.00000
      6       1.2631      1.00000
      7       2.1151      1.00056
      8       4.1726     -0.00000
      9       4.7510     -0.00000
     10       5.8918     -0.00000
     11       7.1286     -0.00000
     12       7.8117     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2302      1.00000
      2      -3.7478      1.00000
      3      -1.8930      1.00000
      4      -1.4821      1.00000
      5      -0.0659      1.00000
      6       1.2631      1.00000
      7       2.1151      1.00056
      8       4.1726     -0.00000
      9       4.7510     -0.00000
     10       5.8918     -0.00000
     11       7.1286     -0.00000
     12       7.8117     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2302      1.00000
      2      -3.7478      1.00000
      3      -1.8930      1.00000
      4      -1.4821      1.00000
      5      -0.0659      1.00000
      6       1.2631      1.00000
      7       2.1151      1.00056
      8       4.1726     -0.00000
      9       4.7510     -0.00000
     10       5.8918     -0.00000
     11       7.1286     -0.00000
     12       7.8117     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2302      1.00000
      2      -3.7478      1.00000
      3      -1.8930      1.00000
      4      -1.4821      1.00000
      5      -0.0659      1.00000
      6       1.2631      1.00000
      7       2.1151      1.00056
      8       4.1726     -0.00000
      9       4.7510     -0.00000
     10       5.8918     -0.00000
     11       7.1286     -0.00000
     12       7.8117     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2302      1.00000
      2      -3.7478      1.00000
      3      -1.8930      1.00000
      4      -1.4821      1.00000
      5      -0.0659      1.00000
      6       1.2631      1.00000
      7       2.1151      1.00056
      8       4.1726     -0.00000
      9       4.7510     -0.00000
     10       5.8918     -0.00000
     11       7.1286     -0.00000
     12       7.8117     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2302      1.00000
      2      -3.7478      1.00000
      3      -1.8930      1.00000
      4      -1.4821      1.00000
      5      -0.0659      1.00000
      6       1.2631      1.00000
      7       2.1151      1.00056
      8       4.1726     -0.00000
      9       4.7510     -0.00000
     10       5.8918     -0.00000
     11       7.1286     -0.00000
     12       7.8117     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7074      1.00000
      2      -4.2176      1.00000
      3      -2.3300      1.00000
      4       0.4121      1.00000
      5       1.5990      1.00000
      6       1.9020      1.00000
      7       3.1562     -0.00093
      8       3.4270     -0.00000
      9       4.0934     -0.00000
     10       4.8394     -0.00000
     11       5.6547     -0.00000
     12       7.4107     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7074      1.00000
      2      -4.2176      1.00000
      3      -2.3300      1.00000
      4       0.4121      1.00000
      5       1.5990      1.00000
      6       1.9020      1.00000
      7       3.1562     -0.00093
      8       3.4270     -0.00000
      9       4.0934     -0.00000
     10       4.8394     -0.00000
     11       5.6547     -0.00000
     12       7.4107     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7074      1.00000
      2      -4.2176      1.00000
      3      -2.3300      1.00000
      4       0.4121      1.00000
      5       1.5990      1.00000
      6       1.9020      1.00000
      7       3.1562     -0.00093
      8       3.4270     -0.00000
      9       4.0934     -0.00000
     10       4.8394     -0.00000
     11       5.6547     -0.00000
     12       7.4107     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4457      1.00000
      2      -2.3957      1.00000
      3      -0.9881      1.00000
      4      -0.9431      1.00000
      5       0.5571      1.00000
      6       1.2190      1.00000
      7       1.4079      1.00000
      8       2.5249      0.92268
      9       4.2028     -0.00000
     10       4.3235     -0.00000
     11       5.0720     -0.00000
     12       6.6744     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4457      1.00000
      2      -2.3957      1.00000
      3      -0.9881      1.00000
      4      -0.9431      1.00000
      5       0.5571      1.00000
      6       1.2190      1.00000
      7       1.4079      1.00000
      8       2.5249      0.92268
      9       4.2028     -0.00000
     10       4.3235     -0.00000
     11       5.0720     -0.00000
     12       6.6744     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4457      1.00000
      2      -2.3957      1.00000
      3      -0.9881      1.00000
      4      -0.9431      1.00000
      5       0.5571      1.00000
      6       1.2190      1.00000
      7       1.4079      1.00000
      8       2.5249      0.92268
      9       4.2028     -0.00000
     10       4.3235     -0.00000
     11       5.0720     -0.00000
     12       6.6744     -0.00000
 Fermi energy:         2.6455265695

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3326      1.00000
      2      -9.8738      1.00000
      3      -7.9616      1.00000
      4      -5.0526      1.00000
      5      -1.7802      1.00000
      6       2.3887      1.03476
      7       4.4991     -0.00000
      8       6.5526     -0.00000
      9       6.6884     -0.00000
     10      10.7371      0.00000
     11      10.9661      0.00000
     12      15.5973      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8652      1.00000
      2      -9.4048      1.00000
      3      -7.4927      1.00000
      4      -4.5778      1.00000
      5      -1.3197      1.00000
      6       2.8101      0.00664
      7       4.8890     -0.00000
      8       6.9309     -0.00000
      9       7.0589     -0.00000
     10      10.6794      0.00000
     11      11.1353      0.00000
     12      11.3641      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8652      1.00000
      2      -9.4048      1.00000
      3      -7.4927      1.00000
      4      -4.5778      1.00000
      5      -1.3197      1.00000
      6       2.8101      0.00664
      7       4.8890     -0.00000
      8       6.9309     -0.00000
      9       7.0589     -0.00000
     10      10.6794      0.00000
     11      11.1353      0.00000
     12      11.3641      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8652      1.00000
      2      -9.4048      1.00000
      3      -7.4927      1.00000
      4      -4.5778      1.00000
      5      -1.3197      1.00000
      6       2.8101      0.00664
      7       4.8890     -0.00000
      8       6.9309     -0.00000
      9       7.0589     -0.00000
     10      10.6794      0.00000
     11      11.1353      0.00000
     12      11.3641      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4615      1.00000
      2      -7.9952      1.00000
      3      -6.0834      1.00000
      4      -3.1553      1.00000
      5       0.0546      1.00000
      6       3.9331     -0.00000
      7       5.4492     -0.00000
      8       6.2050     -0.00000
      9       6.8798     -0.00000
     10       8.0850     -0.00000
     11       8.2355      0.00000
     12       8.6512      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4615      1.00000
      2      -7.9952      1.00000
      3      -6.0834      1.00000
      4      -3.1553      1.00000
      5       0.0546      1.00000
      6       3.9331     -0.00000
      7       5.4492     -0.00000
      8       6.2050     -0.00000
      9       6.8798     -0.00000
     10       8.0850     -0.00000
     11       8.2355      0.00000
     12       8.6512      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4615      1.00000
      2      -7.9952      1.00000
      3      -6.0834      1.00000
      4      -3.1553      1.00000
      5       0.0546      1.00000
      6       3.9331     -0.00000
      7       5.4492     -0.00000
      8       6.2050     -0.00000
      9       6.8798     -0.00000
     10       8.0850     -0.00000
     11       8.2355      0.00000
     12       8.6512      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1132      1.00000
      2      -5.6370      1.00000
      3      -3.7329      1.00000
      4      -0.8857      1.00000
      5       0.4363      1.00000
      6       1.9177      1.00000
      7       2.6298      0.56779
      8       3.8472     -0.00000
      9       6.1117     -0.00000
     10       6.6407     -0.00000
     11       8.0376     -0.00000
     12       9.2196      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1132      1.00000
      2      -5.6370      1.00000
      3      -3.7329      1.00000
      4      -0.8857      1.00000
      5       0.4363      1.00000
      6       1.9177      1.00000
      7       2.6298      0.56780
      8       3.8472     -0.00000
      9       6.1117     -0.00000
     10       6.6407     -0.00000
     11       8.0376     -0.00000
     12       9.2230      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1132      1.00000
      2      -5.6370      1.00000
      3      -3.7329      1.00000
      4      -0.8857      1.00000
      5       0.4363      1.00000
      6       1.9177      1.00000
      7       2.6298      0.56780
      8       3.8472     -0.00000
      9       6.1117     -0.00000
     10       6.6407     -0.00000
     11       8.0376     -0.00000
     12       9.2197      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8272      1.00000
      2      -3.7880      1.00000
      3      -2.4055      1.00000
      4      -2.3202      1.00000
      5      -0.7606      1.00000
      6       0.0551      1.00000
      7       2.4347      1.03001
      8       2.8872     -0.03538
      9       5.3160     -0.00000
     10       5.7982     -0.00000
     11       8.5981      0.00000
     12       9.1491      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8272      1.00000
      2      -3.7880      1.00000
      3      -2.4055      1.00000
      4      -2.3202      1.00000
      5      -0.7606      1.00000
      6       0.0551      1.00000
      7       2.4347      1.03001
      8       2.8872     -0.03538
      9       5.3160     -0.00000
     10       5.7982     -0.00000
     11       8.5981      0.00000
     12       9.1477      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8272      1.00000
      2      -3.7880      1.00000
      3      -2.4055      1.00000
      4      -2.3202      1.00000
      5      -0.7606      1.00000
      6       0.0551      1.00000
      7       2.4347      1.03001
      8       2.8872     -0.03538
      9       5.3160     -0.00000
     10       5.7982     -0.00000
     11       8.5981      0.00000
     12       9.1473      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9299      1.00000
      2      -8.4655      1.00000
      3      -6.5536      1.00000
      4      -3.6288      1.00000
      5      -0.3997      1.00000
      6       3.6134     -0.00000
      7       5.6408     -0.00000
      8       7.5627     -0.00000
      9       7.6105     -0.00000
     10       8.6602      0.00000
     11       8.6924      0.00000
     12       9.6293      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9299      1.00000
      2      -8.4655      1.00000
      3      -6.5536      1.00000
      4      -3.6288      1.00000
      5      -0.3997      1.00000
      6       3.6134     -0.00000
      7       5.6408     -0.00000
      8       7.5627     -0.00000
      9       7.6105     -0.00000
     10       8.6602      0.00000
     11       8.6924      0.00000
     12       9.6293      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9299      1.00000
      2      -8.4655      1.00000
      3      -6.5536      1.00000
      4      -3.6288      1.00000
      5      -0.3997      1.00000
      6       3.6134     -0.00000
      7       5.6408     -0.00000
      8       7.5627     -0.00000
      9       7.6105     -0.00000
     10       8.6602      0.00000
     11       8.6924      0.00000
     12       9.6293      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0555      1.00000
      2      -6.5812      1.00000
      3      -4.6715      1.00000
      4      -1.7469      1.00000
      5       1.3595      1.00000
      6       3.2248     -0.00017
      7       4.6350     -0.00000
      8       5.3777     -0.00000
      9       6.3529     -0.00000
     10       6.7098     -0.00000
     11       7.3927     -0.00000
     12       8.0776     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0555      1.00000
      2      -6.5812      1.00000
      3      -4.6715      1.00000
      4      -1.7469      1.00000
      5       1.3595      1.00000
      6       3.2248     -0.00017
      7       4.6350     -0.00000
      8       5.3777     -0.00000
      9       6.3529     -0.00000
     10       6.7098     -0.00000
     11       7.3927     -0.00000
     12       8.0776     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0555      1.00000
      2      -6.5812      1.00000
      3      -4.6715      1.00000
      4      -1.7469      1.00000
      5       1.3595      1.00000
      6       3.2248     -0.00017
      7       4.6350     -0.00000
      8       5.3777     -0.00000
      9       6.3529     -0.00000
     10       6.7098     -0.00000
     11       7.3927     -0.00000
     12       8.0776     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0555      1.00000
      2      -6.5812      1.00000
      3      -4.6715      1.00000
      4      -1.7469      1.00000
      5       1.3595      1.00000
      6       3.2248     -0.00017
      7       4.6350     -0.00000
      8       5.3777     -0.00000
      9       6.3529     -0.00000
     10       6.7098     -0.00000
     11       7.3927     -0.00000
     12       8.0776     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0555      1.00000
      2      -6.5812      1.00000
      3      -4.6715      1.00000
      4      -1.7469      1.00000
      5       1.3595      1.00000
      6       3.2248     -0.00017
      7       4.6350     -0.00000
      8       5.3777     -0.00000
      9       6.3529     -0.00000
     10       6.7098     -0.00000
     11       7.3927     -0.00000
     12       8.0776     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0555      1.00000
      2      -6.5812      1.00000
      3      -4.6715      1.00000
      4      -1.7469      1.00000
      5       1.3595      1.00000
      6       3.2248     -0.00017
      7       4.6350     -0.00000
      8       5.3777     -0.00000
      9       6.3529     -0.00000
     10       6.7098     -0.00000
     11       7.3927     -0.00000
     12       8.0776     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2303      1.00000
      2      -3.7479      1.00000
      3      -1.8930      1.00000
      4      -1.4821      1.00000
      5      -0.0659      1.00000
      6       1.2631      1.00000
      7       2.1151      1.00056
      8       4.1726     -0.00000
      9       4.7510     -0.00000
     10       5.8918     -0.00000
     11       7.1286     -0.00000
     12       7.8117     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2303      1.00000
      2      -3.7479      1.00000
      3      -1.8930      1.00000
      4      -1.4821      1.00000
      5      -0.0659      1.00000
      6       1.2631      1.00000
      7       2.1151      1.00056
      8       4.1726     -0.00000
      9       4.7510     -0.00000
     10       5.8918     -0.00000
     11       7.1286     -0.00000
     12       7.8117     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2303      1.00000
      2      -3.7479      1.00000
      3      -1.8930      1.00000
      4      -1.4821      1.00000
      5      -0.0659      1.00000
      6       1.2631      1.00000
      7       2.1151      1.00056
      8       4.1726     -0.00000
      9       4.7510     -0.00000
     10       5.8918     -0.00000
     11       7.1286     -0.00000
     12       7.8117     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2303      1.00000
      2      -3.7479      1.00000
      3      -1.8930      1.00000
      4      -1.4821      1.00000
      5      -0.0659      1.00000
      6       1.2631      1.00000
      7       2.1151      1.00056
      8       4.1726     -0.00000
      9       4.7510     -0.00000
     10       5.8918     -0.00000
     11       7.1286     -0.00000
     12       7.8117     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2303      1.00000
      2      -3.7479      1.00000
      3      -1.8930      1.00000
      4      -1.4821      1.00000
      5      -0.0659      1.00000
      6       1.2631      1.00000
      7       2.1151      1.00056
      8       4.1726     -0.00000
      9       4.7510     -0.00000
     10       5.8918     -0.00000
     11       7.1286     -0.00000
     12       7.8117     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2303      1.00000
      2      -3.7479      1.00000
      3      -1.8930      1.00000
      4      -1.4821      1.00000
      5      -0.0659      1.00000
      6       1.2631      1.00000
      7       2.1151      1.00056
      8       4.1726     -0.00000
      9       4.7510     -0.00000
     10       5.8918     -0.00000
     11       7.1286     -0.00000
     12       7.8117     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7074      1.00000
      2      -4.2176      1.00000
      3      -2.3300      1.00000
      4       0.4121      1.00000
      5       1.5989      1.00000
      6       1.9020      1.00000
      7       3.1562     -0.00093
      8       3.4270     -0.00000
      9       4.0934     -0.00000
     10       4.8394     -0.00000
     11       5.6547     -0.00000
     12       7.4107     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7074      1.00000
      2      -4.2176      1.00000
      3      -2.3300      1.00000
      4       0.4121      1.00000
      5       1.5989      1.00000
      6       1.9020      1.00000
      7       3.1562     -0.00093
      8       3.4270     -0.00000
      9       4.0934     -0.00000
     10       4.8394     -0.00000
     11       5.6547     -0.00000
     12       7.4107     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7074      1.00000
      2      -4.2176      1.00000
      3      -2.3300      1.00000
      4       0.4121      1.00000
      5       1.5989      1.00000
      6       1.9020      1.00000
      7       3.1562     -0.00093
      8       3.4270     -0.00000
      9       4.0934     -0.00000
     10       4.8394     -0.00000
     11       5.6547     -0.00000
     12       7.4107     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4458      1.00000
      2      -2.3957      1.00000
      3      -0.9881      1.00000
      4      -0.9432      1.00000
      5       0.5571      1.00000
      6       1.2190      1.00000
      7       1.4079      1.00000
      8       2.5249      0.92269
      9       4.2028     -0.00000
     10       4.3235     -0.00000
     11       5.0720     -0.00000
     12       6.6743     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4458      1.00000
      2      -2.3957      1.00000
      3      -0.9881      1.00000
      4      -0.9432      1.00000
      5       0.5571      1.00000
      6       1.2190      1.00000
      7       1.4079      1.00000
      8       2.5249      0.92270
      9       4.2028     -0.00000
     10       4.3235     -0.00000
     11       5.0720     -0.00000
     12       6.6743     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4458      1.00000
      2      -2.3957      1.00000
      3      -0.9881      1.00000
      4      -0.9432      1.00000
      5       0.5571      1.00000
      6       1.2190      1.00000
      7       1.4079      1.00000
      8       2.5249      0.92269
      9       4.2028     -0.00000
     10       4.3235     -0.00000
     11       5.0720     -0.00000
     12       6.6743     -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
  8.081  13.795  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.795  23.544  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469   0.000   0.000  15.773   0.000   0.000
 -0.006  -0.010   0.000   5.472  -0.000   0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.773
 pseudopotential strength for first ion, spin component:           2
  8.081  13.795   0.000  -0.002  -0.000   0.000  -0.006   0.000
 13.795  23.544   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.004   0.000   1.881   0.000   0.000   5.472   0.000
 -0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.469
  0.000   0.000   5.469   0.000   0.000  15.773   0.000   0.000
 -0.006  -0.010   0.000   5.472   0.000   0.000  15.782   0.000
  0.000   0.000   0.000   0.000   5.469   0.000   0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
118.457 -63.252  -0.000  -0.513   0.000   0.000   0.044  -0.000
-63.252  33.775   0.000   0.265  -0.000  -0.000  -0.022   0.000
 -0.000   0.000   2.102   0.000  -0.000  -0.326  -0.000   0.000
 -0.513   0.265   0.000   1.582   0.000   0.000  -0.244  -0.000
  0.000  -0.000  -0.000   0.000   2.102   0.000  -0.000  -0.326
  0.000  -0.000  -0.326   0.000   0.000   0.051   0.000  -0.000
  0.044  -0.022  -0.000  -0.244  -0.000   0.000   0.038   0.000
 -0.000   0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.4939: real time     29.6056
    FORNL :  cpu time      0.1782: real time      0.1795
    FORCOR:  cpu time      1.1979: real time      1.2006
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.173E-06 -.740E-06 0.156E+03   0.394E-13 0.231E-13 -.155E+03   0.246E-06 0.754E-06 -.643E+00
   -.114E-05 -.127E-05 0.552E+02   -.152E-12 -.891E-13 -.543E+02   0.116E-05 0.139E-05 -.882E+00
   -.734E-06 -.153E-05 -.546E+02   0.159E-12 0.910E-13 0.538E+02   0.797E-06 0.119E-05 0.784E+00
   -.573E-06 0.124E-05 -.157E+03   -.418E-13 -.257E-13 0.156E+03   0.616E-06 -.133E-05 0.769E+00
 -----------------------------------------------------------------------------------------------
   -.184E-05 -.188E-05 -.209E-01   0.416E-14 -.674E-15 0.000E+00   0.282E-05 0.200E-05 0.286E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.105447
      1.42873      0.82488      2.37495         0.000000      0.000000     -0.046414
      2.85746      1.64976      4.61783         0.000000     -0.000000     -0.004908
      0.00000      0.00000      6.97231         0.000000      0.000000     -0.054126
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.009016


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97837204 eV

  energy  without entropy=      -10.97598115  energy(sigma->0) =      -10.97757508
 
 d Force = 0.1170635E-02[ 0.912E-03, 0.143E-02]  d Energy = 0.1238273E-02-0.676E-04
 d Force =-0.3111541E+01[-0.312E+01,-0.311E+01]  d Ewald  =-0.3111542E+01 0.783E-06


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


    POTLOK:  cpu time      1.1965: real time      1.1992


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.246E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.8643
 eigenvalue spectrum of G is  3.8643  3.8643


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


    WAVPRE:  cpu time      0.0036: real time      0.0611
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0169: real time      0.0169
    POTLOK:  cpu time      1.1990: real time      1.2019
    EDDIAG:  cpu time     40.3510: real time     40.5062
    CHARGE:  cpu time      0.0739: real time      0.0743
 writing wavefunctions
     LOOP+:  cpu time    696.7642: real time    699.5934


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


    POTLOK:  cpu time      0.4089: real time      0.4102
    SETDIJ:  cpu time      0.7921: real time      0.7935
    TRIAL :  cpu time     40.4585: real time     40.6184
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     41.7367: real time     41.9782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4061227E-03  (-0.4780893E-03)
 number of electron      12.0000000 magnetization      -0.0000158
 augmentation part       -0.0014678 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.38515974
  -Hartree energ DENC   =      -519.52477161
  -exchange      EXHF   =        26.62631743
  -V(xc)+E(xc)   XCENC  =       -66.86140279
  PAW double counting   =     82320.30529324   -82239.54768364
  entropy T*S    EENTRO =        -0.00186483
  eigenvalues    EBANDS =       -34.26836784
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97795905 eV

  energy without entropy =      -10.97609422  energy(sigma->0) =      -10.97733744
  exchange ACFDT corr.  =        -0.00324560  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4090: real time      0.4103
    SETDIJ:  cpu time      0.7911: real time      0.7929
    TRIAL :  cpu time     40.2301: real time     40.3867
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     41.5061: real time     41.6661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3540001E-03  (-0.2840231E-03)
 number of electron      12.0000000 magnetization      -0.0000154
 augmentation part       -0.0014668 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.38515974
  -Hartree energ DENC   =      -519.77330873
  -exchange      EXHF   =        26.62821950
  -V(xc)+E(xc)   XCENC  =       -66.86074972
  PAW double counting   =     82319.38857361   -82238.63101652
  entropy T*S    EENTRO =        -0.00179389
  eigenvalues    EBANDS =       -34.02275926
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97831305 eV

  energy without entropy =      -10.97651917  energy(sigma->0) =      -10.97771509
  exchange ACFDT corr.  =        -0.00318720  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4092: real time      0.4105
    SETDIJ:  cpu time      0.7911: real time      0.7926
    TRIAL :  cpu time     40.3305: real time     40.4855
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     41.6065: real time     41.7646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1981459E-03  (-0.1436448E-03)
 number of electron      12.0000000 magnetization      -0.0000150
 augmentation part       -0.0014627 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.38515974
  -Hartree energ DENC   =      -519.97015051
  -exchange      EXHF   =        26.62990778
  -V(xc)+E(xc)   XCENC  =       -66.86016352
  PAW double counting   =     82319.87988858   -82239.12232821
  entropy T*S    EENTRO =        -0.00175659
  eigenvalues    EBANDS =       -33.82846431
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97851120 eV

  energy without entropy =      -10.97675460  energy(sigma->0) =      -10.97792567
  exchange ACFDT corr.  =        -0.00313004  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4094: real time      0.4106
    SETDIJ:  cpu time      0.7911: real time      0.7925
    TRIAL :  cpu time     40.3950: real time     40.5490
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.6715: real time     41.8285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1025406E-03  (-0.8241113E-04)
 number of electron      12.0000000 magnetization      -0.0000146
 augmentation part       -0.0014566 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.38515974
  -Hartree energ DENC   =      -520.00765769
  -exchange      EXHF   =        26.63053981
  -V(xc)+E(xc)   XCENC  =       -66.85994325
  PAW double counting   =     82321.06120258   -82240.30362840
  entropy T*S    EENTRO =        -0.00174904
  eigenvalues    EBANDS =       -33.79196308
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97861374 eV

  energy without entropy =      -10.97686470  energy(sigma->0) =      -10.97803073
  exchange ACFDT corr.  =        -0.00310017  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4095: real time      0.4106
    SETDIJ:  cpu time      0.7918: real time      0.7933
    TRIAL :  cpu time     40.3840: real time     40.5396
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     41.6611: real time     41.8197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6273170E-04  (-0.5231277E-04)
 number of electron      12.0000000 magnetization      -0.0000142
 augmentation part       -0.0014510 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.38515974
  -Hartree energ DENC   =      -519.94397971
  -exchange      EXHF   =        26.63034838
  -V(xc)+E(xc)   XCENC  =       -66.86001264
  PAW double counting   =     82322.68182211   -82241.92420313
  entropy T*S    EENTRO =        -0.00175330
  eigenvalues    EBANDS =       -33.85549534
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97867647 eV

  energy without entropy =      -10.97692317  energy(sigma->0) =      -10.97809204
  exchange ACFDT corr.  =        -0.00309388  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4094: real time      0.4106
    SETDIJ:  cpu time      0.7964: real time      0.7980
    TRIAL :  cpu time     40.4236: real time     40.5784
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0743: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     41.7052: real time     41.8633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3879788E-04  (-0.2847214E-04)
 number of electron      12.0000000 magnetization      -0.0000138
 augmentation part       -0.0014478 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.38515974
  -Hartree energ DENC   =      -519.88029955
  -exchange      EXHF   =        26.62994791
  -V(xc)+E(xc)   XCENC  =       -66.86015810
  PAW double counting   =     82323.84147805   -82243.08380935
  entropy T*S    EENTRO =        -0.00175596
  eigenvalues    EBANDS =       -33.91871381
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97871527 eV

  energy without entropy =      -10.97695931  energy(sigma->0) =      -10.97812995
  exchange ACFDT corr.  =        -0.00309662  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4088: real time      0.4099
    SETDIJ:  cpu time      0.7929: real time      0.7944
    TRIAL :  cpu time     40.3531: real time     40.5082
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.6308: real time     41.7889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2252877E-04  (-0.1900104E-04)
 number of electron      12.0000000 magnetization      -0.0000134
 augmentation part       -0.0014471 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.38515974
  -Hartree energ DENC   =      -519.86436965
  -exchange      EXHF   =        26.62973633
  -V(xc)+E(xc)   XCENC  =       -66.86024220
  PAW double counting   =     82324.09413842   -82243.33645436
  entropy T*S    EENTRO =        -0.00175350
  eigenvalues    EBANDS =       -33.93438327
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97873780 eV

  energy without entropy =      -10.97698430  energy(sigma->0) =      -10.97815330
  exchange ACFDT corr.  =        -0.00309780  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7918: real time      0.7933
    TRIAL :  cpu time     40.4269: real time     40.5823
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0745
    --------------------------------------------
      LOOP:  cpu time     41.7035: real time     41.8619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1483829E-04  (-0.1016913E-04)
 number of electron      12.0000000 magnetization      -0.0000130
 augmentation part       -0.0014477 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.38515974
  -Hartree energ DENC   =      -519.87990617
  -exchange      EXHF   =        26.62973442
  -V(xc)+E(xc)   XCENC  =       -66.86025530
  PAW double counting   =     82323.15703708   -82242.39933718
  entropy T*S    EENTRO =        -0.00174795
  eigenvalues    EBANDS =       -33.91886488
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97875263 eV

  energy without entropy =      -10.97700469  energy(sigma->0) =      -10.97816999
  exchange ACFDT corr.  =        -0.00309485  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4106
    SETDIJ:  cpu time      0.7974: real time      0.7989
    TRIAL :  cpu time     40.3212: real time     40.4761
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.2701: real time     40.4248
    CHARGE:  cpu time      0.0744: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     81.8741: real time     82.1868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8226299E-05  (-0.6782866E-05)
 number of electron      12.0000000 magnetization      -0.0000126
 augmentation part       -0.0014485 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.38515974
  -Hartree energ DENC   =      -519.89543201
  -exchange      EXHF   =        26.62986318
  -V(xc)+E(xc)   XCENC  =       -66.86024064
  PAW double counting   =     82321.85507363   -82241.09740990
  entropy T*S    EENTRO =        -0.00174173
  eigenvalues    EBANDS =       -33.90340633
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97876086 eV

  energy without entropy =      -10.97701913  energy(sigma->0) =      -10.97818028
  exchange ACFDT corr.  =        -0.00308962  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9055


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3037       2 -70.2810       3 -70.2770       4 -70.2940
 
 
 
 E-fermi :   2.6449     XC(G=0):  -4.7655     alpha+bet : -8.1680

 Fermi energy:         2.6448952189

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3337      1.00000
      2      -9.8812      1.00000
      3      -7.9582      1.00000
      4      -5.0469      1.00000
      5      -1.7768      1.00000
      6       2.3981      1.03542
      7       4.5020     -0.00000
      8       6.5544     -0.00000
      9       6.6910     -0.00000
     10      10.7340      0.00000
     11      10.9718      0.00000
     12      15.5503      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8663      1.00000
      2      -9.4123      1.00000
      3      -7.4894      1.00000
      4      -4.5723      1.00000
      5      -1.3165      1.00000
      6       2.8188     -0.00448
      7       4.8917     -0.00000
      8       6.9326     -0.00000
      9       7.0612     -0.00000
     10      10.6787      0.00000
     11      11.1346      0.00000
     12      11.3654      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8663      1.00000
      2      -9.4123      1.00000
      3      -7.4894      1.00000
      4      -4.5723      1.00000
      5      -1.3165      1.00000
      6       2.8188     -0.00448
      7       4.8917     -0.00000
      8       6.9326     -0.00000
      9       7.0612     -0.00000
     10      10.6787      0.00000
     11      11.1346      0.00000
     12      11.3654      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8663      1.00000
      2      -9.4123      1.00000
      3      -7.4894      1.00000
      4      -4.5723      1.00000
      5      -1.3165      1.00000
      6       2.8188     -0.00448
      7       4.8917     -0.00000
      8       6.9326     -0.00000
      9       7.0612     -0.00000
     10      10.6787      0.00000
     11      11.1346      0.00000
     12      11.3654      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4626      1.00000
      2      -8.0030      1.00000
      3      -6.0802      1.00000
      4      -3.1500      1.00000
      5       0.0574      1.00000
      6       3.9396     -0.00000
      7       5.4488     -0.00000
      8       6.2070     -0.00000
      9       6.8729     -0.00000
     10       8.0862     -0.00000
     11       8.2378      0.00000
     12       8.6542      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4626      1.00000
      2      -8.0030      1.00000
      3      -6.0802      1.00000
      4      -3.1500      1.00000
      5       0.0574      1.00000
      6       3.9396     -0.00000
      7       5.4488     -0.00000
      8       6.2070     -0.00000
      9       6.8729     -0.00000
     10       8.0862     -0.00000
     11       8.2378      0.00000
     12       8.6542      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4626      1.00000
      2      -8.0030      1.00000
      3      -6.0802      1.00000
      4      -3.1500      1.00000
      5       0.0574      1.00000
      6       3.9396     -0.00000
      7       5.4488     -0.00000
      8       6.2070     -0.00000
      9       6.8729     -0.00000
     10       8.0862     -0.00000
     11       8.2378      0.00000
     12       8.6542      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1144      1.00000
      2      -5.6450      1.00000
      3      -3.7300      1.00000
      4      -0.8814      1.00000
      5       0.4350      1.00000
      6       1.9125      1.00000
      7       2.6300      0.56633
      8       3.8503     -0.00000
      9       6.1173     -0.00000
     10       6.6460     -0.00000
     11       8.0398     -0.00000
     12       9.2272      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1144      1.00000
      2      -5.6450      1.00000
      3      -3.7300      1.00000
      4      -0.8814      1.00000
      5       0.4350      1.00000
      6       1.9125      1.00000
      7       2.6300      0.56633
      8       3.8503     -0.00000
      9       6.1173     -0.00000
     10       6.6460     -0.00000
     11       8.0398     -0.00000
     12       9.2237      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1144      1.00000
      2      -5.6450      1.00000
      3      -3.7300      1.00000
      4      -0.8814      1.00000
      5       0.4350      1.00000
      6       1.9125      1.00000
      7       2.6300      0.56633
      8       3.8503     -0.00000
      9       6.1173     -0.00000
     10       6.6460     -0.00000
     11       8.0398     -0.00000
     12       9.2242      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8294      1.00000
      2      -3.7881      1.00000
      3      -2.4143      1.00000
      4      -2.3281      1.00000
      5      -0.7589      1.00000
      6       0.0589      1.00000
      7       2.4384      1.02837
      8       2.8933     -0.03544
      9       5.3175     -0.00000
     10       5.8016     -0.00000
     11       8.6047      0.00000
     12       9.1432      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8294      1.00000
      2      -3.7881      1.00000
      3      -2.4143      1.00000
      4      -2.3281      1.00000
      5      -0.7589      1.00000
      6       0.0589      1.00000
      7       2.4384      1.02837
      8       2.8933     -0.03544
      9       5.3175     -0.00000
     10       5.8016     -0.00000
     11       8.6047      0.00000
     12       9.1479      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8294      1.00000
      2      -3.7881      1.00000
      3      -2.4143      1.00000
      4      -2.3281      1.00000
      5      -0.7589      1.00000
      6       0.0589      1.00000
      7       2.4384      1.02837
      8       2.8933     -0.03544
      9       5.3175     -0.00000
     10       5.8016     -0.00000
     11       8.6047      0.00000
     12       9.1625      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9309      1.00000
      2      -8.4732      1.00000
      3      -6.5504      1.00000
      4      -3.6234      1.00000
      5      -0.3968      1.00000
      6       3.6210     -0.00000
      7       5.6431     -0.00000
      8       7.5643     -0.00000
      9       7.6102     -0.00000
     10       8.6601      0.00000
     11       8.6943      0.00000
     12       9.6219      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9309      1.00000
      2      -8.4732      1.00000
      3      -6.5504      1.00000
      4      -3.6234      1.00000
      5      -0.3968      1.00000
      6       3.6210     -0.00000
      7       5.6431     -0.00000
      8       7.5643     -0.00000
      9       7.6102     -0.00000
     10       8.6601      0.00000
     11       8.6943      0.00000
     12       9.6219      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9309      1.00000
      2      -8.4732      1.00000
      3      -6.5504      1.00000
      4      -3.6234      1.00000
      5      -0.3968      1.00000
      6       3.6210     -0.00000
      7       5.6431     -0.00000
      8       7.5643     -0.00000
      9       7.6102     -0.00000
     10       8.6601      0.00000
     11       8.6943      0.00000
     12       9.6222      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.5892      1.00000
      3      -4.6685      1.00000
      4      -1.7420      1.00000
      5       1.3617      1.00000
      6       3.2246     -0.00017
      7       4.6278     -0.00000
      8       5.3823     -0.00000
      9       6.3553     -0.00000
     10       6.7093     -0.00000
     11       7.3943     -0.00000
     12       8.0719     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.5892      1.00000
      3      -4.6685      1.00000
      4      -1.7420      1.00000
      5       1.3617      1.00000
      6       3.2246     -0.00017
      7       4.6278     -0.00000
      8       5.3823     -0.00000
      9       6.3553     -0.00000
     10       6.7093     -0.00000
     11       7.3943     -0.00000
     12       8.0719     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.5892      1.00000
      3      -4.6685      1.00000
      4      -1.7420      1.00000
      5       1.3617      1.00000
      6       3.2246     -0.00017
      7       4.6278     -0.00000
      8       5.3823     -0.00000
      9       6.3553     -0.00000
     10       6.7093     -0.00000
     11       7.3943     -0.00000
     12       8.0719     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.5892      1.00000
      3      -4.6685      1.00000
      4      -1.7420      1.00000
      5       1.3617      1.00000
      6       3.2246     -0.00017
      7       4.6278     -0.00000
      8       5.3823     -0.00000
      9       6.3553     -0.00000
     10       6.7093     -0.00000
     11       7.3943     -0.00000
     12       8.0719     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.5892      1.00000
      3      -4.6685      1.00000
      4      -1.7420      1.00000
      5       1.3617      1.00000
      6       3.2246     -0.00017
      7       4.6278     -0.00000
      8       5.3823     -0.00000
      9       6.3553     -0.00000
     10       6.7093     -0.00000
     11       7.3943     -0.00000
     12       8.0719     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.5892      1.00000
      3      -4.6685      1.00000
      4      -1.7420      1.00000
      5       1.3617      1.00000
      6       3.2246     -0.00017
      7       4.6278     -0.00000
      8       5.3823     -0.00000
      9       6.3553     -0.00000
     10       6.7093     -0.00000
     11       7.3943     -0.00000
     12       8.0719     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2314      1.00000
      2      -3.7563      1.00000
      3      -1.8907      1.00000
      4      -1.4832      1.00000
      5      -0.0731      1.00000
      6       1.2666      1.00000
      7       2.1178      1.00061
      8       4.1752     -0.00000
      9       4.7546     -0.00000
     10       5.8915     -0.00000
     11       7.1246     -0.00000
     12       7.8112     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2314      1.00000
      2      -3.7563      1.00000
      3      -1.8907      1.00000
      4      -1.4832      1.00000
      5      -0.0731      1.00000
      6       1.2666      1.00000
      7       2.1178      1.00061
      8       4.1752     -0.00000
      9       4.7546     -0.00000
     10       5.8915     -0.00000
     11       7.1246     -0.00000
     12       7.8112     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2314      1.00000
      2      -3.7563      1.00000
      3      -1.8907      1.00000
      4      -1.4832      1.00000
      5      -0.0731      1.00000
      6       1.2666      1.00000
      7       2.1178      1.00061
      8       4.1752     -0.00000
      9       4.7546     -0.00000
     10       5.8915     -0.00000
     11       7.1246     -0.00000
     12       7.8112     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2314      1.00000
      2      -3.7563      1.00000
      3      -1.8907      1.00000
      4      -1.4832      1.00000
      5      -0.0731      1.00000
      6       1.2666      1.00000
      7       2.1178      1.00061
      8       4.1752     -0.00000
      9       4.7546     -0.00000
     10       5.8915     -0.00000
     11       7.1246     -0.00000
     12       7.8112     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2314      1.00000
      2      -3.7563      1.00000
      3      -1.8907      1.00000
      4      -1.4832      1.00000
      5      -0.0731      1.00000
      6       1.2666      1.00000
      7       2.1178      1.00061
      8       4.1752     -0.00000
      9       4.7546     -0.00000
     10       5.8915     -0.00000
     11       7.1246     -0.00000
     12       7.8112     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2314      1.00000
      2      -3.7563      1.00000
      3      -1.8907      1.00000
      4      -1.4832      1.00000
      5      -0.0731      1.00000
      6       1.2666      1.00000
      7       2.1178      1.00061
      8       4.1752     -0.00000
      9       4.7546     -0.00000
     10       5.8915     -0.00000
     11       7.1246     -0.00000
     12       7.8112     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7086      1.00000
      2      -4.2261      1.00000
      3      -2.3274      1.00000
      4       0.4156      1.00000
      5       1.5968      1.00000
      6       1.9015      1.00000
      7       3.1495     -0.00106
      8       3.4197     -0.00000
      9       4.0945     -0.00000
     10       4.8409     -0.00000
     11       5.6586     -0.00000
     12       7.4155     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7086      1.00000
      2      -4.2261      1.00000
      3      -2.3274      1.00000
      4       0.4156      1.00000
      5       1.5968      1.00000
      6       1.9015      1.00000
      7       3.1495     -0.00106
      8       3.4197     -0.00000
      9       4.0945     -0.00000
     10       4.8409     -0.00000
     11       5.6586     -0.00000
     12       7.4155     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7086      1.00000
      2      -4.2261      1.00000
      3      -2.3274      1.00000
      4       0.4156      1.00000
      5       1.5968      1.00000
      6       1.9015      1.00000
      7       3.1495     -0.00106
      8       3.4197     -0.00000
      9       4.0945     -0.00000
     10       4.8409     -0.00000
     11       5.6586     -0.00000
     12       7.4155     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4480      1.00000
      2      -2.3958      1.00000
      3      -0.9976      1.00000
      4      -0.9515      1.00000
      5       0.5579      1.00000
      6       1.2182      1.00000
      7       1.4108      1.00000
      8       2.5179      0.93591
      9       4.2072     -0.00000
     10       4.3261     -0.00000
     11       5.0759     -0.00000
     12       6.6764     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4480      1.00000
      2      -2.3958      1.00000
      3      -0.9976      1.00000
      4      -0.9515      1.00000
      5       0.5579      1.00000
      6       1.2182      1.00000
      7       1.4108      1.00000
      8       2.5179      0.93591
      9       4.2072     -0.00000
     10       4.3261     -0.00000
     11       5.0759     -0.00000
     12       6.6764     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4480      1.00000
      2      -2.3958      1.00000
      3      -0.9976      1.00000
      4      -0.9515      1.00000
      5       0.5579      1.00000
      6       1.2182      1.00000
      7       1.4108      1.00000
      8       2.5179      0.93591
      9       4.2072     -0.00000
     10       4.3261     -0.00000
     11       5.0759     -0.00000
     12       6.6764     -0.00000
 Fermi energy:         2.6448952189

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3337      1.00000
      2      -9.8812      1.00000
      3      -7.9582      1.00000
      4      -5.0469      1.00000
      5      -1.7768      1.00000
      6       2.3981      1.03541
      7       4.5020     -0.00000
      8       6.5544     -0.00000
      9       6.6910     -0.00000
     10      10.7340      0.00000
     11      10.9718      0.00000
     12      15.5947      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8663      1.00000
      2      -9.4123      1.00000
      3      -7.4894      1.00000
      4      -4.5723      1.00000
      5      -1.3165      1.00000
      6       2.8188     -0.00446
      7       4.8917     -0.00000
      8       6.9326     -0.00000
      9       7.0612     -0.00000
     10      10.6787      0.00000
     11      11.1346      0.00000
     12      11.3654      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8663      1.00000
      2      -9.4123      1.00000
      3      -7.4894      1.00000
      4      -4.5723      1.00000
      5      -1.3165      1.00000
      6       2.8188     -0.00446
      7       4.8917     -0.00000
      8       6.9326     -0.00000
      9       7.0612     -0.00000
     10      10.6787      0.00000
     11      11.1346      0.00000
     12      11.3654      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8663      1.00000
      2      -9.4123      1.00000
      3      -7.4894      1.00000
      4      -4.5723      1.00000
      5      -1.3165      1.00000
      6       2.8188     -0.00446
      7       4.8917     -0.00000
      8       6.9326     -0.00000
      9       7.0612     -0.00000
     10      10.6787      0.00000
     11      11.1346      0.00000
     12      11.3654      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4626      1.00000
      2      -8.0030      1.00000
      3      -6.0802      1.00000
      4      -3.1500      1.00000
      5       0.0574      1.00000
      6       3.9396     -0.00000
      7       5.4488     -0.00000
      8       6.2070     -0.00000
      9       6.8728     -0.00000
     10       8.0862     -0.00000
     11       8.2378      0.00000
     12       8.6542      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4626      1.00000
      2      -8.0030      1.00000
      3      -6.0802      1.00000
      4      -3.1500      1.00000
      5       0.0574      1.00000
      6       3.9396     -0.00000
      7       5.4488     -0.00000
      8       6.2070     -0.00000
      9       6.8728     -0.00000
     10       8.0862     -0.00000
     11       8.2378      0.00000
     12       8.6542      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4626      1.00000
      2      -8.0030      1.00000
      3      -6.0802      1.00000
      4      -3.1500      1.00000
      5       0.0574      1.00000
      6       3.9396     -0.00000
      7       5.4488     -0.00000
      8       6.2070     -0.00000
      9       6.8728     -0.00000
     10       8.0862     -0.00000
     11       8.2378      0.00000
     12       8.6542      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1144      1.00000
      2      -5.6450      1.00000
      3      -3.7300      1.00000
      4      -0.8814      1.00000
      5       0.4350      1.00000
      6       1.9125      1.00000
      7       2.6300      0.56643
      8       3.8503     -0.00000
      9       6.1173     -0.00000
     10       6.6460     -0.00000
     11       8.0398     -0.00000
     12       9.2218      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1144      1.00000
      2      -5.6450      1.00000
      3      -3.7300      1.00000
      4      -0.8814      1.00000
      5       0.4350      1.00000
      6       1.9125      1.00000
      7       2.6299      0.56644
      8       3.8503     -0.00000
      9       6.1173     -0.00000
     10       6.6460     -0.00000
     11       8.0398     -0.00000
     12       9.2239      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1144      1.00000
      2      -5.6450      1.00000
      3      -3.7300      1.00000
      4      -0.8814      1.00000
      5       0.4350      1.00000
      6       1.9125      1.00000
      7       2.6300      0.56644
      8       3.8503     -0.00000
      9       6.1173     -0.00000
     10       6.6460     -0.00000
     11       8.0398     -0.00000
     12       9.2218      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8294      1.00000
      2      -3.7881      1.00000
      3      -2.4143      1.00000
      4      -2.3281      1.00000
      5      -0.7589      1.00000
      6       0.0589      1.00000
      7       2.4384      1.02837
      8       2.8933     -0.03544
      9       5.3175     -0.00000
     10       5.8015     -0.00000
     11       8.6047      0.00000
     12       9.1487      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8294      1.00000
      2      -3.7881      1.00000
      3      -2.4143      1.00000
      4      -2.3281      1.00000
      5      -0.7589      1.00000
      6       0.0589      1.00000
      7       2.4384      1.02837
      8       2.8933     -0.03544
      9       5.3175     -0.00000
     10       5.8015     -0.00000
     11       8.6047      0.00000
     12       9.1479      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8294      1.00000
      2      -3.7881      1.00000
      3      -2.4143      1.00000
      4      -2.3281      1.00000
      5      -0.7589      1.00000
      6       0.0589      1.00000
      7       2.4384      1.02837
      8       2.8933     -0.03544
      9       5.3175     -0.00000
     10       5.8015     -0.00000
     11       8.6047      0.00000
     12       9.1477      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9309      1.00000
      2      -8.4732      1.00000
      3      -6.5504      1.00000
      4      -3.6234      1.00000
      5      -0.3968      1.00000
      6       3.6210     -0.00000
      7       5.6431     -0.00000
      8       7.5643     -0.00000
      9       7.6102     -0.00000
     10       8.6601      0.00000
     11       8.6943      0.00000
     12       9.6219      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9309      1.00000
      2      -8.4732      1.00000
      3      -6.5504      1.00000
      4      -3.6234      1.00000
      5      -0.3968      1.00000
      6       3.6210     -0.00000
      7       5.6431     -0.00000
      8       7.5643     -0.00000
      9       7.6102     -0.00000
     10       8.6601      0.00000
     11       8.6943      0.00000
     12       9.6219      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9309      1.00000
      2      -8.4732      1.00000
      3      -6.5504      1.00000
      4      -3.6234      1.00000
      5      -0.3968      1.00000
      6       3.6210     -0.00000
      7       5.6431     -0.00000
      8       7.5643     -0.00000
      9       7.6102     -0.00000
     10       8.6601      0.00000
     11       8.6943      0.00000
     12       9.6219      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.5892      1.00000
      3      -4.6685      1.00000
      4      -1.7420      1.00000
      5       1.3616      1.00000
      6       3.2246     -0.00017
      7       4.6277     -0.00000
      8       5.3823     -0.00000
      9       6.3553     -0.00000
     10       6.7093     -0.00000
     11       7.3943     -0.00000
     12       8.0719     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.5892      1.00000
      3      -4.6685      1.00000
      4      -1.7420      1.00000
      5       1.3616      1.00000
      6       3.2246     -0.00017
      7       4.6277     -0.00000
      8       5.3823     -0.00000
      9       6.3553     -0.00000
     10       6.7093     -0.00000
     11       7.3943     -0.00000
     12       8.0719     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.5892      1.00000
      3      -4.6685      1.00000
      4      -1.7420      1.00000
      5       1.3616      1.00000
      6       3.2246     -0.00017
      7       4.6277     -0.00000
      8       5.3823     -0.00000
      9       6.3553     -0.00000
     10       6.7093     -0.00000
     11       7.3943     -0.00000
     12       8.0719     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.5892      1.00000
      3      -4.6685      1.00000
      4      -1.7420      1.00000
      5       1.3616      1.00000
      6       3.2246     -0.00017
      7       4.6277     -0.00000
      8       5.3823     -0.00000
      9       6.3553     -0.00000
     10       6.7093     -0.00000
     11       7.3943     -0.00000
     12       8.0719     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.5892      1.00000
      3      -4.6685      1.00000
      4      -1.7420      1.00000
      5       1.3616      1.00000
      6       3.2246     -0.00017
      7       4.6277     -0.00000
      8       5.3823     -0.00000
      9       6.3553     -0.00000
     10       6.7093     -0.00000
     11       7.3943     -0.00000
     12       8.0719     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.5892      1.00000
      3      -4.6685      1.00000
      4      -1.7420      1.00000
      5       1.3616      1.00000
      6       3.2246     -0.00017
      7       4.6277     -0.00000
      8       5.3823     -0.00000
      9       6.3553     -0.00000
     10       6.7093     -0.00000
     11       7.3943     -0.00000
     12       8.0719     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2314      1.00000
      2      -3.7563      1.00000
      3      -1.8907      1.00000
      4      -1.4832      1.00000
      5      -0.0731      1.00000
      6       1.2666      1.00000
      7       2.1177      1.00061
      8       4.1751     -0.00000
      9       4.7546     -0.00000
     10       5.8915     -0.00000
     11       7.1246     -0.00000
     12       7.8112     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2314      1.00000
      2      -3.7563      1.00000
      3      -1.8907      1.00000
      4      -1.4832      1.00000
      5      -0.0731      1.00000
      6       1.2666      1.00000
      7       2.1177      1.00061
      8       4.1751     -0.00000
      9       4.7546     -0.00000
     10       5.8915     -0.00000
     11       7.1246     -0.00000
     12       7.8112     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2314      1.00000
      2      -3.7563      1.00000
      3      -1.8907      1.00000
      4      -1.4832      1.00000
      5      -0.0731      1.00000
      6       1.2666      1.00000
      7       2.1177      1.00061
      8       4.1751     -0.00000
      9       4.7546     -0.00000
     10       5.8915     -0.00000
     11       7.1246     -0.00000
     12       7.8112     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2314      1.00000
      2      -3.7563      1.00000
      3      -1.8907      1.00000
      4      -1.4832      1.00000
      5      -0.0731      1.00000
      6       1.2666      1.00000
      7       2.1177      1.00061
      8       4.1751     -0.00000
      9       4.7546     -0.00000
     10       5.8915     -0.00000
     11       7.1246     -0.00000
     12       7.8112     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2314      1.00000
      2      -3.7563      1.00000
      3      -1.8907      1.00000
      4      -1.4832      1.00000
      5      -0.0731      1.00000
      6       1.2666      1.00000
      7       2.1177      1.00061
      8       4.1751     -0.00000
      9       4.7546     -0.00000
     10       5.8915     -0.00000
     11       7.1246     -0.00000
     12       7.8112     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2314      1.00000
      2      -3.7563      1.00000
      3      -1.8907      1.00000
      4      -1.4832      1.00000
      5      -0.0731      1.00000
      6       1.2666      1.00000
      7       2.1177      1.00061
      8       4.1751     -0.00000
      9       4.7546     -0.00000
     10       5.8915     -0.00000
     11       7.1246     -0.00000
     12       7.8112     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7086      1.00000
      2      -4.2261      1.00000
      3      -2.3274      1.00000
      4       0.4156      1.00000
      5       1.5968      1.00000
      6       1.9015      1.00000
      7       3.1495     -0.00106
      8       3.4197     -0.00000
      9       4.0944     -0.00000
     10       4.8409     -0.00000
     11       5.6586     -0.00000
     12       7.4155     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7086      1.00000
      2      -4.2261      1.00000
      3      -2.3274      1.00000
      4       0.4156      1.00000
      5       1.5968      1.00000
      6       1.9015      1.00000
      7       3.1495     -0.00106
      8       3.4197     -0.00000
      9       4.0944     -0.00000
     10       4.8409     -0.00000
     11       5.6586     -0.00000
     12       7.4155     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7086      1.00000
      2      -4.2261      1.00000
      3      -2.3274      1.00000
      4       0.4156      1.00000
      5       1.5968      1.00000
      6       1.9015      1.00000
      7       3.1495     -0.00106
      8       3.4197     -0.00000
      9       4.0944     -0.00000
     10       4.8409     -0.00000
     11       5.6586     -0.00000
     12       7.4155     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4480      1.00000
      2      -2.3958      1.00000
      3      -0.9976      1.00000
      4      -0.9515      1.00000
      5       0.5579      1.00000
      6       1.2182      1.00000
      7       1.4108      1.00000
      8       2.5179      0.93591
      9       4.2072     -0.00000
     10       4.3261     -0.00000
     11       5.0759     -0.00000
     12       6.6764     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4480      1.00000
      2      -2.3958      1.00000
      3      -0.9976      1.00000
      4      -0.9515      1.00000
      5       0.5579      1.00000
      6       1.2182      1.00000
      7       1.4108      1.00000
      8       2.5179      0.93592
      9       4.2072     -0.00000
     10       4.3261     -0.00000
     11       5.0759     -0.00000
     12       6.6764     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4480      1.00000
      2      -2.3958      1.00000
      3      -0.9976      1.00000
      4      -0.9515      1.00000
      5       0.5579      1.00000
      6       1.2182      1.00000
      7       1.4108      1.00000
      8       2.5179      0.93591
      9       4.2072     -0.00000
     10       4.3261     -0.00000
     11       5.0759     -0.00000
     12       6.6764     -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
  8.081  13.795   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.795  23.544   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469   0.000   0.000  15.774   0.000   0.000
 -0.006  -0.010   0.000   5.472  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.081  13.795   0.000  -0.002   0.000   0.000  -0.006  -0.000
 13.795  23.544   0.000  -0.004   0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.774  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
118.450 -63.249  -0.000  -0.512   0.000   0.000   0.044  -0.000
-63.249  33.774   0.000   0.263  -0.000  -0.000  -0.022   0.000
 -0.000   0.000   2.103  -0.000  -0.000  -0.326  -0.000   0.000
 -0.512   0.263  -0.000   1.584   0.000  -0.000  -0.244  -0.000
  0.000  -0.000  -0.000   0.000   2.103   0.000  -0.000  -0.326
  0.000  -0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
  0.044  -0.022  -0.000  -0.244  -0.000   0.000   0.038   0.000
 -0.000   0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.5013: real time     29.6116
    FORNL :  cpu time      0.1811: real time      0.1824
    FORCOR:  cpu time      1.1986: real time      1.2014
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.676E-07 -.207E-06 0.156E+03   0.473E-13 0.266E-13 -.156E+03   -.115E-06 0.802E-07 -.650E+00
   0.348E-06 0.101E-05 0.552E+02   -.153E-12 -.940E-13 -.543E+02   -.363E-06 -.998E-06 -.862E+00
   -.212E-05 -.286E-05 -.545E+02   0.157E-12 0.921E-13 0.538E+02   0.228E-05 0.265E-05 0.752E+00
   0.336E-07 0.179E-05 -.157E+03   -.466E-13 -.253E-13 0.156E+03   0.818E-07 -.171E-05 0.790E+00
 -----------------------------------------------------------------------------------------------
   -.847E-06 0.264E-06 -.172E-01   0.416E-14 -.674E-15 -.284E-13   0.188E-05 0.205E-07 0.304E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.101871
      1.42873      0.82488      2.37269         0.000000      0.000000     -0.032257
      2.85746      1.64976      4.61688        -0.000000     -0.000000     -0.027319
      0.00000      0.00000      6.96670         0.000000      0.000000     -0.042295
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.014999


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97876086 eV

  energy  without entropy=      -10.97701913  energy(sigma->0) =      -10.97818028
 
 d Force = 0.3742523E-03[ 0.336E-03, 0.413E-03]  d Energy = 0.3888177E-03-0.146E-04
 d Force =-0.8034379E+00[-0.804E+00,-0.803E+00]  d Ewald  =-0.8034380E+00 0.482E-07


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


    POTLOK:  cpu time      1.1978: real time      1.2005


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.173E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.7242
 eigenvalue spectrum of G is  2.1364  5.3121


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


    WAVPRE:  cpu time      0.0035: real time      0.0374
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0168: real time      0.0169
    POTLOK:  cpu time      1.1981: real time      1.2007
    EDDIAG:  cpu time     40.2001: real time     40.3601
    CHARGE:  cpu time      0.0739: real time      0.0743
 writing wavefunctions
     LOOP+:  cpu time    488.9218: real time    491.0511


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


    POTLOK:  cpu time      0.4097: real time      0.4109
    SETDIJ:  cpu time      0.7910: real time      0.7926
    TRIAL :  cpu time     40.3051: real time     40.4646
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.5838: real time     41.7470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7082267E-03  (-0.6465086E-03)
 number of electron      12.0000000 magnetization      -0.0000102
 augmentation part       -0.0014158 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.45279840
  -Hartree energ DENC   =      -520.45538716
  -exchange      EXHF   =        26.63495740
  -V(xc)+E(xc)   XCENC  =       -66.85866738
  PAW double counting   =     82307.85599969   -82227.09877015
  entropy T*S    EENTRO =        -0.00128264
  eigenvalues    EBANDS =       -34.41705456
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97804441 eV

  energy without entropy =      -10.97676176  energy(sigma->0) =      -10.97761686
  exchange ACFDT corr.  =        -0.00276822  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7918: real time      0.7933
    TRIAL :  cpu time     40.3399: real time     40.4913
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.6175: real time     41.7720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4834011E-03  (-0.3800987E-03)
 number of electron      12.0000000 magnetization      -0.0000099
 augmentation part       -0.0014153 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.45279840
  -Hartree energ DENC   =      -520.79539531
  -exchange      EXHF   =        26.63738980
  -V(xc)+E(xc)   XCENC  =       -66.85785302
  PAW double counting   =     82305.83825094   -82225.08111241
  entropy T*S    EENTRO =        -0.00121626
  eigenvalues    EBANDS =       -34.08075671
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97852781 eV

  energy without entropy =      -10.97731155  energy(sigma->0) =      -10.97812239
  exchange ACFDT corr.  =        -0.00271299  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4088: real time      0.4100
    SETDIJ:  cpu time      0.7926: real time      0.7942
    TRIAL :  cpu time     40.3774: real time     40.5287
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0746: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     41.6549: real time     41.8092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2638922E-03  (-0.2009831E-03)
 number of electron      12.0000000 magnetization      -0.0000097
 augmentation part       -0.0014107 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.45279840
  -Hartree energ DENC   =      -521.05793400
  -exchange      EXHF   =        26.63951341
  -V(xc)+E(xc)   XCENC  =       -66.85713080
  PAW double counting   =     82304.82760526   -82224.07051888
  entropy T*S    EENTRO =        -0.00118657
  eigenvalues    EBANDS =       -33.82134198
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97879170 eV

  energy without entropy =      -10.97760513  energy(sigma->0) =      -10.97839618
  exchange ACFDT corr.  =        -0.00266187  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4090: real time      0.4102
    SETDIJ:  cpu time      0.7924: real time      0.7939
    TRIAL :  cpu time     40.2383: real time     40.3888
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.5157: real time     41.6692

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1561316E-03  (-0.1389580E-03)
 number of electron      12.0000000 magnetization      -0.0000094
 augmentation part       -0.0014036 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.45279840
  -Hartree energ DENC   =      -521.09725627
  -exchange      EXHF   =        26.64025261
  -V(xc)+E(xc)   XCENC  =       -66.85688065
  PAW double counting   =     82304.34576757   -82223.58863321
  entropy T*S    EENTRO =        -0.00118634
  eigenvalues    EBANDS =       -33.78324287
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97894783 eV

  energy without entropy =      -10.97776149  energy(sigma->0) =      -10.97855239
  exchange ACFDT corr.  =        -0.00263907  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4082: real time      0.4094
    SETDIJ:  cpu time      0.7915: real time      0.7929
    TRIAL :  cpu time     40.2574: real time     40.4088
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.5331: real time     41.6875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1078701E-03  (-0.7720706E-04)
 number of electron      12.0000000 magnetization      -0.0000092
 augmentation part       -0.0013974 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.45279840
  -Hartree energ DENC   =      -521.00105174
  -exchange      EXHF   =        26.63996384
  -V(xc)+E(xc)   XCENC  =       -66.85698394
  PAW double counting   =     82304.36484715   -82223.60764831
  entropy T*S    EENTRO =        -0.00119521
  eigenvalues    EBANDS =       -33.87922792
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97905570 eV

  energy without entropy =      -10.97786049  energy(sigma->0) =      -10.97865730
  exchange ACFDT corr.  =        -0.00263859  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4090: real time      0.4101
    SETDIJ:  cpu time      0.7924: real time      0.7938
    TRIAL :  cpu time     40.2034: real time     40.3550
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     41.4805: real time     41.6351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5813414E-04  (-0.4390226E-04)
 number of electron      12.0000000 magnetization      -0.0000089
 augmentation part       -0.0013937 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.45279840
  -Hartree energ DENC   =      -520.91347846
  -exchange      EXHF   =        26.63947674
  -V(xc)+E(xc)   XCENC  =       -66.85715628
  PAW double counting   =     82304.30221495   -82223.54496875
  entropy T*S    EENTRO =        -0.00119990
  eigenvalues    EBANDS =       -33.96623837
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97911384 eV

  energy without entropy =      -10.97791393  energy(sigma->0) =      -10.97871387
  exchange ACFDT corr.  =        -0.00264472  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4087: real time      0.4099
    SETDIJ:  cpu time      0.7913: real time      0.7928
    TRIAL :  cpu time     40.2490: real time     40.3995
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.5253: real time     41.6788

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3642633E-04  (-0.3146800E-04)
 number of electron      12.0000000 magnetization      -0.0000086
 augmentation part       -0.0013923 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.45279840
  -Hartree energ DENC   =      -520.89749820
  -exchange      EXHF   =        26.63926263
  -V(xc)+E(xc)   XCENC  =       -66.85723794
  PAW double counting   =     82303.76562529   -82223.00832802
  entropy T*S    EENTRO =        -0.00119863
  eigenvalues    EBANDS =       -33.98200567
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97915026 eV

  energy without entropy =      -10.97795163  energy(sigma->0) =      -10.97875072
  exchange ACFDT corr.  =        -0.00264746  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4091: real time      0.4104
    SETDIJ:  cpu time      0.7923: real time      0.7943
    TRIAL :  cpu time     40.2774: real time     40.4253
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     41.5546: real time     41.7063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2547444E-04  (-0.1779073E-04)
 number of electron      12.0000000 magnetization      -0.0000084
 augmentation part       -0.0013920 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.45279840
  -Hartree energ DENC   =      -520.92493106
  -exchange      EXHF   =        26.63929264
  -V(xc)+E(xc)   XCENC  =       -66.85723587
  PAW double counting   =     82302.67582601   -82221.91853232
  entropy T*S    EENTRO =        -0.00119481
  eigenvalues    EBANDS =       -33.95462806
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97917574 eV

  energy without entropy =      -10.97798093  energy(sigma->0) =      -10.97877747
  exchange ACFDT corr.  =        -0.00264565  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7941: real time      0.7959
    TRIAL :  cpu time     40.2756: real time     40.4218
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     41.5548: real time     41.7042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1465472E-04  (-0.1165843E-04)
 number of electron      12.0000000 magnetization      -0.0000081
 augmentation part       -0.0013918 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.45279840
  -Hartree energ DENC   =      -520.94868523
  -exchange      EXHF   =        26.63937835
  -V(xc)+E(xc)   XCENC  =       -66.85721314
  PAW double counting   =     82301.25016864   -82220.49286208
  entropy T*S    EENTRO =        -0.00119103
  eigenvalues    EBANDS =       -33.93101367
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97919039 eV

  energy without entropy =      -10.97799937  energy(sigma->0) =      -10.97879338
  exchange ACFDT corr.  =        -0.00264205  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7927: real time      0.7945
    TRIAL :  cpu time     40.2703: real time     40.4171
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     41.5480: real time     41.6981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1025621E-04  (-0.8334029E-05)
 number of electron      12.0000000 magnetization      -0.0000079
 augmentation part       -0.0013912 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.45279840
  -Hartree energ DENC   =      -520.95031982
  -exchange      EXHF   =        26.63941156
  -V(xc)+E(xc)   XCENC  =       -66.85720695
  PAW double counting   =     82300.22360734   -82219.46632071
  entropy T*S    EENTRO =        -0.00118758
  eigenvalues    EBANDS =       -33.92941259
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97920065 eV

  energy without entropy =      -10.97801306  energy(sigma->0) =      -10.97880479
  exchange ACFDT corr.  =        -0.00263866  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4097: real time      0.4109
    SETDIJ:  cpu time      0.7913: real time      0.7930
    TRIAL :  cpu time     40.2362: real time     40.3832
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.2071: real time     40.3545
    CHARGE:  cpu time      0.0739: real time      0.0743
    --------------------------------------------
      LOOP:  cpu time     81.7198: real time     82.0175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7174756E-05  (-0.5088271E-05)
 number of electron      12.0000000 magnetization      -0.0000077
 augmentation part       -0.0013904 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.45279840
  -Hartree energ DENC   =      -520.93893239
  -exchange      EXHF   =        26.63940007
  -V(xc)+E(xc)   XCENC  =       -66.85721434
  PAW double counting   =     82299.79958792   -82219.04231891
  entropy T*S    EENTRO =        -0.00118392
  eigenvalues    EBANDS =       -33.94077532
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97920782 eV

  energy without entropy =      -10.97802391  energy(sigma->0) =      -10.97881318
  exchange ACFDT corr.  =        -0.00263566  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9307


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2980       2 -70.2816       3 -70.2789       4 -70.2956
 
 
 
 E-fermi :   2.6449     XC(G=0):  -4.7650     alpha+bet : -8.1680

 Fermi energy:         2.6449028025

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3410      1.00000
      2      -9.8881      1.00000
      3      -7.9574      1.00000
      4      -5.0415      1.00000
      5      -1.7745      1.00000
      6       2.4080      1.03525
      7       4.5048     -0.00000
      8       6.5569     -0.00000
      9       6.6920     -0.00000
     10      10.7296      0.00000
     11      10.9776      0.00000
     12      15.5432      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8736      1.00000
      2      -9.4192      1.00000
      3      -7.4887      1.00000
      4      -4.5669      1.00000
      5      -1.3143      1.00000
      6       2.8282     -0.01354
      7       4.8944     -0.00000
      8       6.9349     -0.00000
      9       7.0620     -0.00000
     10      10.6732      0.00000
     11      11.1325      0.00000
     12      11.3660      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8736      1.00000
      2      -9.4192      1.00000
      3      -7.4887      1.00000
      4      -4.5669      1.00000
      5      -1.3143      1.00000
      6       2.8282     -0.01354
      7       4.8944     -0.00000
      8       6.9349     -0.00000
      9       7.0620     -0.00000
     10      10.6732      0.00000
     11      11.1325      0.00000
     12      11.3660      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8736      1.00000
      2      -9.4192      1.00000
      3      -7.4887      1.00000
      4      -4.5669      1.00000
      5      -1.3143      1.00000
      6       2.8282     -0.01354
      7       4.8944     -0.00000
      8       6.9349     -0.00000
      9       7.0620     -0.00000
     10      10.6732      0.00000
     11      11.1325      0.00000
     12      11.3660      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4700      1.00000
      2      -8.0101      1.00000
      3      -6.0797      1.00000
      4      -3.1449      1.00000
      5       0.0593      1.00000
      6       3.9461     -0.00000
      7       5.4446     -0.00000
      8       6.2076     -0.00000
      9       6.8666     -0.00000
     10       8.0872     -0.00000
     11       8.2388      0.00000
     12       8.6554      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4700      1.00000
      2      -8.0101      1.00000
      3      -6.0797      1.00000
      4      -3.1449      1.00000
      5       0.0593      1.00000
      6       3.9461     -0.00000
      7       5.4446     -0.00000
      8       6.2076     -0.00000
      9       6.8666     -0.00000
     10       8.0872     -0.00000
     11       8.2388      0.00000
     12       8.6554      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4700      1.00000
      2      -8.0101      1.00000
      3      -6.0797      1.00000
      4      -3.1449      1.00000
      5       0.0593      1.00000
      6       3.9461     -0.00000
      7       5.4446     -0.00000
      8       6.2076     -0.00000
      9       6.8666     -0.00000
     10       8.0872     -0.00000
     11       8.2388      0.00000
     12       8.6554      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1219      1.00000
      2      -5.6524      1.00000
      3      -3.7297      1.00000
      4      -0.8778      1.00000
      5       0.4283      1.00000
      6       1.9075      1.00000
      7       2.6299      0.56487
      8       3.8507     -0.00000
      9       6.1236     -0.00000
     10       6.6514     -0.00000
     11       8.0419     -0.00000
     12       9.2262      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1219      1.00000
      2      -5.6524      1.00000
      3      -3.7297      1.00000
      4      -0.8777      1.00000
      5       0.4283      1.00000
      6       1.9075      1.00000
      7       2.6299      0.56487
      8       3.8507     -0.00000
      9       6.1236     -0.00000
     10       6.6514     -0.00000
     11       8.0419     -0.00000
     12       9.2242      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1219      1.00000
      2      -5.6524      1.00000
      3      -3.7297      1.00000
      4      -0.8778      1.00000
      5       0.4283      1.00000
      6       1.9075      1.00000
      7       2.6299      0.56487
      8       3.8507     -0.00000
      9       6.1236     -0.00000
     10       6.6514     -0.00000
     11       8.0419     -0.00000
     12       9.2245      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8374      1.00000
      2      -3.7951      1.00000
      3      -2.4227      1.00000
      4      -2.3350      1.00000
      5      -0.7596      1.00000
      6       0.0603      1.00000
      7       2.4425      1.02640
      8       2.8988     -0.03522
      9       5.3183     -0.00000
     10       5.8043     -0.00000
     11       8.6124      0.00000
     12       9.1453      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8374      1.00000
      2      -3.7951      1.00000
      3      -2.4227      1.00000
      4      -2.3350      1.00000
      5      -0.7596      1.00000
      6       0.0603      1.00000
      7       2.4425      1.02640
      8       2.8988     -0.03522
      9       5.3183     -0.00000
     10       5.8043     -0.00000
     11       8.6124      0.00000
     12       9.1482      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8374      1.00000
      2      -3.7951      1.00000
      3      -2.4227      1.00000
      4      -2.3350      1.00000
      5      -0.7596      1.00000
      6       0.0603      1.00000
      7       2.4425      1.02640
      8       2.8988     -0.03522
      9       5.3183     -0.00000
     10       5.8043     -0.00000
     11       8.6124      0.00000
     12       9.1554      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9383      1.00000
      2      -8.4802      1.00000
      3      -6.5498      1.00000
      4      -3.6182      1.00000
      5      -0.3948      1.00000
      6       3.6291     -0.00000
      7       5.6454     -0.00000
      8       7.5651     -0.00000
      9       7.6077     -0.00000
     10       8.6553      0.00000
     11       8.6905      0.00000
     12       9.6154      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9383      1.00000
      2      -8.4802      1.00000
      3      -6.5498      1.00000
      4      -3.6182      1.00000
      5      -0.3948      1.00000
      6       3.6291     -0.00000
      7       5.6454     -0.00000
      8       7.5651     -0.00000
      9       7.6077     -0.00000
     10       8.6553      0.00000
     11       8.6905      0.00000
     12       9.6154      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9383      1.00000
      2      -8.4802      1.00000
      3      -6.5498      1.00000
      4      -3.6182      1.00000
      5      -0.3948      1.00000
      6       3.6291     -0.00000
      7       5.6454     -0.00000
      8       7.5651     -0.00000
      9       7.6077     -0.00000
     10       8.6553      0.00000
     11       8.6905      0.00000
     12       9.6156      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0641      1.00000
      2      -6.5964      1.00000
      3      -4.6681      1.00000
      4      -1.7372      1.00000
      5       1.3626      1.00000
      6       3.2186     -0.00020
      7       4.6215     -0.00000
      8       5.3865     -0.00000
      9       6.3552     -0.00000
     10       6.7052     -0.00000
     11       7.3947     -0.00000
     12       8.0668     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0641      1.00000
      2      -6.5964      1.00000
      3      -4.6681      1.00000
      4      -1.7372      1.00000
      5       1.3626      1.00000
      6       3.2186     -0.00020
      7       4.6215     -0.00000
      8       5.3865     -0.00000
      9       6.3552     -0.00000
     10       6.7052     -0.00000
     11       7.3947     -0.00000
     12       8.0668     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0641      1.00000
      2      -6.5964      1.00000
      3      -4.6681      1.00000
      4      -1.7372      1.00000
      5       1.3626      1.00000
      6       3.2186     -0.00020
      7       4.6215     -0.00000
      8       5.3865     -0.00000
      9       6.3552     -0.00000
     10       6.7052     -0.00000
     11       7.3947     -0.00000
     12       8.0668     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0641      1.00000
      2      -6.5964      1.00000
      3      -4.6681      1.00000
      4      -1.7372      1.00000
      5       1.3626      1.00000
      6       3.2186     -0.00020
      7       4.6215     -0.00000
      8       5.3865     -0.00000
      9       6.3552     -0.00000
     10       6.7052     -0.00000
     11       7.3947     -0.00000
     12       8.0668     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0641      1.00000
      2      -6.5964      1.00000
      3      -4.6681      1.00000
      4      -1.7372      1.00000
      5       1.3626      1.00000
      6       3.2186     -0.00020
      7       4.6215     -0.00000
      8       5.3865     -0.00000
      9       6.3552     -0.00000
     10       6.7052     -0.00000
     11       7.3947     -0.00000
     12       8.0668     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0641      1.00000
      2      -6.5964      1.00000
      3      -4.6681      1.00000
      4      -1.7372      1.00000
      5       1.3626      1.00000
      6       3.2186     -0.00020
      7       4.6215     -0.00000
      8       5.3865     -0.00000
      9       6.3552     -0.00000
     10       6.7052     -0.00000
     11       7.3947     -0.00000
     12       8.0668     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2390      1.00000
      2      -3.7639      1.00000
      3      -1.8911      1.00000
      4      -1.4907      1.00000
      5      -0.0796      1.00000
      6       1.2699      1.00000
      7       2.1183      1.00062
      8       4.1763     -0.00000
      9       4.7574     -0.00000
     10       5.8865     -0.00000
     11       7.1212     -0.00000
     12       7.8108     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2390      1.00000
      2      -3.7639      1.00000
      3      -1.8911      1.00000
      4      -1.4907      1.00000
      5      -0.0796      1.00000
      6       1.2699      1.00000
      7       2.1183      1.00062
      8       4.1763     -0.00000
      9       4.7574     -0.00000
     10       5.8865     -0.00000
     11       7.1212     -0.00000
     12       7.8108     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2390      1.00000
      2      -3.7639      1.00000
      3      -1.8911      1.00000
      4      -1.4907      1.00000
      5      -0.0796      1.00000
      6       1.2699      1.00000
      7       2.1183      1.00062
      8       4.1763     -0.00000
      9       4.7574     -0.00000
     10       5.8865     -0.00000
     11       7.1212     -0.00000
     12       7.8108     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2390      1.00000
      2      -3.7639      1.00000
      3      -1.8911      1.00000
      4      -1.4907      1.00000
      5      -0.0796      1.00000
      6       1.2699      1.00000
      7       2.1183      1.00062
      8       4.1763     -0.00000
      9       4.7574     -0.00000
     10       5.8865     -0.00000
     11       7.1212     -0.00000
     12       7.8108     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2390      1.00000
      2      -3.7639      1.00000
      3      -1.8911      1.00000
      4      -1.4907      1.00000
      5      -0.0796      1.00000
      6       1.2699      1.00000
      7       2.1183      1.00062
      8       4.1763     -0.00000
      9       4.7574     -0.00000
     10       5.8865     -0.00000
     11       7.1212     -0.00000
     12       7.8108     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2390      1.00000
      2      -3.7639      1.00000
      3      -1.8911      1.00000
      4      -1.4907      1.00000
      5      -0.0796      1.00000
      6       1.2699      1.00000
      7       2.1183      1.00062
      8       4.1763     -0.00000
      9       4.7574     -0.00000
     10       5.8865     -0.00000
     11       7.1212     -0.00000
     12       7.8108     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7162      1.00000
      2      -4.2338      1.00000
      3      -2.3275      1.00000
      4       0.4182      1.00000
      5       1.5889      1.00000
      6       1.8952      1.00000
      7       3.1434     -0.00120
      8       3.4130     -0.00000
      9       4.0949     -0.00000
     10       4.8404     -0.00000
     11       5.6601     -0.00000
     12       7.4213     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7162      1.00000
      2      -4.2338      1.00000
      3      -2.3275      1.00000
      4       0.4182      1.00000
      5       1.5889      1.00000
      6       1.8952      1.00000
      7       3.1434     -0.00120
      8       3.4130     -0.00000
      9       4.0949     -0.00000
     10       4.8404     -0.00000
     11       5.6601     -0.00000
     12       7.4213     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7162      1.00000
      2      -4.2338      1.00000
      3      -2.3275      1.00000
      4       0.4182      1.00000
      5       1.5889      1.00000
      6       1.8952      1.00000
      7       3.1434     -0.00120
      8       3.4130     -0.00000
      9       4.0949     -0.00000
     10       4.8404     -0.00000
     11       5.6601     -0.00000
     12       7.4213     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4562      1.00000
      2      -2.4029      1.00000
      3      -1.0067      1.00000
      4      -0.9586      1.00000
      5       0.5565      1.00000
      6       1.2109      1.00000
      7       1.4114      1.00000
      8       2.5118      0.94751
      9       4.2113     -0.00000
     10       4.3291     -0.00000
     11       5.0776     -0.00000
     12       6.6776     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4562      1.00000
      2      -2.4029      1.00000
      3      -1.0067      1.00000
      4      -0.9586      1.00000
      5       0.5565      1.00000
      6       1.2109      1.00000
      7       1.4114      1.00000
      8       2.5118      0.94751
      9       4.2113     -0.00000
     10       4.3291     -0.00000
     11       5.0776     -0.00000
     12       6.6776     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4562      1.00000
      2      -2.4029      1.00000
      3      -1.0067      1.00000
      4      -0.9586      1.00000
      5       0.5565      1.00000
      6       1.2109      1.00000
      7       1.4114      1.00000
      8       2.5118      0.94751
      9       4.2113     -0.00000
     10       4.3291     -0.00000
     11       5.0776     -0.00000
     12       6.6776     -0.00000
 Fermi energy:         2.6449028025

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3410      1.00000
      2      -9.8881      1.00000
      3      -7.9574      1.00000
      4      -5.0415      1.00000
      5      -1.7745      1.00000
      6       2.4080      1.03525
      7       4.5048     -0.00000
      8       6.5569     -0.00000
      9       6.6920     -0.00000
     10      10.7296      0.00000
     11      10.9776      0.00000
     12      15.5859      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8736      1.00000
      2      -9.4192      1.00000
      3      -7.4887      1.00000
      4      -4.5669      1.00000
      5      -1.3143      1.00000
      6       2.8282     -0.01353
      7       4.8944     -0.00000
      8       6.9349     -0.00000
      9       7.0620     -0.00000
     10      10.6732      0.00000
     11      11.1325      0.00000
     12      11.3660      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8736      1.00000
      2      -9.4192      1.00000
      3      -7.4887      1.00000
      4      -4.5669      1.00000
      5      -1.3143      1.00000
      6       2.8282     -0.01353
      7       4.8944     -0.00000
      8       6.9349     -0.00000
      9       7.0620     -0.00000
     10      10.6732      0.00000
     11      11.1325      0.00000
     12      11.3660      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8736      1.00000
      2      -9.4192      1.00000
      3      -7.4887      1.00000
      4      -4.5669      1.00000
      5      -1.3143      1.00000
      6       2.8282     -0.01353
      7       4.8944     -0.00000
      8       6.9349     -0.00000
      9       7.0620     -0.00000
     10      10.6732      0.00000
     11      11.1325      0.00000
     12      11.3660      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4700      1.00000
      2      -8.0101      1.00000
      3      -6.0797      1.00000
      4      -3.1449      1.00000
      5       0.0593      1.00000
      6       3.9461     -0.00000
      7       5.4446     -0.00000
      8       6.2075     -0.00000
      9       6.8666     -0.00000
     10       8.0872     -0.00000
     11       8.2388      0.00000
     12       8.6554      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4700      1.00000
      2      -8.0101      1.00000
      3      -6.0797      1.00000
      4      -3.1449      1.00000
      5       0.0593      1.00000
      6       3.9461     -0.00000
      7       5.4446     -0.00000
      8       6.2075     -0.00000
      9       6.8666     -0.00000
     10       8.0872     -0.00000
     11       8.2388      0.00000
     12       8.6554      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4700      1.00000
      2      -8.0101      1.00000
      3      -6.0797      1.00000
      4      -3.1449      1.00000
      5       0.0593      1.00000
      6       3.9461     -0.00000
      7       5.4446     -0.00000
      8       6.2075     -0.00000
      9       6.8666     -0.00000
     10       8.0872     -0.00000
     11       8.2388      0.00000
     12       8.6554      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1219      1.00000
      2      -5.6524      1.00000
      3      -3.7297      1.00000
      4      -0.8778      1.00000
      5       0.4283      1.00000
      6       1.9075      1.00000
      7       2.6299      0.56494
      8       3.8507     -0.00000
      9       6.1236     -0.00000
     10       6.6514     -0.00000
     11       8.0419     -0.00000
     12       9.2231      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1219      1.00000
      2      -5.6524      1.00000
      3      -3.7297      1.00000
      4      -0.8778      1.00000
      5       0.4283      1.00000
      6       1.9075      1.00000
      7       2.6299      0.56494
      8       3.8507     -0.00000
      9       6.1236     -0.00000
     10       6.6514     -0.00000
     11       8.0419     -0.00000
     12       9.2244      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1219      1.00000
      2      -5.6524      1.00000
      3      -3.7297      1.00000
      4      -0.8778      1.00000
      5       0.4283      1.00000
      6       1.9075      1.00000
      7       2.6299      0.56494
      8       3.8507     -0.00000
      9       6.1236     -0.00000
     10       6.6514     -0.00000
     11       8.0419     -0.00000
     12       9.2231      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8374      1.00000
      2      -3.7951      1.00000
      3      -2.4227      1.00000
      4      -2.3351      1.00000
      5      -0.7596      1.00000
      6       0.0602      1.00000
      7       2.4425      1.02641
      8       2.8988     -0.03522
      9       5.3183     -0.00000
     10       5.8043     -0.00000
     11       8.6124      0.00000
     12       9.1486      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8374      1.00000
      2      -3.7951      1.00000
      3      -2.4227      1.00000
      4      -2.3351      1.00000
      5      -0.7596      1.00000
      6       0.0602      1.00000
      7       2.4425      1.02641
      8       2.8988     -0.03522
      9       5.3183     -0.00000
     10       5.8043     -0.00000
     11       8.6124      0.00000
     12       9.1482      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8374      1.00000
      2      -3.7951      1.00000
      3      -2.4227      1.00000
      4      -2.3351      1.00000
      5      -0.7596      1.00000
      6       0.0602      1.00000
      7       2.4425      1.02641
      8       2.8988     -0.03522
      9       5.3183     -0.00000
     10       5.8043     -0.00000
     11       8.6124      0.00000
     12       9.1481      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9383      1.00000
      2      -8.4802      1.00000
      3      -6.5498      1.00000
      4      -3.6182      1.00000
      5      -0.3949      1.00000
      6       3.6291     -0.00000
      7       5.6454     -0.00000
      8       7.5651     -0.00000
      9       7.6077     -0.00000
     10       8.6552      0.00000
     11       8.6905      0.00000
     12       9.6154      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9383      1.00000
      2      -8.4802      1.00000
      3      -6.5498      1.00000
      4      -3.6182      1.00000
      5      -0.3949      1.00000
      6       3.6291     -0.00000
      7       5.6454     -0.00000
      8       7.5651     -0.00000
      9       7.6077     -0.00000
     10       8.6552      0.00000
     11       8.6905      0.00000
     12       9.6154      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9383      1.00000
      2      -8.4802      1.00000
      3      -6.5498      1.00000
      4      -3.6182      1.00000
      5      -0.3949      1.00000
      6       3.6291     -0.00000
      7       5.6454     -0.00000
      8       7.5651     -0.00000
      9       7.6077     -0.00000
     10       8.6552      0.00000
     11       8.6905      0.00000
     12       9.6154      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0641      1.00000
      2      -6.5965      1.00000
      3      -4.6681      1.00000
      4      -1.7372      1.00000
      5       1.3626      1.00000
      6       3.2185     -0.00020
      7       4.6215     -0.00000
      8       5.3865     -0.00000
      9       6.3552     -0.00000
     10       6.7052     -0.00000
     11       7.3947     -0.00000
     12       8.0668     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0641      1.00000
      2      -6.5965      1.00000
      3      -4.6681      1.00000
      4      -1.7372      1.00000
      5       1.3626      1.00000
      6       3.2185     -0.00020
      7       4.6215     -0.00000
      8       5.3865     -0.00000
      9       6.3552     -0.00000
     10       6.7052     -0.00000
     11       7.3947     -0.00000
     12       8.0668     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0641      1.00000
      2      -6.5965      1.00000
      3      -4.6681      1.00000
      4      -1.7372      1.00000
      5       1.3626      1.00000
      6       3.2185     -0.00020
      7       4.6215     -0.00000
      8       5.3865     -0.00000
      9       6.3552     -0.00000
     10       6.7052     -0.00000
     11       7.3947     -0.00000
     12       8.0668     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0641      1.00000
      2      -6.5965      1.00000
      3      -4.6681      1.00000
      4      -1.7372      1.00000
      5       1.3626      1.00000
      6       3.2185     -0.00020
      7       4.6215     -0.00000
      8       5.3865     -0.00000
      9       6.3552     -0.00000
     10       6.7052     -0.00000
     11       7.3947     -0.00000
     12       8.0668     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0641      1.00000
      2      -6.5965      1.00000
      3      -4.6681      1.00000
      4      -1.7372      1.00000
      5       1.3626      1.00000
      6       3.2185     -0.00020
      7       4.6215     -0.00000
      8       5.3865     -0.00000
      9       6.3552     -0.00000
     10       6.7052     -0.00000
     11       7.3947     -0.00000
     12       8.0668     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0641      1.00000
      2      -6.5965      1.00000
      3      -4.6681      1.00000
      4      -1.7372      1.00000
      5       1.3626      1.00000
      6       3.2185     -0.00020
      7       4.6215     -0.00000
      8       5.3865     -0.00000
      9       6.3552     -0.00000
     10       6.7052     -0.00000
     11       7.3947     -0.00000
     12       8.0668     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2390      1.00000
      2      -3.7639      1.00000
      3      -1.8911      1.00000
      4      -1.4907      1.00000
      5      -0.0796      1.00000
      6       1.2699      1.00000
      7       2.1183      1.00062
      8       4.1763     -0.00000
      9       4.7574     -0.00000
     10       5.8865     -0.00000
     11       7.1212     -0.00000
     12       7.8108     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2390      1.00000
      2      -3.7639      1.00000
      3      -1.8911      1.00000
      4      -1.4907      1.00000
      5      -0.0796      1.00000
      6       1.2699      1.00000
      7       2.1183      1.00062
      8       4.1763     -0.00000
      9       4.7574     -0.00000
     10       5.8865     -0.00000
     11       7.1212     -0.00000
     12       7.8108     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2390      1.00000
      2      -3.7639      1.00000
      3      -1.8911      1.00000
      4      -1.4907      1.00000
      5      -0.0796      1.00000
      6       1.2699      1.00000
      7       2.1183      1.00062
      8       4.1763     -0.00000
      9       4.7574     -0.00000
     10       5.8865     -0.00000
     11       7.1212     -0.00000
     12       7.8108     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2390      1.00000
      2      -3.7639      1.00000
      3      -1.8911      1.00000
      4      -1.4907      1.00000
      5      -0.0796      1.00000
      6       1.2699      1.00000
      7       2.1183      1.00062
      8       4.1763     -0.00000
      9       4.7574     -0.00000
     10       5.8865     -0.00000
     11       7.1212     -0.00000
     12       7.8108     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2390      1.00000
      2      -3.7639      1.00000
      3      -1.8911      1.00000
      4      -1.4907      1.00000
      5      -0.0796      1.00000
      6       1.2699      1.00000
      7       2.1183      1.00062
      8       4.1763     -0.00000
      9       4.7574     -0.00000
     10       5.8865     -0.00000
     11       7.1212     -0.00000
     12       7.8108     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2390      1.00000
      2      -3.7639      1.00000
      3      -1.8911      1.00000
      4      -1.4907      1.00000
      5      -0.0796      1.00000
      6       1.2699      1.00000
      7       2.1183      1.00062
      8       4.1763     -0.00000
      9       4.7574     -0.00000
     10       5.8865     -0.00000
     11       7.1212     -0.00000
     12       7.8108     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7162      1.00000
      2      -4.2338      1.00000
      3      -2.3275      1.00000
      4       0.4182      1.00000
      5       1.5889      1.00000
      6       1.8952      1.00000
      7       3.1434     -0.00120
      8       3.4130     -0.00000
      9       4.0949     -0.00000
     10       4.8404     -0.00000
     11       5.6601     -0.00000
     12       7.4213     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7162      1.00000
      2      -4.2338      1.00000
      3      -2.3275      1.00000
      4       0.4182      1.00000
      5       1.5889      1.00000
      6       1.8952      1.00000
      7       3.1434     -0.00120
      8       3.4130     -0.00000
      9       4.0949     -0.00000
     10       4.8404     -0.00000
     11       5.6601     -0.00000
     12       7.4213     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7162      1.00000
      2      -4.2338      1.00000
      3      -2.3275      1.00000
      4       0.4182      1.00000
      5       1.5889      1.00000
      6       1.8952      1.00000
      7       3.1434     -0.00120
      8       3.4130     -0.00000
      9       4.0949     -0.00000
     10       4.8404     -0.00000
     11       5.6601     -0.00000
     12       7.4213     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4562      1.00000
      2      -2.4029      1.00000
      3      -1.0067      1.00000
      4      -0.9586      1.00000
      5       0.5565      1.00000
      6       1.2109      1.00000
      7       1.4114      1.00000
      8       2.5118      0.94751
      9       4.2113     -0.00000
     10       4.3291     -0.00000
     11       5.0776     -0.00000
     12       6.6775     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4562      1.00000
      2      -2.4029      1.00000
      3      -1.0067      1.00000
      4      -0.9586      1.00000
      5       0.5565      1.00000
      6       1.2109      1.00000
      7       1.4114      1.00000
      8       2.5118      0.94752
      9       4.2113     -0.00000
     10       4.3291     -0.00000
     11       5.0776     -0.00000
     12       6.6775     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4562      1.00000
      2      -2.4029      1.00000
      3      -1.0067      1.00000
      4      -0.9586      1.00000
      5       0.5565      1.00000
      6       1.2109      1.00000
      7       1.4114      1.00000
      8       2.5118      0.94751
      9       4.2113     -0.00000
     10       4.3291     -0.00000
     11       5.0776     -0.00000
     12       6.6775     -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
  8.081  13.795   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.795  23.544   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.774  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.081  13.795   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.795  23.544   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.774  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
118.424 -63.236  -0.000  -0.509   0.000   0.000   0.044  -0.000
-63.236  33.767   0.000   0.262  -0.000  -0.000  -0.022   0.000
 -0.000   0.000   2.104   0.000  -0.000  -0.326  -0.000   0.000
 -0.509   0.262   0.000   1.587   0.000  -0.000  -0.244  -0.000
  0.000  -0.000  -0.000   0.000   2.104   0.000  -0.000  -0.326
  0.000  -0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
  0.044  -0.022  -0.000  -0.244  -0.000   0.000   0.038   0.000
 -0.000   0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.5700: real time     29.6750
    FORNL :  cpu time      0.1776: real time      0.1788
    FORCOR:  cpu time      1.1983: real time      1.2012
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.208E-06 0.663E-08 0.156E+03   0.437E-13 0.234E-13 -.156E+03   -.213E-06 -.458E-07 -.660E+00
   0.428E-06 0.618E-06 0.552E+02   -.154E-12 -.927E-13 -.544E+02   -.322E-06 -.552E-06 -.854E+00
   -.756E-06 -.967E-06 -.545E+02   0.156E-12 0.925E-13 0.538E+02   0.866E-06 0.847E-06 0.742E+00
   -.356E-06 0.617E-06 -.157E+03   -.414E-13 -.239E-13 0.156E+03   0.475E-06 -.552E-06 0.808E+00
 -----------------------------------------------------------------------------------------------
   0.494E-06 0.873E-06 -.244E-01   0.416E-14 -.674E-15 0.284E-13   0.806E-06 -.304E-06 0.359E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.092372
      1.42873      0.82488      2.37018        -0.000001     -0.000000     -0.034364
      2.85746      1.64976      4.61378         0.000000     -0.000000     -0.025594
      0.00000      0.00000      6.96007         0.000001      0.000000     -0.032414
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.013491


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97920782 eV

  energy  without entropy=      -10.97802391  energy(sigma->0) =      -10.97881318
 
 d Force = 0.4136906E-03[ 0.381E-03, 0.447E-03]  d Energy = 0.4469626E-03-0.333E-04
 d Force =-0.1067639E+01[-0.107E+01,-0.107E+01]  d Ewald  =-0.1067639E+01 0.267E-07


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


    POTLOK:  cpu time      1.1979: real time      1.2008


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.139E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  12.9576
 eigenvalue spectrum of G is 12.9576


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


    WAVPRE:  cpu time      0.0037: real time      0.0629
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0169: real time      0.0170
    POTLOK:  cpu time      1.1970: real time      1.2000
    EDDIAG:  cpu time     40.2285: real time     40.3769
    CHARGE:  cpu time      0.0743: real time      0.0747
 writing wavefunctions
     LOOP+:  cpu time    571.2080: real time    573.5108


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


    POTLOK:  cpu time      0.4283: real time      0.4296
    SETDIJ:  cpu time      0.7920: real time      0.7937
    TRIAL :  cpu time     40.3108: real time     40.4538
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     41.6084: real time     41.8240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8016767E-02  (-0.4656276E-02)
 number of electron      12.0000000 magnetization      -0.0000061
 augmentation part       -0.0013971 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.41264356
  -Hartree energ DENC   =      -522.73991879
  -exchange      EXHF   =        26.65413001
  -V(xc)+E(xc)   XCENC  =       -66.85240838
  PAW double counting   =     82136.76818783   -82056.01207580
  entropy T*S    EENTRO =        -0.00022187
  eigenvalues    EBANDS =       -35.11082368
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97118388 eV

  energy without entropy =      -10.97096201  energy(sigma->0) =      -10.97110993
  exchange ACFDT corr.  =        -0.00200812  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4094: real time      0.4106
    SETDIJ:  cpu time      0.7914: real time      0.7931
    TRIAL :  cpu time     40.2720: real time     40.4156
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     41.5490: real time     41.6958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3546330E-02  (-0.3087674E-02)
 number of electron      12.0000000 magnetization      -0.0000060
 augmentation part       -0.0013820 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.41264356
  -Hartree energ DENC   =      -523.48479445
  -exchange      EXHF   =        26.65974776
  -V(xc)+E(xc)   XCENC  =       -66.85050420
  PAW double counting   =     82125.89934362   -82045.14337112
  entropy T*S    EENTRO =        -0.00010039
  eigenvalues    EBANDS =       -34.37700667
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97473021 eV

  energy without entropy =      -10.97462983  energy(sigma->0) =      -10.97469675
  exchange ACFDT corr.  =        -0.00216326  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7924: real time      0.7941
    TRIAL :  cpu time     40.0662: real time     40.2090
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     41.3440: real time     41.4901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2290474E-02  (-0.1773626E-02)
 number of electron      12.0000000 magnetization      -0.0000058
 augmentation part       -0.0013550 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.41264356
  -Hartree energ DENC   =      -524.06964295
  -exchange      EXHF   =        26.66477734
  -V(xc)+E(xc)   XCENC  =       -66.84877228
  PAW double counting   =     82122.18902944   -82041.43315434
  entropy T*S    EENTRO =        -0.00004333
  eigenvalues    EBANDS =       -33.80123421
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97702069 eV

  energy without entropy =      -10.97697736  energy(sigma->0) =      -10.97700624
  exchange ACFDT corr.  =        -0.00184458  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4084: real time      0.4095
    SETDIJ:  cpu time      0.7932: real time      0.7949
    TRIAL :  cpu time     40.1508: real time     40.2945
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.4284: real time     41.5753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1346969E-02  (-0.1034584E-02)
 number of electron      12.0000000 magnetization      -0.0000056
 augmentation part       -0.0013227 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.41264356
  -Hartree energ DENC   =      -524.17674370
  -exchange      EXHF   =        26.66674440
  -V(xc)+E(xc)   XCENC  =       -66.84809426
  PAW double counting   =     82127.09580135   -82046.33981943
  entropy T*S    EENTRO =        -0.00004092
  eigenvalues    EBANDS =       -33.69828941
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97836766 eV

  energy without entropy =      -10.97832673  energy(sigma->0) =      -10.97835402
  exchange ACFDT corr.  =        -0.00180774  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7907: real time      0.7924
    TRIAL :  cpu time     40.2683: real time     40.4113
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.5442: real time     41.6905

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8038936E-03  (-0.6057775E-03)
 number of electron      12.0000000 magnetization      -0.0000055
 augmentation part       -0.0012939 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.41264356
  -Hartree energ DENC   =      -523.98314681
  -exchange      EXHF   =        26.66628551
  -V(xc)+E(xc)   XCENC  =       -66.84827084
  PAW double counting   =     82137.50498333   -82056.74887789
  entropy T*S    EENTRO =        -0.00005994
  eigenvalues    EBANDS =       -33.89218064
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97917155 eV

  energy without entropy =      -10.97911161  energy(sigma->0) =      -10.97915157
  exchange ACFDT corr.  =        -0.00180486  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4088: real time      0.4100
    SETDIJ:  cpu time      0.7906: real time      0.7922
    TRIAL :  cpu time     40.2660: real time     40.4099
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.5414: real time     41.6885

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4565956E-03  (-0.3199798E-03)
 number of electron      12.0000000 magnetization      -0.0000053
 augmentation part       -0.0012737 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.41264356
  -Hartree energ DENC   =      -523.79123105
  -exchange      EXHF   =        26.66514965
  -V(xc)+E(xc)   XCENC  =       -66.84869169
  PAW double counting   =     82148.79046412   -82068.03423033
  entropy T*S    EENTRO =        -0.00007496
  eigenvalues    EBANDS =       -34.08310561
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97962814 eV

  energy without entropy =      -10.97955318  energy(sigma->0) =      -10.97960316
  exchange ACFDT corr.  =        -0.00181517  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4090: real time      0.4102
    SETDIJ:  cpu time      0.7934: real time      0.7952
    TRIAL :  cpu time     40.3121: real time     40.4560
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.5908: real time     41.7380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2530859E-03  (-0.2037010E-03)
 number of electron      12.0000000 magnetization      -0.0000052
 augmentation part       -0.0012621 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.41264356
  -Hartree energ DENC   =      -523.74224342
  -exchange      EXHF   =        26.66449325
  -V(xc)+E(xc)   XCENC  =       -66.84895405
  PAW double counting   =     82158.78228607   -82078.02599412
  entropy T*S    EENTRO =        -0.00007882
  eigenvalues    EBANDS =       -34.13147071
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97988123 eV

  energy without entropy =      -10.97980241  energy(sigma->0) =      -10.97985496
  exchange ACFDT corr.  =        -0.00182298  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7944: real time      0.7962
    TRIAL :  cpu time     40.1997: real time     40.3434
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     41.4799: real time     41.6269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1601382E-03  (-0.1103117E-03)
 number of electron      12.0000000 magnetization      -0.0000050
 augmentation part       -0.0012562 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.41264356
  -Hartree energ DENC   =      -523.78793941
  -exchange      EXHF   =        26.66442850
  -V(xc)+E(xc)   XCENC  =       -66.84901529
  PAW double counting   =     82166.98049474   -82086.22420714
  entropy T*S    EENTRO =        -0.00007546
  eigenvalues    EBANDS =       -34.08580066
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98004137 eV

  energy without entropy =      -10.97996591  energy(sigma->0) =      -10.98001621
  exchange ACFDT corr.  =        -0.00182381  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4105
    SETDIJ:  cpu time      0.7910: real time      0.7927
    TRIAL :  cpu time     40.2173: real time     40.3606
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     41.4936: real time     41.6401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8921452E-04  (-0.7141206E-04)
 number of electron      12.0000000 magnetization      -0.0000049
 augmentation part       -0.0012514 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.41264356
  -Hartree energ DENC   =      -523.83441968
  -exchange      EXHF   =        26.66460714
  -V(xc)+E(xc)   XCENC  =       -66.84898599
  PAW double counting   =     82174.17014065   -82093.41386353
  entropy T*S    EENTRO =        -0.00006983
  eigenvalues    EBANDS =       -34.03961042
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98013058 eV

  energy without entropy =      -10.98006075  energy(sigma->0) =      -10.98010731
  exchange ACFDT corr.  =        -0.00182017  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4097: real time      0.4109
    SETDIJ:  cpu time      0.7924: real time      0.7941
    TRIAL :  cpu time     40.2012: real time     40.3446
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     41.4795: real time     41.6261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6038216E-04  (-0.4550725E-04)
 number of electron      12.0000000 magnetization      -0.0000047
 augmentation part       -0.0012462 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.41264356
  -Hartree energ DENC   =      -523.84142507
  -exchange      EXHF   =        26.66474467
  -V(xc)+E(xc)   XCENC  =       -66.84896065
  PAW double counting   =     82182.55605277   -82101.79981807
  entropy T*S    EENTRO =        -0.00006404
  eigenvalues    EBANDS =       -34.03279150
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98019097 eV

  energy without entropy =      -10.98012692  energy(sigma->0) =      -10.98016962
  exchange ACFDT corr.  =        -0.00181522  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4096: real time      0.4108
    SETDIJ:  cpu time      0.7924: real time      0.7941
    TRIAL :  cpu time     40.1900: real time     40.3346
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     41.4679: real time     41.6157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3756391E-04  (-0.2567723E-04)
 number of electron      12.0000000 magnetization      -0.0000046
 augmentation part       -0.0012405 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.41264356
  -Hartree energ DENC   =      -523.82357320
  -exchange      EXHF   =        26.66479122
  -V(xc)+E(xc)   XCENC  =       -66.84895826
  PAW double counting   =     82192.23517781   -82111.47896726
  entropy T*S    EENTRO =        -0.00005846
  eigenvalues    EBANDS =       -34.05071151
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98022853 eV

  energy without entropy =      -10.98017007  energy(sigma->0) =      -10.98020904
  exchange ACFDT corr.  =        -0.00181036  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7912: real time      0.7929
    TRIAL :  cpu time     40.1710: real time     40.3139
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     41.4474: real time     41.5936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2111658E-04  (-0.1416158E-04)
 number of electron      12.0000000 magnetization      -0.0000045
 augmentation part       -0.0012348 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.41264356
  -Hartree energ DENC   =      -523.80885266
  -exchange      EXHF   =        26.66481200
  -V(xc)+E(xc)   XCENC  =       -66.84895623
  PAW double counting   =     82202.67324841   -82121.91705547
  entropy T*S    EENTRO =        -0.00005331
  eigenvalues    EBANDS =       -34.06546394
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98024965 eV

  energy without entropy =      -10.98019633  energy(sigma->0) =      -10.98023188
  exchange ACFDT corr.  =        -0.00180584  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7927: real time      0.7943
    TRIAL :  cpu time     40.1987: real time     40.3420
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.4767: real time     41.6232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1181224E-04  (-0.8603963E-05)
 number of electron      12.0000000 magnetization      -0.0000043
 augmentation part       -0.0012299 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.41264356
  -Hartree energ DENC   =      -523.80898409
  -exchange      EXHF   =        26.66484875
  -V(xc)+E(xc)   XCENC  =       -66.84894460
  PAW double counting   =     82212.96801683   -82132.21185271
  entropy T*S    EENTRO =        -0.00004907
  eigenvalues    EBANDS =       -34.06536902
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98026146 eV

  energy without entropy =      -10.98021239  energy(sigma->0) =      -10.98024510
  exchange ACFDT corr.  =        -0.00180178  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4097: real time      0.4109
    SETDIJ:  cpu time      0.7907: real time      0.7924
    TRIAL :  cpu time     40.2586: real time     40.4030
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.1307: real time     40.2730
    CHARGE:  cpu time      0.0740: real time      0.0744
    --------------------------------------------
      LOOP:  cpu time     81.6652: real time     81.9552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7249797E-05  (-0.5128775E-05)
 number of electron      12.0000000 magnetization      -0.0000042
 augmentation part       -0.0012265 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.41264356
  -Hartree energ DENC   =      -523.81778102
  -exchange      EXHF   =        26.66490302
  -V(xc)+E(xc)   XCENC  =       -66.84893155
  PAW double counting   =     82222.00455296   -82141.24839837
  entropy T*S    EENTRO =        -0.00004597
  eigenvalues    EBANDS =       -34.05662493
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98026871 eV

  energy without entropy =      -10.98022273  energy(sigma->0) =      -10.98025338
  exchange ACFDT corr.  =        -0.00179844  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9835


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2960       2 -70.2863       3 -70.2818       4 -70.2909
 
 
 
 E-fermi :   2.6419     XC(G=0):  -4.7602     alpha+bet : -8.1680

 Fermi energy:         2.6418773451

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3610      1.00000
      2      -9.9105      1.00000
      3      -7.9562      1.00000
      4      -5.0279      1.00000
      5      -1.7693      1.00000
      6       2.4319      1.02983
      7       4.5177     -0.00000
      8       6.5640     -0.00000
      9       6.7053     -0.00000
     10      10.7262      0.00000
     11      10.9941      0.00000
     12      15.5258      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8937      1.00000
      2      -9.4418      1.00000
      3      -7.4875      1.00000
      4      -4.5535      1.00000
      5      -1.3093      1.00000
      6       2.8508     -0.02893
      7       4.9069     -0.00000
      8       6.9417     -0.00000
      9       7.0745     -0.00000
     10      10.6596      0.00000
     11      11.1335      0.00000
     12      11.3676      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8937      1.00000
      2      -9.4418      1.00000
      3      -7.4875      1.00000
      4      -4.5535      1.00000
      5      -1.3093      1.00000
      6       2.8508     -0.02893
      7       4.9069     -0.00000
      8       6.9417     -0.00000
      9       7.0745     -0.00000
     10      10.6596      0.00000
     11      11.1335      0.00000
     12      11.3675      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8937      1.00000
      2      -9.4418      1.00000
      3      -7.4875      1.00000
      4      -4.5535      1.00000
      5      -1.3093      1.00000
      6       2.8508     -0.02893
      7       4.9069     -0.00000
      8       6.9417     -0.00000
      9       7.0745     -0.00000
     10      10.6596      0.00000
     11      11.1335      0.00000
     12      11.3676      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4902      1.00000
      2      -8.0331      1.00000
      3      -6.0789      1.00000
      4      -3.1319      1.00000
      5       0.0637      1.00000
      6       3.9621     -0.00000
      7       5.4334     -0.00000
      8       6.2149     -0.00000
      9       6.8462     -0.00000
     10       8.0938     -0.00000
     11       8.2457      0.00000
     12       8.6604      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4902      1.00000
      2      -8.0331      1.00000
      3      -6.0789      1.00000
      4      -3.1319      1.00000
      5       0.0637      1.00000
      6       3.9621     -0.00000
      7       5.4334     -0.00000
      8       6.2149     -0.00000
      9       6.8462     -0.00000
     10       8.0938     -0.00000
     11       8.2457      0.00000
     12       8.6604      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4902      1.00000
      2      -8.0331      1.00000
      3      -6.0789      1.00000
      4      -3.1319      1.00000
      5       0.0637      1.00000
      6       3.9621     -0.00000
      7       5.4334     -0.00000
      8       6.2149     -0.00000
      9       6.8462     -0.00000
     10       8.0938     -0.00000
     11       8.2457      0.00000
     12       8.6604      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1423      1.00000
      2      -5.6762      1.00000
      3      -3.7297      1.00000
      4      -0.8685      1.00000
      5       0.4097      1.00000
      6       1.8909      1.00000
      7       2.6289      0.55633
      8       3.8514     -0.00000
      9       6.1398     -0.00000
     10       6.6655     -0.00000
     11       8.0532     -0.00000
     12       9.2289      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1423      1.00000
      2      -5.6762      1.00000
      3      -3.7297      1.00000
      4      -0.8685      1.00000
      5       0.4097      1.00000
      6       1.8909      1.00000
      7       2.6289      0.55633
      8       3.8514     -0.00000
      9       6.1398     -0.00000
     10       6.6655     -0.00000
     11       8.0532     -0.00000
     12       9.2278      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1423      1.00000
      2      -5.6762      1.00000
      3      -3.7297      1.00000
      4      -0.8685      1.00000
      5       0.4097      1.00000
      6       1.8909      1.00000
      7       2.6289      0.55633
      8       3.8514     -0.00000
      9       6.1398     -0.00000
     10       6.6655     -0.00000
     11       8.0532     -0.00000
     12       9.2280      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8596      1.00000
      2      -3.8141      1.00000
      3      -2.4489      1.00000
      4      -2.3579      1.00000
      5      -0.7623      1.00000
      6       0.0636      1.00000
      7       2.4534      1.01816
      8       2.9131     -0.03337
      9       5.3199     -0.00000
     10       5.8113     -0.00000
     11       8.6328      0.00000
     12       9.1513      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8596      1.00000
      2      -3.8141      1.00000
      3      -2.4489      1.00000
      4      -2.3579      1.00000
      5      -0.7623      1.00000
      6       0.0636      1.00000
      7       2.4534      1.01816
      8       2.9131     -0.03337
      9       5.3199     -0.00000
     10       5.8113     -0.00000
     11       8.6328      0.00000
     12       9.1531      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8596      1.00000
      2      -3.8141      1.00000
      3      -2.4489      1.00000
      4      -2.3579      1.00000
      5      -0.7623      1.00000
      6       0.0636      1.00000
      7       2.4534      1.01816
      8       2.9131     -0.03337
      9       5.3199     -0.00000
     10       5.8113     -0.00000
     11       8.6328      0.00000
     12       9.1568      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9585      1.00000
      2      -8.5031      1.00000
      3      -6.5489      1.00000
      4      -3.6050      1.00000
      5      -0.3902      1.00000
      6       3.6494     -0.00000
      7       5.6568     -0.00000
      8       7.5678     -0.00000
      9       7.6088     -0.00000
     10       8.6430      0.00000
     11       8.6824      0.00000
     12       9.5943      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9585      1.00000
      2      -8.5031      1.00000
      3      -6.5489      1.00000
      4      -3.6050      1.00000
      5      -0.3902      1.00000
      6       3.6494     -0.00000
      7       5.6568     -0.00000
      8       7.5678     -0.00000
      9       7.6088     -0.00000
     10       8.6430      0.00000
     11       8.6824      0.00000
     12       9.5943      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9585      1.00000
      2      -8.5031      1.00000
      3      -6.5489      1.00000
      4      -3.6050      1.00000
      5      -0.3902      1.00000
      6       3.6494     -0.00000
      7       5.6568     -0.00000
      8       7.5678     -0.00000
      9       7.6088     -0.00000
     10       8.6430      0.00000
     11       8.6824      0.00000
     12       9.5946      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6199      1.00000
      3      -4.6677      1.00000
      4      -1.7249      1.00000
      5       1.3646      1.00000
      6       3.2022     -0.00027
      7       4.6009     -0.00000
      8       5.3970     -0.00000
      9       6.3543     -0.00000
     10       6.6938     -0.00000
     11       7.4019     -0.00000
     12       8.0500     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6199      1.00000
      3      -4.6677      1.00000
      4      -1.7249      1.00000
      5       1.3646      1.00000
      6       3.2022     -0.00027
      7       4.6009     -0.00000
      8       5.3970     -0.00000
      9       6.3543     -0.00000
     10       6.6938     -0.00000
     11       7.4019     -0.00000
     12       8.0500     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6199      1.00000
      3      -4.6677      1.00000
      4      -1.7249      1.00000
      5       1.3646      1.00000
      6       3.2022     -0.00027
      7       4.6009     -0.00000
      8       5.3970     -0.00000
      9       6.3543     -0.00000
     10       6.6938     -0.00000
     11       7.4019     -0.00000
     12       8.0500     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6199      1.00000
      3      -4.6677      1.00000
      4      -1.7249      1.00000
      5       1.3646      1.00000
      6       3.2022     -0.00027
      7       4.6009     -0.00000
      8       5.3970     -0.00000
      9       6.3543     -0.00000
     10       6.6938     -0.00000
     11       7.4019     -0.00000
     12       8.0500     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6199      1.00000
      3      -4.6677      1.00000
      4      -1.7249      1.00000
      5       1.3646      1.00000
      6       3.2022     -0.00027
      7       4.6009     -0.00000
      8       5.3970     -0.00000
      9       6.3543     -0.00000
     10       6.6938     -0.00000
     11       7.4019     -0.00000
     12       8.0500     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6199      1.00000
      3      -4.6677      1.00000
      4      -1.7249      1.00000
      5       1.3646      1.00000
      6       3.2022     -0.00027
      7       4.6009     -0.00000
      8       5.3970     -0.00000
      9       6.3543     -0.00000
     10       6.6938     -0.00000
     11       7.4019     -0.00000
     12       8.0500     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2596      1.00000
      2      -3.7884      1.00000
      3      -1.8927      1.00000
      4      -1.5110      1.00000
      5      -0.1007      1.00000
      6       1.2782      1.00000
      7       2.1195      1.00069
      8       4.1793     -0.00000
      9       4.7643     -0.00000
     10       5.8730     -0.00000
     11       7.1094     -0.00000
     12       7.8098     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2596      1.00000
      2      -3.7884      1.00000
      3      -1.8927      1.00000
      4      -1.5110      1.00000
      5      -0.1007      1.00000
      6       1.2782      1.00000
      7       2.1195      1.00069
      8       4.1793     -0.00000
      9       4.7643     -0.00000
     10       5.8730     -0.00000
     11       7.1094     -0.00000
     12       7.8098     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2596      1.00000
      2      -3.7884      1.00000
      3      -1.8927      1.00000
      4      -1.5110      1.00000
      5      -0.1007      1.00000
      6       1.2782      1.00000
      7       2.1195      1.00069
      8       4.1793     -0.00000
      9       4.7643     -0.00000
     10       5.8730     -0.00000
     11       7.1094     -0.00000
     12       7.8098     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2596      1.00000
      2      -3.7884      1.00000
      3      -1.8927      1.00000
      4      -1.5110      1.00000
      5      -0.1007      1.00000
      6       1.2782      1.00000
      7       2.1195      1.00069
      8       4.1793     -0.00000
      9       4.7643     -0.00000
     10       5.8730     -0.00000
     11       7.1094     -0.00000
     12       7.8098     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2596      1.00000
      2      -3.7884      1.00000
      3      -1.8927      1.00000
      4      -1.5110      1.00000
      5      -0.1007      1.00000
      6       1.2782      1.00000
      7       2.1195      1.00069
      8       4.1793     -0.00000
      9       4.7643     -0.00000
     10       5.8730     -0.00000
     11       7.1094     -0.00000
     12       7.8098     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2596      1.00000
      2      -3.7884      1.00000
      3      -1.8927      1.00000
      4      -1.5110      1.00000
      5      -0.1007      1.00000
      6       1.2782      1.00000
      7       2.1195      1.00069
      8       4.1793     -0.00000
      9       4.7643     -0.00000
     10       5.8730     -0.00000
     11       7.1094     -0.00000
     12       7.8098     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7368      1.00000
      2      -4.2583      1.00000
      3      -2.3282      1.00000
      4       0.4244      1.00000
      5       1.5672      1.00000
      6       1.8780      1.00000
      7       3.1241     -0.00173
      8       3.3912     -0.00000
      9       4.0954     -0.00000
     10       4.8382     -0.00000
     11       5.6638     -0.00000
     12       7.4364     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7368      1.00000
      2      -4.2583      1.00000
      3      -2.3282      1.00000
      4       0.4244      1.00000
      5       1.5672      1.00000
      6       1.8780      1.00000
      7       3.1241     -0.00173
      8       3.3912     -0.00000
      9       4.0954     -0.00000
     10       4.8382     -0.00000
     11       5.6638     -0.00000
     12       7.4364     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7368      1.00000
      2      -4.2583      1.00000
      3      -2.3282      1.00000
      4       0.4244      1.00000
      5       1.5672      1.00000
      6       1.8780      1.00000
      7       3.1241     -0.00173
      8       3.3912     -0.00000
      9       4.0954     -0.00000
     10       4.8382     -0.00000
     11       5.6638     -0.00000
     12       7.4364     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4788      1.00000
      2      -2.4219      1.00000
      3      -1.0342      1.00000
      4      -0.9827      1.00000
      5       0.5516      1.00000
      6       1.1910      1.00000
      7       1.4128      1.00000
      8       2.4922      0.97610
      9       4.2216     -0.00000
     10       4.3366     -0.00000
     11       5.0821     -0.00000
     12       6.6804     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4788      1.00000
      2      -2.4219      1.00000
      3      -1.0342      1.00000
      4      -0.9827      1.00000
      5       0.5516      1.00000
      6       1.1910      1.00000
      7       1.4128      1.00000
      8       2.4922      0.97610
      9       4.2216     -0.00000
     10       4.3366     -0.00000
     11       5.0821     -0.00000
     12       6.6804     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4788      1.00000
      2      -2.4219      1.00000
      3      -1.0342      1.00000
      4      -0.9827      1.00000
      5       0.5516      1.00000
      6       1.1910      1.00000
      7       1.4128      1.00000
      8       2.4922      0.97610
      9       4.2216     -0.00000
     10       4.3366     -0.00000
     11       5.0821     -0.00000
     12       6.6804     -0.00000
 Fermi energy:         2.6418773451

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3610      1.00000
      2      -9.9105      1.00000
      3      -7.9562      1.00000
      4      -5.0279      1.00000
      5      -1.7693      1.00000
      6       2.4319      1.02984
      7       4.5177     -0.00000
      8       6.5640     -0.00000
      9       6.7053     -0.00000
     10      10.7262      0.00000
     11      10.9941      0.00000
     12      15.5644      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8937      1.00000
      2      -9.4418      1.00000
      3      -7.4875      1.00000
      4      -4.5535      1.00000
      5      -1.3093      1.00000
      6       2.8508     -0.02893
      7       4.9069     -0.00000
      8       6.9417     -0.00000
      9       7.0745     -0.00000
     10      10.6596      0.00000
     11      11.1335      0.00000
     12      11.3676      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8937      1.00000
      2      -9.4418      1.00000
      3      -7.4875      1.00000
      4      -4.5535      1.00000
      5      -1.3093      1.00000
      6       2.8508     -0.02893
      7       4.9069     -0.00000
      8       6.9417     -0.00000
      9       7.0745     -0.00000
     10      10.6596      0.00000
     11      11.1335      0.00000
     12      11.3676      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8937      1.00000
      2      -9.4418      1.00000
      3      -7.4875      1.00000
      4      -4.5535      1.00000
      5      -1.3093      1.00000
      6       2.8508     -0.02893
      7       4.9069     -0.00000
      8       6.9417     -0.00000
      9       7.0745     -0.00000
     10      10.6596      0.00000
     11      11.1335      0.00000
     12      11.3676      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4902      1.00000
      2      -8.0331      1.00000
      3      -6.0789      1.00000
      4      -3.1319      1.00000
      5       0.0637      1.00000
      6       3.9620     -0.00000
      7       5.4334     -0.00000
      8       6.2149     -0.00000
      9       6.8462     -0.00000
     10       8.0938     -0.00000
     11       8.2457      0.00000
     12       8.6604      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4902      1.00000
      2      -8.0331      1.00000
      3      -6.0789      1.00000
      4      -3.1319      1.00000
      5       0.0637      1.00000
      6       3.9620     -0.00000
      7       5.4334     -0.00000
      8       6.2149     -0.00000
      9       6.8462     -0.00000
     10       8.0938     -0.00000
     11       8.2456      0.00000
     12       8.6604      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4902      1.00000
      2      -8.0331      1.00000
      3      -6.0789      1.00000
      4      -3.1319      1.00000
      5       0.0637      1.00000
      6       3.9620     -0.00000
      7       5.4334     -0.00000
      8       6.2149     -0.00000
      9       6.8462     -0.00000
     10       8.0938     -0.00000
     11       8.2457      0.00000
     12       8.6604      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1423      1.00000
      2      -5.6762      1.00000
      3      -3.7297      1.00000
      4      -0.8685      1.00000
      5       0.4096      1.00000
      6       1.8909      1.00000
      7       2.6289      0.55637
      8       3.8514     -0.00000
      9       6.1397     -0.00000
     10       6.6655     -0.00000
     11       8.0532     -0.00000
     12       9.2273      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1423      1.00000
      2      -5.6762      1.00000
      3      -3.7297      1.00000
      4      -0.8685      1.00000
      5       0.4096      1.00000
      6       1.8909      1.00000
      7       2.6289      0.55638
      8       3.8514     -0.00000
      9       6.1397     -0.00000
     10       6.6655     -0.00000
     11       8.0532     -0.00000
     12       9.2279      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1423      1.00000
      2      -5.6762      1.00000
      3      -3.7297      1.00000
      4      -0.8685      1.00000
      5       0.4096      1.00000
      6       1.8909      1.00000
      7       2.6289      0.55637
      8       3.8514     -0.00000
      9       6.1397     -0.00000
     10       6.6655     -0.00000
     11       8.0532     -0.00000
     12       9.2273      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8596      1.00000
      2      -3.8141      1.00000
      3      -2.4489      1.00000
      4      -2.3579      1.00000
      5      -0.7623      1.00000
      6       0.0636      1.00000
      7       2.4533      1.01817
      8       2.9131     -0.03337
      9       5.3199     -0.00000
     10       5.8113     -0.00000
     11       8.6328      0.00000
     12       9.1533      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8596      1.00000
      2      -3.8141      1.00000
      3      -2.4489      1.00000
      4      -2.3579      1.00000
      5      -0.7623      1.00000
      6       0.0636      1.00000
      7       2.4533      1.01817
      8       2.9131     -0.03337
      9       5.3199     -0.00000
     10       5.8113     -0.00000
     11       8.6328      0.00000
     12       9.1531      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8596      1.00000
      2      -3.8141      1.00000
      3      -2.4489      1.00000
      4      -2.3579      1.00000
      5      -0.7623      1.00000
      6       0.0636      1.00000
      7       2.4533      1.01817
      8       2.9131     -0.03337
      9       5.3199     -0.00000
     10       5.8113     -0.00000
     11       8.6328      0.00000
     12       9.1530      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9585      1.00000
      2      -8.5031      1.00000
      3      -6.5489      1.00000
      4      -3.6050      1.00000
      5      -0.3902      1.00000
      6       3.6494     -0.00000
      7       5.6568     -0.00000
      8       7.5678     -0.00000
      9       7.6088     -0.00000
     10       8.6430      0.00000
     11       8.6824      0.00000
     12       9.5943      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9585      1.00000
      2      -8.5031      1.00000
      3      -6.5489      1.00000
      4      -3.6050      1.00000
      5      -0.3902      1.00000
      6       3.6494     -0.00000
      7       5.6568     -0.00000
      8       7.5678     -0.00000
      9       7.6088     -0.00000
     10       8.6430      0.00000
     11       8.6824      0.00000
     12       9.5943      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9585      1.00000
      2      -8.5031      1.00000
      3      -6.5489      1.00000
      4      -3.6050      1.00000
      5      -0.3902      1.00000
      6       3.6494     -0.00000
      7       5.6568     -0.00000
      8       7.5678     -0.00000
      9       7.6088     -0.00000
     10       8.6430      0.00000
     11       8.6824      0.00000
     12       9.5943      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6199      1.00000
      3      -4.6677      1.00000
      4      -1.7249      1.00000
      5       1.3646      1.00000
      6       3.2022     -0.00027
      7       4.6009     -0.00000
      8       5.3970     -0.00000
      9       6.3543     -0.00000
     10       6.6938     -0.00000
     11       7.4019     -0.00000
     12       8.0500     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6199      1.00000
      3      -4.6677      1.00000
      4      -1.7249      1.00000
      5       1.3646      1.00000
      6       3.2022     -0.00027
      7       4.6009     -0.00000
      8       5.3970     -0.00000
      9       6.3543     -0.00000
     10       6.6938     -0.00000
     11       7.4019     -0.00000
     12       8.0500     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6199      1.00000
      3      -4.6677      1.00000
      4      -1.7249      1.00000
      5       1.3646      1.00000
      6       3.2022     -0.00027
      7       4.6009     -0.00000
      8       5.3970     -0.00000
      9       6.3543     -0.00000
     10       6.6938     -0.00000
     11       7.4019     -0.00000
     12       8.0500     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6199      1.00000
      3      -4.6677      1.00000
      4      -1.7249      1.00000
      5       1.3646      1.00000
      6       3.2022     -0.00027
      7       4.6009     -0.00000
      8       5.3970     -0.00000
      9       6.3543     -0.00000
     10       6.6938     -0.00000
     11       7.4019     -0.00000
     12       8.0500     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6199      1.00000
      3      -4.6677      1.00000
      4      -1.7249      1.00000
      5       1.3646      1.00000
      6       3.2022     -0.00027
      7       4.6009     -0.00000
      8       5.3970     -0.00000
      9       6.3543     -0.00000
     10       6.6938     -0.00000
     11       7.4019     -0.00000
     12       8.0500     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6199      1.00000
      3      -4.6677      1.00000
      4      -1.7249      1.00000
      5       1.3646      1.00000
      6       3.2022     -0.00027
      7       4.6009     -0.00000
      8       5.3970     -0.00000
      9       6.3543     -0.00000
     10       6.6938     -0.00000
     11       7.4019     -0.00000
     12       8.0500     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2596      1.00000
      2      -3.7884      1.00000
      3      -1.8927      1.00000
      4      -1.5110      1.00000
      5      -0.1007      1.00000
      6       1.2782      1.00000
      7       2.1195      1.00069
      8       4.1793     -0.00000
      9       4.7643     -0.00000
     10       5.8730     -0.00000
     11       7.1094     -0.00000
     12       7.8098     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2596      1.00000
      2      -3.7884      1.00000
      3      -1.8927      1.00000
      4      -1.5110      1.00000
      5      -0.1007      1.00000
      6       1.2782      1.00000
      7       2.1195      1.00069
      8       4.1793     -0.00000
      9       4.7643     -0.00000
     10       5.8730     -0.00000
     11       7.1094     -0.00000
     12       7.8098     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2596      1.00000
      2      -3.7884      1.00000
      3      -1.8927      1.00000
      4      -1.5110      1.00000
      5      -0.1007      1.00000
      6       1.2782      1.00000
      7       2.1195      1.00069
      8       4.1793     -0.00000
      9       4.7643     -0.00000
     10       5.8730     -0.00000
     11       7.1094     -0.00000
     12       7.8098     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2596      1.00000
      2      -3.7884      1.00000
      3      -1.8927      1.00000
      4      -1.5110      1.00000
      5      -0.1007      1.00000
      6       1.2782      1.00000
      7       2.1195      1.00069
      8       4.1793     -0.00000
      9       4.7643     -0.00000
     10       5.8730     -0.00000
     11       7.1094     -0.00000
     12       7.8098     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2596      1.00000
      2      -3.7884      1.00000
      3      -1.8927      1.00000
      4      -1.5110      1.00000
      5      -0.1007      1.00000
      6       1.2782      1.00000
      7       2.1195      1.00069
      8       4.1793     -0.00000
      9       4.7643     -0.00000
     10       5.8730     -0.00000
     11       7.1094     -0.00000
     12       7.8098     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2596      1.00000
      2      -3.7884      1.00000
      3      -1.8927      1.00000
      4      -1.5110      1.00000
      5      -0.1007      1.00000
      6       1.2782      1.00000
      7       2.1195      1.00069
      8       4.1793     -0.00000
      9       4.7643     -0.00000
     10       5.8730     -0.00000
     11       7.1093     -0.00000
     12       7.8098     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7368      1.00000
      2      -4.2583      1.00000
      3      -2.3282      1.00000
      4       0.4244      1.00000
      5       1.5672      1.00000
      6       1.8780      1.00000
      7       3.1241     -0.00173
      8       3.3912     -0.00000
      9       4.0954     -0.00000
     10       4.8382     -0.00000
     11       5.6638     -0.00000
     12       7.4364     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7368      1.00000
      2      -4.2583      1.00000
      3      -2.3282      1.00000
      4       0.4244      1.00000
      5       1.5672      1.00000
      6       1.8780      1.00000
      7       3.1241     -0.00173
      8       3.3912     -0.00000
      9       4.0954     -0.00000
     10       4.8382     -0.00000
     11       5.6638     -0.00000
     12       7.4364     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7368      1.00000
      2      -4.2583      1.00000
      3      -2.3282      1.00000
      4       0.4244      1.00000
      5       1.5672      1.00000
      6       1.8780      1.00000
      7       3.1241     -0.00173
      8       3.3912     -0.00000
      9       4.0954     -0.00000
     10       4.8382     -0.00000
     11       5.6638     -0.00000
     12       7.4364     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4788      1.00000
      2      -2.4219      1.00000
      3      -1.0342      1.00000
      4      -0.9827      1.00000
      5       0.5516      1.00000
      6       1.1910      1.00000
      7       1.4128      1.00000
      8       2.4922      0.97611
      9       4.2216     -0.00000
     10       4.3366     -0.00000
     11       5.0821     -0.00000
     12       6.6804     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4788      1.00000
      2      -2.4219      1.00000
      3      -1.0342      1.00000
      4      -0.9827      1.00000
      5       0.5516      1.00000
      6       1.1910      1.00000
      7       1.4128      1.00000
      8       2.4922      0.97611
      9       4.2216     -0.00000
     10       4.3366     -0.00000
     11       5.0821     -0.00000
     12       6.6804     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4788      1.00000
      2      -2.4219      1.00000
      3      -1.0342      1.00000
      4      -0.9827      1.00000
      5       0.5516      1.00000
      6       1.1910      1.00000
      7       1.4128      1.00000
      8       2.4922      0.97611
      9       4.2216     -0.00000
     10       4.3366     -0.00000
     11       5.0821     -0.00000
     12       6.6804     -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
  8.081  13.795   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.795  23.544   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.774  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.081  13.795   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.795  23.544   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469   0.000   0.000  15.774   0.000   0.000
 -0.006  -0.010   0.000   5.472  -0.000   0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
118.334 -63.189  -0.000  -0.491   0.000   0.000   0.040  -0.000
-63.189  33.743   0.000   0.252  -0.000  -0.000  -0.020   0.000
 -0.000   0.000   2.108  -0.000  -0.000  -0.327  -0.000   0.000
 -0.491   0.252  -0.000   1.599   0.000   0.000  -0.246  -0.000
  0.000  -0.000  -0.000   0.000   2.108   0.000  -0.000  -0.327
  0.000  -0.000  -0.327   0.000   0.000   0.051  -0.000  -0.000
  0.040  -0.020  -0.000  -0.246  -0.000  -0.000   0.038   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.5387: real time     29.6415
    FORNL :  cpu time      0.1777: real time      0.1790
    FORCOR:  cpu time      1.1964: real time      1.1993
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.296E-07 -.220E-06 0.157E+03   0.452E-13 0.260E-13 -.156E+03   -.112E-06 0.148E-06 -.707E+00
   0.184E-06 0.262E-06 0.552E+02   -.159E-12 -.947E-13 -.544E+02   -.142E-06 -.246E-06 -.822E+00
   -.220E-06 -.585E-06 -.545E+02   0.161E-12 0.938E-13 0.538E+02   0.187E-06 0.448E-06 0.707E+00
   -.451E-06 0.164E-06 -.158E+03   -.437E-13 -.257E-13 0.157E+03   0.700E-06 -.466E-07 0.859E+00
 -----------------------------------------------------------------------------------------------
   -.110E-05 -.755E-06 -.283E-01   0.416E-14 -.674E-15 0.000E+00   0.634E-06 0.303E-06 0.370E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.073735
      1.42873      0.82488      2.36127        -0.000001     -0.000000     -0.018673
      2.85746      1.64976      4.60415         0.000001      0.000001     -0.043737
      0.00000      0.00000      6.94137        -0.000000     -0.000000     -0.011326
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.010310


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98026871 eV

  energy  without entropy=      -10.98022273  energy(sigma->0) =      -10.98025338
 
 d Force = 0.9790370E-03[ 0.799E-03, 0.116E-02]  d Energy = 0.1060884E-02-0.818E-04
 d Force =-0.2959845E+01[-0.296E+01,-0.296E+01]  d Ewald  =-0.2959845E+01 0.645E-06


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


    POTLOK:  cpu time      1.1975: real time      1.2003


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.115E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.3066
 eigenvalue spectrum of G is  7.3066


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


    WAVPRE:  cpu time      0.0036: real time      0.0450
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0172: real time      0.0172
    POTLOK:  cpu time      1.1975: real time      1.2003
    EDDIAG:  cpu time     40.2470: real time     40.3916
    CHARGE:  cpu time      0.0738: real time      0.0742
 writing wavefunctions
     LOOP+:  cpu time    695.0211: real time    697.7261


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


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7927: real time      0.7943
    TRIAL :  cpu time     40.3677: real time     40.5129
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0741: real time      0.0745
    --------------------------------------------
      LOOP:  cpu time     41.6463: real time     41.9109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4310675E-03  (-0.2052705E-03)
 number of electron      12.0000000 magnetization      -0.0000035
 augmentation part       -0.0012608 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.82096293
  -Hartree energ DENC   =      -523.46450889
  -exchange      EXHF   =        26.66191112
  -V(xc)+E(xc)   XCENC  =       -66.84993841
  PAW double counting   =     82215.66022362   -82134.90384952
  entropy T*S    EENTRO =        -0.00021754
  eigenvalues    EBANDS =       -33.81387568
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97983039 eV

  energy without entropy =      -10.97961285  energy(sigma->0) =      -10.97975788
  exchange ACFDT corr.  =        -0.00188965  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7945: real time      0.7962
    TRIAL :  cpu time     40.3457: real time     40.4908
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     41.6256: real time     41.7739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1589625E-03  (-0.1367051E-03)
 number of electron      12.0000000 magnetization      -0.0000034
 augmentation part       -0.0012572 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.82096293
  -Hartree energ DENC   =      -523.30613999
  -exchange      EXHF   =        26.66062116
  -V(xc)+E(xc)   XCENC  =       -66.85036849
  PAW double counting   =     82218.27477803   -82137.51833982
  entropy T*S    EENTRO =        -0.00024444
  eigenvalues    EBANDS =       -33.97071879
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97998935 eV

  energy without entropy =      -10.97974491  energy(sigma->0) =      -10.97990787
  exchange ACFDT corr.  =        -0.00190823  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4089: real time      0.4101
    SETDIJ:  cpu time      0.7910: real time      0.7927
    TRIAL :  cpu time     40.3302: real time     40.4744
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     41.6058: real time     41.7533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8992009E-04  (-0.5441907E-04)
 number of electron      12.0000000 magnetization      -0.0000033
 augmentation part       -0.0012589 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.82096293
  -Hartree energ DENC   =      -523.18152817
  -exchange      EXHF   =        26.65946064
  -V(xc)+E(xc)   XCENC  =       -66.85075600
  PAW double counting   =     82221.49556743   -82140.73907161
  entropy T*S    EENTRO =        -0.00025474
  eigenvalues    EBANDS =       -34.09390321
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98007927 eV

  energy without entropy =      -10.97982453  energy(sigma->0) =      -10.97999436
  exchange ACFDT corr.  =        -0.00192564  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7960: real time      0.7977
    TRIAL :  cpu time     40.3079: real time     40.4524
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     41.5893: real time     41.7371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3603842E-04  (-0.3058333E-04)
 number of electron      12.0000000 magnetization      -0.0000032
 augmentation part       -0.0012639 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.82096293
  -Hartree energ DENC   =      -523.16609093
  -exchange      EXHF   =        26.65910470
  -V(xc)+E(xc)   XCENC  =       -66.85088215
  PAW double counting   =     82223.88142370   -82143.12498305
  entropy T*S    EENTRO =        -0.00025142
  eigenvalues    EBANDS =       -34.10882892
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98011531 eV

  energy without entropy =      -10.97986390  energy(sigma->0) =      -10.98003151
  exchange ACFDT corr.  =        -0.00193233  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4103: real time      0.4115
    SETDIJ:  cpu time      0.7911: real time      0.7928
    TRIAL :  cpu time     40.2871: real time     40.4323
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     41.5645: real time     41.7129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2141843E-04  (-0.1656677E-04)
 number of electron      12.0000000 magnetization      -0.0000031
 augmentation part       -0.0012687 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.82096293
  -Hartree energ DENC   =      -523.21149525
  -exchange      EXHF   =        26.65933121
  -V(xc)+E(xc)   XCENC  =       -66.85081598
  PAW double counting   =     82225.13765709   -82144.38124874
  entropy T*S    EENTRO =        -0.00024382
  eigenvalues    EBANDS =       -34.06370973
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98013673 eV

  energy without entropy =      -10.97989291  energy(sigma->0) =      -10.98005546
  exchange ACFDT corr.  =        -0.00193017  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4084: real time      0.4095
    SETDIJ:  cpu time      0.7931: real time      0.7949
    TRIAL :  cpu time     40.2815: real time     40.4259
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0745
    --------------------------------------------
      LOOP:  cpu time     41.5587: real time     41.7064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1133388E-04  (-0.8114436E-05)
 number of electron      12.0000000 magnetization      -0.0000031
 augmentation part       -0.0012716 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.82096293
  -Hartree energ DENC   =      -523.25140832
  -exchange      EXHF   =        26.65967398
  -V(xc)+E(xc)   XCENC  =       -66.85070525
  PAW double counting   =     82226.82434063   -82146.06795504
  entropy T*S    EENTRO =        -0.00023837
  eigenvalues    EBANDS =       -34.02424634
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98014806 eV

  energy without entropy =      -10.97990970  energy(sigma->0) =      -10.98006861
  exchange ACFDT corr.  =        -0.00192529  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4106
    SETDIJ:  cpu time      0.7941: real time      0.7958
    TRIAL :  cpu time     40.3287: real time     40.4733
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.0815: real time     40.2249
    CHARGE:  cpu time      0.0742: real time      0.0745
    --------------------------------------------
      LOOP:  cpu time     81.6893: real time     81.9807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5579509E-05  (-0.4142084E-05)
 number of electron      12.0000000 magnetization      -0.0000030
 augmentation part       -0.0012725 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.82096293
  -Hartree energ DENC   =      -523.26165666
  -exchange      EXHF   =        26.65991291
  -V(xc)+E(xc)   XCENC  =       -66.85063742
  PAW double counting   =     82229.36506586   -82148.60871442
  entropy T*S    EENTRO =        -0.00023659
  eigenvalues    EBANDS =       -34.01424329
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98015364 eV

  energy without entropy =      -10.97991705  energy(sigma->0) =      -10.98007478
  exchange ACFDT corr.  =        -0.00192187  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9947


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2965       2 -70.2814       3 -70.2768       4 -70.2934
 
 
 
 E-fermi :   2.6438     XC(G=0):  -4.7618     alpha+bet : -8.1680

 Fermi energy:         2.6438438244

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3543      1.00000
      2      -9.9039      1.00000
      3      -7.9561      1.00000
      4      -5.0296      1.00000
      5      -1.7694      1.00000
      6       2.4279      1.03146
      7       4.5127     -0.00000
      8       6.5615     -0.00000
      9       6.6997     -0.00000
     10      10.7247      0.00000
     11      10.9901      0.00000
     12      15.5315      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8870      1.00000
      2      -9.4351      1.00000
      3      -7.4874      1.00000
      4      -4.5552      1.00000
      5      -1.3094      1.00000
      6       2.8471     -0.02683
      7       4.9020     -0.00000
      8       6.9393     -0.00000
      9       7.0692     -0.00000
     10      10.6635      0.00000
     11      11.1316      0.00000
     12      11.3681      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8870      1.00000
      2      -9.4351      1.00000
      3      -7.4874      1.00000
      4      -4.5552      1.00000
      5      -1.3094      1.00000
      6       2.8471     -0.02683
      7       4.9020     -0.00000
      8       6.9393     -0.00000
      9       7.0692     -0.00000
     10      10.6635      0.00000
     11      11.1316      0.00000
     12      11.3681      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8870      1.00000
      2      -9.4351      1.00000
      3      -7.4874      1.00000
      4      -4.5552      1.00000
      5      -1.3094      1.00000
      6       2.8471     -0.02683
      7       4.9020     -0.00000
      8       6.9393     -0.00000
      9       7.0692     -0.00000
     10      10.6635      0.00000
     11      11.1316      0.00000
     12      11.3681      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4835      1.00000
      2      -8.0263      1.00000
      3      -6.0787      1.00000
      4      -3.1335      1.00000
      5       0.0637      1.00000
      6       3.9597     -0.00000
      7       5.4373     -0.00000
      8       6.2115     -0.00000
      9       6.8525     -0.00000
     10       8.0907     -0.00000
     11       8.2431      0.00000
     12       8.6590      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4835      1.00000
      2      -8.0263      1.00000
      3      -6.0787      1.00000
      4      -3.1335      1.00000
      5       0.0637      1.00000
      6       3.9597     -0.00000
      7       5.4373     -0.00000
      8       6.2115     -0.00000
      9       6.8525     -0.00000
     10       8.0907     -0.00000
     11       8.2431      0.00000
     12       8.6590      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4835      1.00000
      2      -8.0263      1.00000
      3      -6.0787      1.00000
      4      -3.1335      1.00000
      5       0.0637      1.00000
      6       3.9597     -0.00000
      7       5.4373     -0.00000
      8       6.2115     -0.00000
      9       6.8525     -0.00000
     10       8.0907     -0.00000
     11       8.2431      0.00000
     12       8.6590      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1355      1.00000
      2      -5.6692      1.00000
      3      -3.7293      1.00000
      4      -0.8692      1.00000
      5       0.4158      1.00000
      6       1.8960      1.00000
      7       2.6302      0.55857
      8       3.8517     -0.00000
      9       6.1372     -0.00000
     10       6.6636     -0.00000
     11       8.0485     -0.00000
     12       9.2279      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1355      1.00000
      2      -5.6692      1.00000
      3      -3.7293      1.00000
      4      -0.8692      1.00000
      5       0.4158      1.00000
      6       1.8960      1.00000
      7       2.6302      0.55857
      8       3.8517     -0.00000
      9       6.1372     -0.00000
     10       6.6636     -0.00000
     11       8.0485     -0.00000
     12       9.2272      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1355      1.00000
      2      -5.6692      1.00000
      3      -3.7293      1.00000
      4      -0.8692      1.00000
      5       0.4158      1.00000
      6       1.8960      1.00000
      7       2.6302      0.55857
      8       3.8517     -0.00000
      9       6.1372     -0.00000
     10       6.6636     -0.00000
     11       8.0485     -0.00000
     12       9.2273      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8524      1.00000
      2      -3.8078      1.00000
      3      -2.4409      1.00000
      4      -2.3515      1.00000
      5      -0.7613      1.00000
      6       0.0630      1.00000
      7       2.4516      1.02069
      8       2.9116     -0.03380
      9       5.3203     -0.00000
     10       5.8107     -0.00000
     11       8.6291      0.00000
     12       9.1507      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8524      1.00000
      2      -3.8078      1.00000
      3      -2.4409      1.00000
      4      -2.3515      1.00000
      5      -0.7613      1.00000
      6       0.0630      1.00000
      7       2.4516      1.02069
      8       2.9116     -0.03380
      9       5.3203     -0.00000
     10       5.8107     -0.00000
     11       8.6291      0.00000
     12       9.1522      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8524      1.00000
      2      -3.8078      1.00000
      3      -2.4409      1.00000
      4      -2.3515      1.00000
      5      -0.7613      1.00000
      6       0.0630      1.00000
      7       2.4516      1.02069
      8       2.9116     -0.03380
      9       5.3203     -0.00000
     10       5.8107     -0.00000
     11       8.6291      0.00000
     12       9.1550      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9517      1.00000
      2      -8.4963      1.00000
      3      -6.5487      1.00000
      4      -3.6067      1.00000
      5      -0.3903      1.00000
      6       3.6460     -0.00000
      7       5.6522     -0.00000
      8       7.5666     -0.00000
      9       7.6070     -0.00000
     10       8.6477      0.00000
     11       8.6851      0.00000
     12       9.6003      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9517      1.00000
      2      -8.4963      1.00000
      3      -6.5487      1.00000
      4      -3.6067      1.00000
      5      -0.3903      1.00000
      6       3.6460     -0.00000
      7       5.6522     -0.00000
      8       7.5666     -0.00000
      9       7.6070     -0.00000
     10       8.6477      0.00000
     11       8.6851      0.00000
     12       9.6003      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9517      1.00000
      2      -8.4963      1.00000
      3      -6.5487      1.00000
      4      -3.6067      1.00000
      5      -0.3903      1.00000
      6       3.6460     -0.00000
      7       5.6522     -0.00000
      8       7.5666     -0.00000
      9       7.6070     -0.00000
     10       8.6477      0.00000
     11       8.6851      0.00000
     12       9.6005      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0777      1.00000
      2      -6.6130      1.00000
      3      -4.6675      1.00000
      4      -1.7264      1.00000
      5       1.3652      1.00000
      6       3.2078     -0.00026
      7       4.6070     -0.00000
      8       5.3960     -0.00000
      9       6.3550     -0.00000
     10       6.6978     -0.00000
     11       7.3984     -0.00000
     12       8.0553     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0777      1.00000
      2      -6.6130      1.00000
      3      -4.6675      1.00000
      4      -1.7264      1.00000
      5       1.3652      1.00000
      6       3.2078     -0.00026
      7       4.6070     -0.00000
      8       5.3960     -0.00000
      9       6.3550     -0.00000
     10       6.6978     -0.00000
     11       7.3984     -0.00000
     12       8.0553     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0777      1.00000
      2      -6.6130      1.00000
      3      -4.6675      1.00000
      4      -1.7264      1.00000
      5       1.3652      1.00000
      6       3.2078     -0.00026
      7       4.6070     -0.00000
      8       5.3960     -0.00000
      9       6.3550     -0.00000
     10       6.6978     -0.00000
     11       7.3984     -0.00000
     12       8.0553     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0777      1.00000
      2      -6.6130      1.00000
      3      -4.6675      1.00000
      4      -1.7264      1.00000
      5       1.3652      1.00000
      6       3.2078     -0.00026
      7       4.6070     -0.00000
      8       5.3960     -0.00000
      9       6.3550     -0.00000
     10       6.6978     -0.00000
     11       7.3984     -0.00000
     12       8.0553     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0777      1.00000
      2      -6.6130      1.00000
      3      -4.6675      1.00000
      4      -1.7264      1.00000
      5       1.3652      1.00000
      6       3.2078     -0.00026
      7       4.6070     -0.00000
      8       5.3960     -0.00000
      9       6.3550     -0.00000
     10       6.6978     -0.00000
     11       7.3984     -0.00000
     12       8.0553     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0777      1.00000
      2      -6.6130      1.00000
      3      -4.6675      1.00000
      4      -1.7264      1.00000
      5       1.3652      1.00000
      6       3.2078     -0.00026
      7       4.6070     -0.00000
      8       5.3960     -0.00000
      9       6.3550     -0.00000
     10       6.6978     -0.00000
     11       7.3984     -0.00000
     12       8.0553     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2528      1.00000
      2      -3.7813      1.00000
      3      -1.8919      1.00000
      4      -1.5043      1.00000
      5      -0.0944      1.00000
      6       1.2772      1.00000
      7       2.1198      1.00066
      8       4.1795     -0.00000
      9       4.7644     -0.00000
     10       5.8777     -0.00000
     11       7.1130     -0.00000
     12       7.8109     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2528      1.00000
      2      -3.7813      1.00000
      3      -1.8919      1.00000
      4      -1.5043      1.00000
      5      -0.0944      1.00000
      6       1.2772      1.00000
      7       2.1198      1.00066
      8       4.1795     -0.00000
      9       4.7644     -0.00000
     10       5.8777     -0.00000
     11       7.1130     -0.00000
     12       7.8109     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2528      1.00000
      2      -3.7813      1.00000
      3      -1.8919      1.00000
      4      -1.5043      1.00000
      5      -0.0944      1.00000
      6       1.2772      1.00000
      7       2.1198      1.00066
      8       4.1795     -0.00000
      9       4.7644     -0.00000
     10       5.8777     -0.00000
     11       7.1130     -0.00000
     12       7.8109     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2528      1.00000
      2      -3.7813      1.00000
      3      -1.8919      1.00000
      4      -1.5043      1.00000
      5      -0.0944      1.00000
      6       1.2772      1.00000
      7       2.1198      1.00066
      8       4.1795     -0.00000
      9       4.7644     -0.00000
     10       5.8777     -0.00000
     11       7.1130     -0.00000
     12       7.8109     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2528      1.00000
      2      -3.7813      1.00000
      3      -1.8919      1.00000
      4      -1.5043      1.00000
      5      -0.0944      1.00000
      6       1.2772      1.00000
      7       2.1198      1.00066
      8       4.1795     -0.00000
      9       4.7644     -0.00000
     10       5.8777     -0.00000
     11       7.1130     -0.00000
     12       7.8109     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2528      1.00000
      2      -3.7813      1.00000
      3      -1.8919      1.00000
      4      -1.5043      1.00000
      5      -0.0944      1.00000
      6       1.2772      1.00000
      7       2.1198      1.00066
      8       4.1795     -0.00000
      9       4.7644     -0.00000
     10       5.8777     -0.00000
     11       7.1130     -0.00000
     12       7.8109     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7300      1.00000
      2      -4.2512      1.00000
      3      -2.3277      1.00000
      4       0.4244      1.00000
      5       1.5743      1.00000
      6       1.8837      1.00000
      7       3.1295     -0.00158
      8       3.3977     -0.00000
      9       4.0963     -0.00000
     10       4.8391     -0.00000
     11       5.6632     -0.00000
     12       7.4340     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7300      1.00000
      2      -4.2512      1.00000
      3      -2.3277      1.00000
      4       0.4244      1.00000
      5       1.5743      1.00000
      6       1.8837      1.00000
      7       3.1295     -0.00158
      8       3.3977     -0.00000
      9       4.0963     -0.00000
     10       4.8391     -0.00000
     11       5.6632     -0.00000
     12       7.4340     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7300      1.00000
      2      -4.2512      1.00000
      3      -2.3277      1.00000
      4       0.4244      1.00000
      5       1.5743      1.00000
      6       1.8837      1.00000
      7       3.1295     -0.00158
      8       3.3977     -0.00000
      9       4.0963     -0.00000
     10       4.8391     -0.00000
     11       5.6632     -0.00000
     12       7.4340     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4714      1.00000
      2      -2.4156      1.00000
      3      -1.0258      1.00000
      4      -0.9762      1.00000
      5       0.5532      1.00000
      6       1.1976      1.00000
      7       1.4127      1.00000
      8       2.4979      0.97034
      9       4.2204     -0.00000
     10       4.3355     -0.00000
     11       5.0820     -0.00000
     12       6.6803     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4714      1.00000
      2      -2.4156      1.00000
      3      -1.0258      1.00000
      4      -0.9762      1.00000
      5       0.5532      1.00000
      6       1.1976      1.00000
      7       1.4127      1.00000
      8       2.4979      0.97034
      9       4.2204     -0.00000
     10       4.3355     -0.00000
     11       5.0820     -0.00000
     12       6.6803     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4714      1.00000
      2      -2.4156      1.00000
      3      -1.0258      1.00000
      4      -0.9762      1.00000
      5       0.5532      1.00000
      6       1.1976      1.00000
      7       1.4127      1.00000
      8       2.4979      0.97034
      9       4.2204     -0.00000
     10       4.3355     -0.00000
     11       5.0820     -0.00000
     12       6.6803     -0.00000
 Fermi energy:         2.6438438244

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3543      1.00000
      2      -9.9039      1.00000
      3      -7.9561      1.00000
      4      -5.0296      1.00000
      5      -1.7694      1.00000
      6       2.4279      1.03146
      7       4.5127     -0.00000
      8       6.5615     -0.00000
      9       6.6997     -0.00000
     10      10.7247      0.00000
     11      10.9901      0.00000
     12      15.5706      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8870      1.00000
      2      -9.4351      1.00000
      3      -7.4874      1.00000
      4      -4.5552      1.00000
      5      -1.3094      1.00000
      6       2.8471     -0.02683
      7       4.9020     -0.00000
      8       6.9393     -0.00000
      9       7.0692     -0.00000
     10      10.6635      0.00000
     11      11.1316      0.00000
     12      11.3681      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8870      1.00000
      2      -9.4351      1.00000
      3      -7.4874      1.00000
      4      -4.5552      1.00000
      5      -1.3094      1.00000
      6       2.8471     -0.02683
      7       4.9020     -0.00000
      8       6.9393     -0.00000
      9       7.0692     -0.00000
     10      10.6635      0.00000
     11      11.1316      0.00000
     12      11.3681      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8870      1.00000
      2      -9.4351      1.00000
      3      -7.4874      1.00000
      4      -4.5552      1.00000
      5      -1.3094      1.00000
      6       2.8471     -0.02683
      7       4.9020     -0.00000
      8       6.9393     -0.00000
      9       7.0692     -0.00000
     10      10.6635      0.00000
     11      11.1316      0.00000
     12      11.3681      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4835      1.00000
      2      -8.0263      1.00000
      3      -6.0787      1.00000
      4      -3.1335      1.00000
      5       0.0637      1.00000
      6       3.9597     -0.00000
      7       5.4373     -0.00000
      8       6.2115     -0.00000
      9       6.8525     -0.00000
     10       8.0907     -0.00000
     11       8.2431      0.00000
     12       8.6590      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4835      1.00000
      2      -8.0263      1.00000
      3      -6.0787      1.00000
      4      -3.1335      1.00000
      5       0.0637      1.00000
      6       3.9597     -0.00000
      7       5.4373     -0.00000
      8       6.2115     -0.00000
      9       6.8525     -0.00000
     10       8.0907     -0.00000
     11       8.2431      0.00000
     12       8.6590      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4835      1.00000
      2      -8.0263      1.00000
      3      -6.0787      1.00000
      4      -3.1335      1.00000
      5       0.0637      1.00000
      6       3.9597     -0.00000
      7       5.4373     -0.00000
      8       6.2115     -0.00000
      9       6.8525     -0.00000
     10       8.0907     -0.00000
     11       8.2431      0.00000
     12       8.6590      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1355      1.00000
      2      -5.6692      1.00000
      3      -3.7293      1.00000
      4      -0.8692      1.00000
      5       0.4158      1.00000
      6       1.8960      1.00000
      7       2.6301      0.55860
      8       3.8517     -0.00000
      9       6.1372     -0.00000
     10       6.6636     -0.00000
     11       8.0485     -0.00000
     12       9.2268      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1355      1.00000
      2      -5.6692      1.00000
      3      -3.7293      1.00000
      4      -0.8692      1.00000
      5       0.4158      1.00000
      6       1.8960      1.00000
      7       2.6301      0.55860
      8       3.8517     -0.00000
      9       6.1372     -0.00000
     10       6.6636     -0.00000
     11       8.0485     -0.00000
     12       9.2272      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1355      1.00000
      2      -5.6692      1.00000
      3      -3.7293      1.00000
      4      -0.8692      1.00000
      5       0.4158      1.00000
      6       1.8960      1.00000
      7       2.6301      0.55860
      8       3.8517     -0.00000
      9       6.1372     -0.00000
     10       6.6636     -0.00000
     11       8.0485     -0.00000
     12       9.2268      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8524      1.00000
      2      -3.8078      1.00000
      3      -2.4409      1.00000
      4      -2.3515      1.00000
      5      -0.7613      1.00000
      6       0.0630      1.00000
      7       2.4516      1.02070
      8       2.9116     -0.03380
      9       5.3203     -0.00000
     10       5.8107     -0.00000
     11       8.6291      0.00000
     12       9.1524      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8524      1.00000
      2      -3.8078      1.00000
      3      -2.4409      1.00000
      4      -2.3515      1.00000
      5      -0.7613      1.00000
      6       0.0630      1.00000
      7       2.4516      1.02070
      8       2.9116     -0.03380
      9       5.3203     -0.00000
     10       5.8107     -0.00000
     11       8.6291      0.00000
     12       9.1522      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8524      1.00000
      2      -3.8078      1.00000
      3      -2.4409      1.00000
      4      -2.3515      1.00000
      5      -0.7613      1.00000
      6       0.0630      1.00000
      7       2.4516      1.02070
      8       2.9116     -0.03380
      9       5.3203     -0.00000
     10       5.8107     -0.00000
     11       8.6291      0.00000
     12       9.1521      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9517      1.00000
      2      -8.4963      1.00000
      3      -6.5487      1.00000
      4      -3.6067      1.00000
      5      -0.3903      1.00000
      6       3.6460     -0.00000
      7       5.6522     -0.00000
      8       7.5666     -0.00000
      9       7.6070     -0.00000
     10       8.6477      0.00000
     11       8.6851      0.00000
     12       9.6003      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9517      1.00000
      2      -8.4963      1.00000
      3      -6.5487      1.00000
      4      -3.6067      1.00000
      5      -0.3903      1.00000
      6       3.6460     -0.00000
      7       5.6522     -0.00000
      8       7.5666     -0.00000
      9       7.6070     -0.00000
     10       8.6477      0.00000
     11       8.6851      0.00000
     12       9.6003      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9517      1.00000
      2      -8.4963      1.00000
      3      -6.5487      1.00000
      4      -3.6067      1.00000
      5      -0.3903      1.00000
      6       3.6460     -0.00000
      7       5.6522     -0.00000
      8       7.5666     -0.00000
      9       7.6070     -0.00000
     10       8.6477      0.00000
     11       8.6851      0.00000
     12       9.6003      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0777      1.00000
      2      -6.6130      1.00000
      3      -4.6675      1.00000
      4      -1.7264      1.00000
      5       1.3652      1.00000
      6       3.2078     -0.00026
      7       4.6070     -0.00000
      8       5.3960     -0.00000
      9       6.3550     -0.00000
     10       6.6978     -0.00000
     11       7.3984     -0.00000
     12       8.0553     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0777      1.00000
      2      -6.6130      1.00000
      3      -4.6675      1.00000
      4      -1.7264      1.00000
      5       1.3652      1.00000
      6       3.2078     -0.00026
      7       4.6070     -0.00000
      8       5.3960     -0.00000
      9       6.3550     -0.00000
     10       6.6978     -0.00000
     11       7.3984     -0.00000
     12       8.0553     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0777      1.00000
      2      -6.6130      1.00000
      3      -4.6675      1.00000
      4      -1.7264      1.00000
      5       1.3652      1.00000
      6       3.2078     -0.00026
      7       4.6070     -0.00000
      8       5.3960     -0.00000
      9       6.3550     -0.00000
     10       6.6978     -0.00000
     11       7.3984     -0.00000
     12       8.0553     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0777      1.00000
      2      -6.6130      1.00000
      3      -4.6675      1.00000
      4      -1.7264      1.00000
      5       1.3652      1.00000
      6       3.2078     -0.00026
      7       4.6070     -0.00000
      8       5.3960     -0.00000
      9       6.3550     -0.00000
     10       6.6978     -0.00000
     11       7.3984     -0.00000
     12       8.0553     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0777      1.00000
      2      -6.6130      1.00000
      3      -4.6675      1.00000
      4      -1.7264      1.00000
      5       1.3652      1.00000
      6       3.2078     -0.00026
      7       4.6070     -0.00000
      8       5.3960     -0.00000
      9       6.3550     -0.00000
     10       6.6978     -0.00000
     11       7.3984     -0.00000
     12       8.0553     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0777      1.00000
      2      -6.6130      1.00000
      3      -4.6675      1.00000
      4      -1.7264      1.00000
      5       1.3652      1.00000
      6       3.2078     -0.00026
      7       4.6070     -0.00000
      8       5.3960     -0.00000
      9       6.3550     -0.00000
     10       6.6978     -0.00000
     11       7.3984     -0.00000
     12       8.0553     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2528      1.00000
      2      -3.7813      1.00000
      3      -1.8919      1.00000
      4      -1.5043      1.00000
      5      -0.0944      1.00000
      6       1.2772      1.00000
      7       2.1198      1.00066
      8       4.1795     -0.00000
      9       4.7644     -0.00000
     10       5.8777     -0.00000
     11       7.1130     -0.00000
     12       7.8109     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2528      1.00000
      2      -3.7813      1.00000
      3      -1.8919      1.00000
      4      -1.5043      1.00000
      5      -0.0944      1.00000
      6       1.2772      1.00000
      7       2.1198      1.00066
      8       4.1795     -0.00000
      9       4.7644     -0.00000
     10       5.8777     -0.00000
     11       7.1130     -0.00000
     12       7.8109     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2528      1.00000
      2      -3.7813      1.00000
      3      -1.8919      1.00000
      4      -1.5043      1.00000
      5      -0.0944      1.00000
      6       1.2772      1.00000
      7       2.1198      1.00066
      8       4.1795     -0.00000
      9       4.7644     -0.00000
     10       5.8777     -0.00000
     11       7.1130     -0.00000
     12       7.8109     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2528      1.00000
      2      -3.7813      1.00000
      3      -1.8919      1.00000
      4      -1.5043      1.00000
      5      -0.0944      1.00000
      6       1.2772      1.00000
      7       2.1198      1.00066
      8       4.1795     -0.00000
      9       4.7644     -0.00000
     10       5.8777     -0.00000
     11       7.1130     -0.00000
     12       7.8109     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2528      1.00000
      2      -3.7813      1.00000
      3      -1.8919      1.00000
      4      -1.5043      1.00000
      5      -0.0944      1.00000
      6       1.2772      1.00000
      7       2.1198      1.00066
      8       4.1795     -0.00000
      9       4.7644     -0.00000
     10       5.8777     -0.00000
     11       7.1130     -0.00000
     12       7.8109     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2528      1.00000
      2      -3.7813      1.00000
      3      -1.8919      1.00000
      4      -1.5043      1.00000
      5      -0.0944      1.00000
      6       1.2772      1.00000
      7       2.1198      1.00066
      8       4.1795     -0.00000
      9       4.7644     -0.00000
     10       5.8777     -0.00000
     11       7.1130     -0.00000
     12       7.8109     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7300      1.00000
      2      -4.2512      1.00000
      3      -2.3277      1.00000
      4       0.4244      1.00000
      5       1.5743      1.00000
      6       1.8837      1.00000
      7       3.1295     -0.00158
      8       3.3977     -0.00000
      9       4.0963     -0.00000
     10       4.8391     -0.00000
     11       5.6632     -0.00000
     12       7.4340     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7300      1.00000
      2      -4.2512      1.00000
      3      -2.3277      1.00000
      4       0.4244      1.00000
      5       1.5743      1.00000
      6       1.8837      1.00000
      7       3.1295     -0.00158
      8       3.3977     -0.00000
      9       4.0963     -0.00000
     10       4.8391     -0.00000
     11       5.6632     -0.00000
     12       7.4340     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7300      1.00000
      2      -4.2512      1.00000
      3      -2.3277      1.00000
      4       0.4244      1.00000
      5       1.5743      1.00000
      6       1.8837      1.00000
      7       3.1295     -0.00158
      8       3.3977     -0.00000
      9       4.0963     -0.00000
     10       4.8391     -0.00000
     11       5.6632     -0.00000
     12       7.4340     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4714      1.00000
      2      -2.4156      1.00000
      3      -1.0258      1.00000
      4      -0.9762      1.00000
      5       0.5532      1.00000
      6       1.1976      1.00000
      7       1.4127      1.00000
      8       2.4979      0.97034
      9       4.2204     -0.00000
     10       4.3355     -0.00000
     11       5.0820     -0.00000
     12       6.6803     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4714      1.00000
      2      -2.4156      1.00000
      3      -1.0258      1.00000
      4      -0.9762      1.00000
      5       0.5532      1.00000
      6       1.1976      1.00000
      7       1.4127      1.00000
      8       2.4979      0.97034
      9       4.2204     -0.00000
     10       4.3355     -0.00000
     11       5.0820     -0.00000
     12       6.6803     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4714      1.00000
      2      -2.4156      1.00000
      3      -1.0258      1.00000
      4      -0.9762      1.00000
      5       0.5532      1.00000
      6       1.1976      1.00000
      7       1.4127      1.00000
      8       2.4979      0.97034
      9       4.2204     -0.00000
     10       4.3355     -0.00000
     11       5.0820     -0.00000
     12       6.6803     -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
  8.081  13.795  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.795  23.544  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.774  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.081  13.795  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.795  23.544  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.774  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
118.313 -63.177   0.000  -0.495   0.000  -0.000   0.041  -0.000
-63.177  33.736  -0.000   0.255  -0.000   0.000  -0.020   0.000
  0.000  -0.000   2.107   0.000  -0.000  -0.327  -0.000   0.000
 -0.495   0.255   0.000   1.599   0.000  -0.000  -0.246  -0.000
  0.000  -0.000  -0.000   0.000   2.107   0.000  -0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
  0.041  -0.020  -0.000  -0.246  -0.000   0.000   0.038   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.5948: real time     29.6979
    FORNL :  cpu time      0.1787: real time      0.1800
    FORCOR:  cpu time      1.1985: real time      1.2014
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.235E-06 0.170E-06 0.157E+03   0.416E-13 0.254E-13 -.156E+03   -.148E-06 -.126E-06 -.702E+00
   -.810E-07 -.453E-07 0.552E+02   -.153E-12 -.938E-13 -.544E+02   0.130E-06 0.174E-07 -.835E+00
   0.569E-06 -.698E-07 -.546E+02   0.156E-12 0.961E-13 0.539E+02   -.493E-06 0.142E-06 0.723E+00
   0.245E-06 -.343E-08 -.157E+03   -.410E-13 -.283E-13 0.157E+03   -.593E-07 0.141E-06 0.831E+00
 -----------------------------------------------------------------------------------------------
   0.325E-06 -.348E-06 -.211E-01   0.416E-14 -.674E-15 0.284E-13   -.570E-06 0.174E-06 0.175E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.079475
      1.42873      0.82488      2.36246        -0.000001     -0.000001     -0.022684
      2.85746      1.64976      4.60474         0.000001      0.000001     -0.029932
      0.00000      0.00000      6.94536         0.000000      0.000000     -0.026859
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.003631


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98015364 eV

  energy  without entropy=      -10.97991705  energy(sigma->0) =      -10.98007478
 
 d Force =-0.1223016E-03[-0.152E-03,-0.930E-04]  d Energy =-0.1150645E-03-0.724E-05
 d Force = 0.5916806E+00[ 0.591E+00, 0.592E+00]  d Ewald  = 0.5916806E+00-0.187E-07


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


    POTLOK:  cpu time      1.1973: real time      1.2001


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.103E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.7156
 eigenvalue spectrum of G is  2.7156


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


    WAVPRE:  cpu time      0.0036: real time      0.0705
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0168: real time      0.0169
    POTLOK:  cpu time      1.1996: real time      1.2024
    EDDIAG:  cpu time     40.3359: real time     40.4809
    CHARGE:  cpu time      0.0739: real time      0.0743
 writing wavefunctions
     LOOP+:  cpu time    405.3340: real time    407.1250


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


    POTLOK:  cpu time      0.4093: real time      0.4106
    SETDIJ:  cpu time      0.7911: real time      0.7929
    TRIAL :  cpu time     40.3809: real time     40.5268
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     41.6583: real time     41.8861

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2164018E-05  (-0.7999318E-04)
 number of electron      12.0000000 magnetization      -0.0000024
 augmentation part       -0.0012616 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.15265810
  -Hartree energ DENC   =      -523.42678981
  -exchange      EXHF   =        26.66107862
  -V(xc)+E(xc)   XCENC  =       -66.85023948
  PAW double counting   =     82237.02295491   -82156.26669498
  entropy T*S    EENTRO =        -0.00018402
  eigenvalues    EBANDS =       -34.18234770
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98014590 eV

  energy without entropy =      -10.97996188  energy(sigma->0) =      -10.98008456
  exchange ACFDT corr.  =        -0.00189366  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7917: real time      0.7934
    TRIAL :  cpu time     40.3066: real time     40.4513
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     41.5835: real time     41.7314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5708288E-04  (-0.4631373E-04)
 number of electron      12.0000000 magnetization      -0.0000024
 augmentation part       -0.0012610 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.15265810
  -Hartree energ DENC   =      -523.52491375
  -exchange      EXHF   =        26.66175565
  -V(xc)+E(xc)   XCENC  =       -66.85001339
  PAW double counting   =     82238.30837315   -82157.55212014
  entropy T*S    EENTRO =        -0.00017002
  eigenvalues    EBANDS =       -34.08519174
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98020298 eV

  energy without entropy =      -10.98003297  energy(sigma->0) =      -10.98014631
  exchange ACFDT corr.  =        -0.00188407  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4096: real time      0.4108
    SETDIJ:  cpu time      0.7904: real time      0.7921
    TRIAL :  cpu time     40.2723: real time     40.4164
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     41.5485: real time     41.6957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3474089E-04  (-0.3083181E-04)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part       -0.0012591 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.15265810
  -Hartree energ DENC   =      -523.60045762
  -exchange      EXHF   =        26.66235398
  -V(xc)+E(xc)   XCENC  =       -66.84981183
  PAW double counting   =     82240.43439408   -82159.67817472
  entropy T*S    EENTRO =        -0.00016345
  eigenvalues    EBANDS =       -34.01046285
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98023772 eV

  energy without entropy =      -10.98007427  energy(sigma->0) =      -10.98018324
  exchange ACFDT corr.  =        -0.00187492  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4089: real time      0.4101
    SETDIJ:  cpu time      0.7927: real time      0.7944
    TRIAL :  cpu time     40.2909: real time     40.4357
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.5686: real time     41.7167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2325627E-04  (-0.1663318E-04)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part       -0.0012566 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.15265810
  -Hartree energ DENC   =      -523.61156488
  -exchange      EXHF   =        26.66257087
  -V(xc)+E(xc)   XCENC  =       -66.84973998
  PAW double counting   =     82242.49951325   -82161.74329884
  entropy T*S    EENTRO =        -0.00016304
  eigenvalues    EBANDS =       -33.99966919
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98026098 eV

  energy without entropy =      -10.98009794  energy(sigma->0) =      -10.98020663
  exchange ACFDT corr.  =        -0.00187056  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4089: real time      0.4100
    SETDIJ:  cpu time      0.7907: real time      0.7924
    TRIAL :  cpu time     40.3012: real time     40.4469
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     41.5767: real time     41.7256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1269904E-04  (-0.9094724E-05)
 number of electron      12.0000000 magnetization      -0.0000022
 augmentation part       -0.0012543 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.15265810
  -Hartree energ DENC   =      -523.58397426
  -exchange      EXHF   =        26.66250480
  -V(xc)+E(xc)   XCENC  =       -66.84976300
  PAW double counting   =     82244.17030815   -82163.41405788
  entropy T*S    EENTRO =        -0.00016464
  eigenvalues    EBANDS =       -34.02721972
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98027368 eV

  energy without entropy =      -10.98010903  energy(sigma->0) =      -10.98021880
  exchange ACFDT corr.  =        -0.00187013  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4105
    SETDIJ:  cpu time      0.7912: real time      0.7929
    TRIAL :  cpu time     40.2698: real time     40.4143
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.2064: real time     40.3505
    CHARGE:  cpu time      0.0739: real time      0.0742
    --------------------------------------------
      LOOP:  cpu time     81.7521: real time     82.0441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6487629E-05  (-0.4021724E-05)
 number of electron      12.0000000 magnetization      -0.0000022
 augmentation part       -0.0012527 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.15265810
  -Hartree energ DENC   =      -523.55935048
  -exchange      EXHF   =        26.66234212
  -V(xc)+E(xc)   XCENC  =       -66.84980328
  PAW double counting   =     82245.59797803   -82164.84172610
  entropy T*S    EENTRO =        -0.00016558
  eigenvalues    EBANDS =       -34.05169129
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98028017 eV

  energy without entropy =      -10.98011459  energy(sigma->0) =      -10.98022497
  exchange ACFDT corr.  =        -0.00187098  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8609


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2944       2 -70.2868       3 -70.2836       4 -70.2919
 
 
 
 E-fermi :   2.6428     XC(G=0):  -4.7606     alpha+bet : -8.1680

 Fermi energy:         2.6427991008

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3611      1.00000
      2      -9.9067      1.00000
      3      -7.9576      1.00000
      4      -5.0295      1.00000
      5      -1.7703      1.00000
      6       2.4298      1.03074
      7       4.5166     -0.00000
      8       6.5640     -0.00000
      9       6.7038     -0.00000
     10      10.7265      0.00000
     11      10.9928      0.00000
     12      15.5242      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8937      1.00000
      2      -9.4379      1.00000
      3      -7.4889      1.00000
      4      -4.5551      1.00000
      5      -1.3103      1.00000
      6       2.8489     -0.02786
      7       4.9058     -0.00000
      8       6.9417     -0.00000
      9       7.0731     -0.00000
     10      10.6594      0.00000
     11      11.1332      0.00000
     12      11.3676      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8937      1.00000
      2      -9.4379      1.00000
      3      -7.4889      1.00000
      4      -4.5551      1.00000
      5      -1.3103      1.00000
      6       2.8489     -0.02786
      7       4.9058     -0.00000
      8       6.9417     -0.00000
      9       7.0731     -0.00000
     10      10.6594      0.00000
     11      11.1332      0.00000
     12      11.3676      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8937      1.00000
      2      -9.4379      1.00000
      3      -7.4889      1.00000
      4      -4.5551      1.00000
      5      -1.3103      1.00000
      6       2.8489     -0.02786
      7       4.9058     -0.00000
      8       6.9417     -0.00000
      9       7.0731     -0.00000
     10      10.6594      0.00000
     11      11.1332      0.00000
     12      11.3676      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4903      1.00000
      2      -8.0291      1.00000
      3      -6.0803      1.00000
      4      -3.1335      1.00000
      5       0.0627      1.00000
      6       3.9604     -0.00000
      7       5.4334     -0.00000
      8       6.2138     -0.00000
      9       6.8498     -0.00000
     10       8.0932     -0.00000
     11       8.2447      0.00000
     12       8.6592      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4903      1.00000
      2      -8.0291      1.00000
      3      -6.0803      1.00000
      4      -3.1335      1.00000
      5       0.0627      1.00000
      6       3.9604     -0.00000
      7       5.4334     -0.00000
      8       6.2138     -0.00000
      9       6.8498     -0.00000
     10       8.0932     -0.00000
     11       8.2447      0.00000
     12       8.6592      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4903      1.00000
      2      -8.0291      1.00000
      3      -6.0803      1.00000
      4      -3.1335      1.00000
      5       0.0627      1.00000
      6       3.9604     -0.00000
      7       5.4334     -0.00000
      8       6.2138     -0.00000
      9       6.8498     -0.00000
     10       8.0932     -0.00000
     11       8.2447      0.00000
     12       8.6592      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1424      1.00000
      2      -5.6721      1.00000
      3      -3.7310      1.00000
      4      -0.8699      1.00000
      5       0.4097      1.00000
      6       1.8937      1.00000
      7       2.6290      0.55838
      8       3.8499     -0.00000
      9       6.1382     -0.00000
     10       6.6639     -0.00000
     11       8.0523     -0.00000
     12       9.2273      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1424      1.00000
      2      -5.6721      1.00000
      3      -3.7310      1.00000
      4      -0.8699      1.00000
      5       0.4097      1.00000
      6       1.8937      1.00000
      7       2.6290      0.55838
      8       3.8499     -0.00000
      9       6.1382     -0.00000
     10       6.6639     -0.00000
     11       8.0523     -0.00000
     12       9.2267      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1424      1.00000
      2      -5.6721      1.00000
      3      -3.7310      1.00000
      4      -0.8699      1.00000
      5       0.4097      1.00000
      6       1.8937      1.00000
      7       2.6290      0.55838
      8       3.8499     -0.00000
      9       6.1382     -0.00000
     10       6.6639     -0.00000
     11       8.0523     -0.00000
     12       9.2268      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8592      1.00000
      2      -3.8147      1.00000
      3      -2.4445      1.00000
      4      -2.3540      1.00000
      5      -0.7631      1.00000
      6       0.0618      1.00000
      7       2.4521      1.01969
      8       2.9112     -0.03365
      9       5.3193     -0.00000
     10       5.8101     -0.00000
     11       8.6308      0.00000
     12       9.1501      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8592      1.00000
      2      -3.8147      1.00000
      3      -2.4445      1.00000
      4      -2.3540      1.00000
      5      -0.7631      1.00000
      6       0.0618      1.00000
      7       2.4521      1.01969
      8       2.9112     -0.03365
      9       5.3193     -0.00000
     10       5.8101     -0.00000
     11       8.6308      0.00000
     12       9.1513      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8592      1.00000
      2      -3.8147      1.00000
      3      -2.4445      1.00000
      4      -2.3540      1.00000
      5      -0.7631      1.00000
      6       0.0618      1.00000
      7       2.4521      1.01969
      8       2.9112     -0.03365
      9       5.3193     -0.00000
     10       5.8101     -0.00000
     11       8.6308      0.00000
     12       9.1535      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9585      1.00000
      2      -8.4992      1.00000
      3      -6.5503      1.00000
      4      -3.6067      1.00000
      5      -0.3912      1.00000
      6       3.6475     -0.00000
      7       5.6558     -0.00000
      8       7.5676     -0.00000
      9       7.6085     -0.00000
     10       8.6431      0.00000
     11       8.6808      0.00000
     12       9.5981      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9585      1.00000
      2      -8.4992      1.00000
      3      -6.5503      1.00000
      4      -3.6067      1.00000
      5      -0.3912      1.00000
      6       3.6475     -0.00000
      7       5.6558     -0.00000
      8       7.5676     -0.00000
      9       7.6085     -0.00000
     10       8.6431      0.00000
     11       8.6808      0.00000
     12       9.5981      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9585      1.00000
      2      -8.4992      1.00000
      3      -6.5503      1.00000
      4      -3.6067      1.00000
      5      -0.3912      1.00000
      6       3.6475     -0.00000
      7       5.6558     -0.00000
      8       7.5676     -0.00000
      9       7.6085     -0.00000
     10       8.6431      0.00000
     11       8.6808      0.00000
     12       9.5983      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6159      1.00000
      3      -4.6691      1.00000
      4      -1.7265      1.00000
      5       1.3639      1.00000
      6       3.2018     -0.00027
      7       4.6046     -0.00000
      8       5.3958     -0.00000
      9       6.3532     -0.00000
     10       6.6939     -0.00000
     11       7.4010     -0.00000
     12       8.0529     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6159      1.00000
      3      -4.6691      1.00000
      4      -1.7265      1.00000
      5       1.3639      1.00000
      6       3.2018     -0.00027
      7       4.6046     -0.00000
      8       5.3958     -0.00000
      9       6.3532     -0.00000
     10       6.6939     -0.00000
     11       7.4010     -0.00000
     12       8.0529     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6159      1.00000
      3      -4.6691      1.00000
      4      -1.7265      1.00000
      5       1.3639      1.00000
      6       3.2018     -0.00027
      7       4.6046     -0.00000
      8       5.3958     -0.00000
      9       6.3532     -0.00000
     10       6.6939     -0.00000
     11       7.4010     -0.00000
     12       8.0529     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6159      1.00000
      3      -4.6691      1.00000
      4      -1.7265      1.00000
      5       1.3639      1.00000
      6       3.2018     -0.00027
      7       4.6046     -0.00000
      8       5.3958     -0.00000
      9       6.3532     -0.00000
     10       6.6939     -0.00000
     11       7.4010     -0.00000
     12       8.0529     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6159      1.00000
      3      -4.6691      1.00000
      4      -1.7265      1.00000
      5       1.3639      1.00000
      6       3.2018     -0.00027
      7       4.6046     -0.00000
      8       5.3958     -0.00000
      9       6.3532     -0.00000
     10       6.6939     -0.00000
     11       7.4010     -0.00000
     12       8.0529     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6159      1.00000
      3      -4.6691      1.00000
      4      -1.7265      1.00000
      5       1.3639      1.00000
      6       3.2018     -0.00027
      7       4.6046     -0.00000
      8       5.3958     -0.00000
      9       6.3532     -0.00000
     10       6.6939     -0.00000
     11       7.4010     -0.00000
     12       8.0529     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2597      1.00000
      2      -3.7843      1.00000
      3      -1.8938      1.00000
      4      -1.5111      1.00000
      5      -0.0970      1.00000
      6       1.2771      1.00000
      7       2.1183      1.00066
      8       4.1783     -0.00000
      9       4.7632     -0.00000
     10       5.8727     -0.00000
     11       7.1116     -0.00000
     12       7.8096     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2597      1.00000
      2      -3.7843      1.00000
      3      -1.8938      1.00000
      4      -1.5111      1.00000
      5      -0.0970      1.00000
      6       1.2771      1.00000
      7       2.1183      1.00066
      8       4.1783     -0.00000
      9       4.7632     -0.00000
     10       5.8727     -0.00000
     11       7.1116     -0.00000
     12       7.8096     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2597      1.00000
      2      -3.7843      1.00000
      3      -1.8938      1.00000
      4      -1.5111      1.00000
      5      -0.0970      1.00000
      6       1.2771      1.00000
      7       2.1183      1.00066
      8       4.1783     -0.00000
      9       4.7632     -0.00000
     10       5.8727     -0.00000
     11       7.1116     -0.00000
     12       7.8096     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2597      1.00000
      2      -3.7843      1.00000
      3      -1.8938      1.00000
      4      -1.5111      1.00000
      5      -0.0970      1.00000
      6       1.2771      1.00000
      7       2.1183      1.00066
      8       4.1783     -0.00000
      9       4.7632     -0.00000
     10       5.8727     -0.00000
     11       7.1116     -0.00000
     12       7.8096     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2597      1.00000
      2      -3.7843      1.00000
      3      -1.8938      1.00000
      4      -1.5111      1.00000
      5      -0.0970      1.00000
      6       1.2771      1.00000
      7       2.1183      1.00066
      8       4.1783     -0.00000
      9       4.7632     -0.00000
     10       5.8727     -0.00000
     11       7.1116     -0.00000
     12       7.8096     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2597      1.00000
      2      -3.7843      1.00000
      3      -1.8938      1.00000
      4      -1.5111      1.00000
      5      -0.0970      1.00000
      6       1.2771      1.00000
      7       2.1183      1.00066
      8       4.1783     -0.00000
      9       4.7632     -0.00000
     10       5.8727     -0.00000
     11       7.1116     -0.00000
     12       7.8096     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7369      1.00000
      2      -4.2541      1.00000
      3      -2.3294      1.00000
      4       0.4233      1.00000
      5       1.5676      1.00000
      6       1.8777      1.00000
      7       3.1276     -0.00163
      8       3.3947     -0.00000
      9       4.0952     -0.00000
     10       4.8374     -0.00000
     11       5.6620     -0.00000
     12       7.4350     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7369      1.00000
      2      -4.2541      1.00000
      3      -2.3294      1.00000
      4       0.4233      1.00000
      5       1.5676      1.00000
      6       1.8777      1.00000
      7       3.1276     -0.00163
      8       3.3947     -0.00000
      9       4.0952     -0.00000
     10       4.8374     -0.00000
     11       5.6620     -0.00000
     12       7.4350     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7369      1.00000
      2      -4.2541      1.00000
      3      -2.3294      1.00000
      4       0.4233      1.00000
      5       1.5676      1.00000
      6       1.8777      1.00000
      7       3.1276     -0.00163
      8       3.3947     -0.00000
      9       4.0952     -0.00000
     10       4.8374     -0.00000
     11       5.6620     -0.00000
     12       7.4350     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4783      1.00000
      2      -2.4226      1.00000
      3      -1.0295      1.00000
      4      -0.9788      1.00000
      5       0.5512      1.00000
      6       1.1907      1.00000
      7       1.4115      1.00000
      8       2.4956      0.97219
      9       4.2202     -0.00000
     10       4.3358     -0.00000
     11       5.0806     -0.00000
     12       6.6796     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4783      1.00000
      2      -2.4226      1.00000
      3      -1.0295      1.00000
      4      -0.9788      1.00000
      5       0.5512      1.00000
      6       1.1907      1.00000
      7       1.4115      1.00000
      8       2.4956      0.97219
      9       4.2202     -0.00000
     10       4.3358     -0.00000
     11       5.0806     -0.00000
     12       6.6796     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4783      1.00000
      2      -2.4226      1.00000
      3      -1.0295      1.00000
      4      -0.9788      1.00000
      5       0.5512      1.00000
      6       1.1907      1.00000
      7       1.4115      1.00000
      8       2.4956      0.97219
      9       4.2202     -0.00000
     10       4.3358     -0.00000
     11       5.0806     -0.00000
     12       6.6796     -0.00000
 Fermi energy:         2.6427991008

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3611      1.00000
      2      -9.9067      1.00000
      3      -7.9576      1.00000
      4      -5.0295      1.00000
      5      -1.7703      1.00000
      6       2.4298      1.03074
      7       4.5166     -0.00000
      8       6.5640     -0.00000
      9       6.7038     -0.00000
     10      10.7265      0.00000
     11      10.9928      0.00000
     12      15.5636      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8937      1.00000
      2      -9.4379      1.00000
      3      -7.4889      1.00000
      4      -4.5551      1.00000
      5      -1.3103      1.00000
      6       2.8489     -0.02786
      7       4.9058     -0.00000
      8       6.9417     -0.00000
      9       7.0731     -0.00000
     10      10.6594      0.00000
     11      11.1332      0.00000
     12      11.3676      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8937      1.00000
      2      -9.4379      1.00000
      3      -7.4889      1.00000
      4      -4.5551      1.00000
      5      -1.3103      1.00000
      6       2.8489     -0.02786
      7       4.9058     -0.00000
      8       6.9417     -0.00000
      9       7.0731     -0.00000
     10      10.6594      0.00000
     11      11.1332      0.00000
     12      11.3676      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8937      1.00000
      2      -9.4379      1.00000
      3      -7.4889      1.00000
      4      -4.5551      1.00000
      5      -1.3103      1.00000
      6       2.8489     -0.02786
      7       4.9058     -0.00000
      8       6.9417     -0.00000
      9       7.0731     -0.00000
     10      10.6594      0.00000
     11      11.1332      0.00000
     12      11.3676      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4903      1.00000
      2      -8.0291      1.00000
      3      -6.0803      1.00000
      4      -3.1335      1.00000
      5       0.0627      1.00000
      6       3.9604     -0.00000
      7       5.4334     -0.00000
      8       6.2138     -0.00000
      9       6.8498     -0.00000
     10       8.0932     -0.00000
     11       8.2447      0.00000
     12       8.6592      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4903      1.00000
      2      -8.0291      1.00000
      3      -6.0803      1.00000
      4      -3.1335      1.00000
      5       0.0627      1.00000
      6       3.9604     -0.00000
      7       5.4334     -0.00000
      8       6.2138     -0.00000
      9       6.8498     -0.00000
     10       8.0932     -0.00000
     11       8.2447      0.00000
     12       8.6592      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4903      1.00000
      2      -8.0291      1.00000
      3      -6.0803      1.00000
      4      -3.1335      1.00000
      5       0.0627      1.00000
      6       3.9604     -0.00000
      7       5.4334     -0.00000
      8       6.2138     -0.00000
      9       6.8498     -0.00000
     10       8.0932     -0.00000
     11       8.2447      0.00000
     12       8.6592      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1424      1.00000
      2      -5.6721      1.00000
      3      -3.7310      1.00000
      4      -0.8699      1.00000
      5       0.4097      1.00000
      6       1.8937      1.00000
      7       2.6290      0.55840
      8       3.8499     -0.00000
      9       6.1382     -0.00000
     10       6.6639     -0.00000
     11       8.0523     -0.00000
     12       9.2264      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1424      1.00000
      2      -5.6721      1.00000
      3      -3.7310      1.00000
      4      -0.8699      1.00000
      5       0.4097      1.00000
      6       1.8937      1.00000
      7       2.6290      0.55840
      8       3.8499     -0.00000
      9       6.1382     -0.00000
     10       6.6639     -0.00000
     11       8.0523     -0.00000
     12       9.2268      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1424      1.00000
      2      -5.6721      1.00000
      3      -3.7310      1.00000
      4      -0.8699      1.00000
      5       0.4097      1.00000
      6       1.8937      1.00000
      7       2.6290      0.55840
      8       3.8499     -0.00000
      9       6.1382     -0.00000
     10       6.6639     -0.00000
     11       8.0523     -0.00000
     12       9.2264      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8592      1.00000
      2      -3.8147      1.00000
      3      -2.4445      1.00000
      4      -2.3540      1.00000
      5      -0.7631      1.00000
      6       0.0618      1.00000
      7       2.4521      1.01969
      8       2.9112     -0.03365
      9       5.3193     -0.00000
     10       5.8101     -0.00000
     11       8.6308      0.00000
     12       9.1514      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8592      1.00000
      2      -3.8147      1.00000
      3      -2.4445      1.00000
      4      -2.3540      1.00000
      5      -0.7631      1.00000
      6       0.0618      1.00000
      7       2.4521      1.01969
      8       2.9112     -0.03365
      9       5.3193     -0.00000
     10       5.8101     -0.00000
     11       8.6308      0.00000
     12       9.1513      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8592      1.00000
      2      -3.8147      1.00000
      3      -2.4445      1.00000
      4      -2.3540      1.00000
      5      -0.7631      1.00000
      6       0.0618      1.00000
      7       2.4521      1.01969
      8       2.9112     -0.03365
      9       5.3193     -0.00000
     10       5.8101     -0.00000
     11       8.6308      0.00000
     12       9.1512      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9585      1.00000
      2      -8.4992      1.00000
      3      -6.5503      1.00000
      4      -3.6067      1.00000
      5      -0.3912      1.00000
      6       3.6475     -0.00000
      7       5.6558     -0.00000
      8       7.5676     -0.00000
      9       7.6085     -0.00000
     10       8.6431      0.00000
     11       8.6808      0.00000
     12       9.5981      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9585      1.00000
      2      -8.4992      1.00000
      3      -6.5503      1.00000
      4      -3.6067      1.00000
      5      -0.3912      1.00000
      6       3.6475     -0.00000
      7       5.6558     -0.00000
      8       7.5676     -0.00000
      9       7.6085     -0.00000
     10       8.6431      0.00000
     11       8.6808      0.00000
     12       9.5981      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9585      1.00000
      2      -8.4992      1.00000
      3      -6.5503      1.00000
      4      -3.6067      1.00000
      5      -0.3912      1.00000
      6       3.6475     -0.00000
      7       5.6558     -0.00000
      8       7.5676     -0.00000
      9       7.6085     -0.00000
     10       8.6431      0.00000
     11       8.6808      0.00000
     12       9.5981      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6159      1.00000
      3      -4.6691      1.00000
      4      -1.7265      1.00000
      5       1.3639      1.00000
      6       3.2018     -0.00027
      7       4.6046     -0.00000
      8       5.3958     -0.00000
      9       6.3532     -0.00000
     10       6.6939     -0.00000
     11       7.4010     -0.00000
     12       8.0529     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6159      1.00000
      3      -4.6691      1.00000
      4      -1.7265      1.00000
      5       1.3639      1.00000
      6       3.2018     -0.00027
      7       4.6046     -0.00000
      8       5.3958     -0.00000
      9       6.3532     -0.00000
     10       6.6939     -0.00000
     11       7.4010     -0.00000
     12       8.0529     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6159      1.00000
      3      -4.6691      1.00000
      4      -1.7265      1.00000
      5       1.3639      1.00000
      6       3.2018     -0.00027
      7       4.6046     -0.00000
      8       5.3958     -0.00000
      9       6.3532     -0.00000
     10       6.6939     -0.00000
     11       7.4010     -0.00000
     12       8.0529     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6159      1.00000
      3      -4.6691      1.00000
      4      -1.7265      1.00000
      5       1.3639      1.00000
      6       3.2018     -0.00027
      7       4.6046     -0.00000
      8       5.3958     -0.00000
      9       6.3532     -0.00000
     10       6.6939     -0.00000
     11       7.4010     -0.00000
     12       8.0529     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6159      1.00000
      3      -4.6691      1.00000
      4      -1.7265      1.00000
      5       1.3639      1.00000
      6       3.2018     -0.00027
      7       4.6046     -0.00000
      8       5.3958     -0.00000
      9       6.3532     -0.00000
     10       6.6939     -0.00000
     11       7.4010     -0.00000
     12       8.0529     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0845      1.00000
      2      -6.6159      1.00000
      3      -4.6691      1.00000
      4      -1.7265      1.00000
      5       1.3639      1.00000
      6       3.2018     -0.00027
      7       4.6046     -0.00000
      8       5.3958     -0.00000
      9       6.3532     -0.00000
     10       6.6939     -0.00000
     11       7.4010     -0.00000
     12       8.0529     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2597      1.00000
      2      -3.7843      1.00000
      3      -1.8938      1.00000
      4      -1.5111      1.00000
      5      -0.0970      1.00000
      6       1.2771      1.00000
      7       2.1183      1.00066
      8       4.1783     -0.00000
      9       4.7632     -0.00000
     10       5.8727     -0.00000
     11       7.1116     -0.00000
     12       7.8096     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2597      1.00000
      2      -3.7843      1.00000
      3      -1.8938      1.00000
      4      -1.5111      1.00000
      5      -0.0970      1.00000
      6       1.2771      1.00000
      7       2.1183      1.00066
      8       4.1783     -0.00000
      9       4.7632     -0.00000
     10       5.8727     -0.00000
     11       7.1116     -0.00000
     12       7.8096     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2597      1.00000
      2      -3.7843      1.00000
      3      -1.8938      1.00000
      4      -1.5111      1.00000
      5      -0.0970      1.00000
      6       1.2771      1.00000
      7       2.1183      1.00066
      8       4.1783     -0.00000
      9       4.7632     -0.00000
     10       5.8727     -0.00000
     11       7.1116     -0.00000
     12       7.8096     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2597      1.00000
      2      -3.7843      1.00000
      3      -1.8938      1.00000
      4      -1.5111      1.00000
      5      -0.0970      1.00000
      6       1.2771      1.00000
      7       2.1183      1.00066
      8       4.1783     -0.00000
      9       4.7632     -0.00000
     10       5.8727     -0.00000
     11       7.1116     -0.00000
     12       7.8096     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2597      1.00000
      2      -3.7843      1.00000
      3      -1.8938      1.00000
      4      -1.5111      1.00000
      5      -0.0970      1.00000
      6       1.2771      1.00000
      7       2.1183      1.00066
      8       4.1783     -0.00000
      9       4.7632     -0.00000
     10       5.8727     -0.00000
     11       7.1116     -0.00000
     12       7.8096     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2597      1.00000
      2      -3.7843      1.00000
      3      -1.8938      1.00000
      4      -1.5111      1.00000
      5      -0.0970      1.00000
      6       1.2771      1.00000
      7       2.1183      1.00066
      8       4.1783     -0.00000
      9       4.7632     -0.00000
     10       5.8727     -0.00000
     11       7.1116     -0.00000
     12       7.8096     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7369      1.00000
      2      -4.2541      1.00000
      3      -2.3294      1.00000
      4       0.4233      1.00000
      5       1.5676      1.00000
      6       1.8777      1.00000
      7       3.1276     -0.00163
      8       3.3947     -0.00000
      9       4.0952     -0.00000
     10       4.8374     -0.00000
     11       5.6620     -0.00000
     12       7.4350     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7369      1.00000
      2      -4.2541      1.00000
      3      -2.3294      1.00000
      4       0.4233      1.00000
      5       1.5676      1.00000
      6       1.8777      1.00000
      7       3.1276     -0.00163
      8       3.3947     -0.00000
      9       4.0952     -0.00000
     10       4.8374     -0.00000
     11       5.6620     -0.00000
     12       7.4350     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7369      1.00000
      2      -4.2541      1.00000
      3      -2.3294      1.00000
      4       0.4233      1.00000
      5       1.5676      1.00000
      6       1.8777      1.00000
      7       3.1276     -0.00163
      8       3.3947     -0.00000
      9       4.0952     -0.00000
     10       4.8374     -0.00000
     11       5.6620     -0.00000
     12       7.4350     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4783      1.00000
      2      -2.4226      1.00000
      3      -1.0295      1.00000
      4      -0.9788      1.00000
      5       0.5512      1.00000
      6       1.1907      1.00000
      7       1.4115      1.00000
      8       2.4956      0.97219
      9       4.2202     -0.00000
     10       4.3358     -0.00000
     11       5.0806     -0.00000
     12       6.6796     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4783      1.00000
      2      -2.4226      1.00000
      3      -1.0295      1.00000
      4      -0.9788      1.00000
      5       0.5512      1.00000
      6       1.1907      1.00000
      7       1.4115      1.00000
      8       2.4956      0.97219
      9       4.2202     -0.00000
     10       4.3358     -0.00000
     11       5.0806     -0.00000
     12       6.6796     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4783      1.00000
      2      -2.4226      1.00000
      3      -1.0295      1.00000
      4      -0.9788      1.00000
      5       0.5512      1.00000
      6       1.1907      1.00000
      7       1.4115      1.00000
      8       2.4956      0.97219
      9       4.2202     -0.00000
     10       4.3358     -0.00000
     11       5.0806     -0.00000
     12       6.6796     -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
  8.081  13.795  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.795  23.544  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.774  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.081  13.795  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.795  23.544  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.774  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
118.324 -63.184   0.000  -0.492   0.000  -0.000   0.040  -0.000
-63.184  33.740  -0.000   0.253  -0.000   0.000  -0.020   0.000
  0.000  -0.000   2.107   0.000  -0.000  -0.327  -0.000   0.000
 -0.492   0.253   0.000   1.600   0.000  -0.000  -0.246  -0.000
  0.000  -0.000  -0.000   0.000   2.107   0.000  -0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
  0.040  -0.020  -0.000  -0.246  -0.000   0.000   0.038   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.5042: real time     29.6070
    FORNL :  cpu time      0.1787: real time      0.1800
    FORCOR:  cpu time      1.1989: real time      1.2017
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.258E-06 0.296E-06 0.157E+03   0.450E-13 0.278E-13 -.156E+03   -.354E-06 -.362E-06 -.708E+00
   -.212E-06 -.135E-06 0.552E+02   -.158E-12 -.972E-13 -.544E+02   0.274E-06 0.149E-06 -.823E+00
   0.103E-06 0.237E-06 -.546E+02   0.167E-12 0.990E-13 0.539E+02   -.233E-07 -.192E-06 0.737E+00
   0.195E-06 -.551E-07 -.158E+03   -.499E-13 -.303E-13 0.157E+03   -.641E-07 0.126E-06 0.841E+00
 -----------------------------------------------------------------------------------------------
   0.100E-05 0.733E-06 -.368E-01   0.416E-14 -.674E-15 0.284E-13   -.167E-06 -.280E-06 0.468E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.069049
      1.42873      0.82488      2.36115        -0.000001     -0.000001     -0.026314
      2.85746      1.64976      4.60303         0.000001      0.000000     -0.024943
      0.00000      0.00000      6.94337         0.000000      0.000000     -0.017792
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.012555


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98028017 eV

  energy  without entropy=      -10.98011459  energy(sigma->0) =      -10.98022497
 
 d Force = 0.1231603E-03[ 0.112E-03, 0.134E-03]  d Energy = 0.1265232E-03-0.336E-05
 d Force =-0.3316952E+00[-0.332E+00,-0.332E+00]  d Ewald  =-0.3316952E+00 0.102E-08


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


    POTLOK:  cpu time      1.1972: real time      1.2002


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.787E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.5899
 eigenvalue spectrum of G is  3.5899  3.5899


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


    WAVPRE:  cpu time      0.0035: real time      0.0541
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0167: real time      0.0168
    POTLOK:  cpu time      1.1989: real time      1.2018
    EDDIAG:  cpu time     40.1683: real time     40.3120
    CHARGE:  cpu time      0.0741: real time      0.0745
 writing wavefunctions
     LOOP+:  cpu time    363.4840: real time    365.0382


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


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7906: real time      0.7923
    TRIAL :  cpu time     40.2927: real time     40.4385
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.5704: real time     41.8211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3784767E-03  (-0.4129521E-03)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part       -0.0012373 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.61265104
  -Hartree energ DENC   =      -523.92002241
  -exchange      EXHF   =        26.66502844
  -V(xc)+E(xc)   XCENC  =       -66.84891428
  PAW double counting   =     82239.21654919   -82158.46045407
  entropy T*S    EENTRO =        -0.00004261
  eigenvalues    EBANDS =       -34.15410865
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97989520 eV

  energy without entropy =      -10.97985259  energy(sigma->0) =      -10.97988100
  exchange ACFDT corr.  =        -0.00179779  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4088: real time      0.4100
    SETDIJ:  cpu time      0.7908: real time      0.7925
    TRIAL :  cpu time     40.3001: real time     40.4445
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.5758: real time     41.7234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2284387E-03  (-0.1652919E-03)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part       -0.0012347 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.61265104
  -Hartree energ DENC   =      -523.98009048
  -exchange      EXHF   =        26.66561706
  -V(xc)+E(xc)   XCENC  =       -66.84871023
  PAW double counting   =     82238.88219104   -82158.12611053
  entropy T*S    EENTRO =        -0.00002675
  eigenvalues    EBANDS =       -34.09506209
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98012364 eV

  energy without entropy =      -10.98009689  energy(sigma->0) =      -10.98011472
  exchange ACFDT corr.  =        -0.00178842  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7914: real time      0.7930
    TRIAL :  cpu time     40.3457: real time     40.4924
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     41.6222: real time     41.7722

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1350273E-03  (-0.1848118E-03)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part       -0.0012313 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.61265104
  -Hartree energ DENC   =      -524.03003255
  -exchange      EXHF   =        26.66618137
  -V(xc)+E(xc)   XCENC  =       -66.84851045
  PAW double counting   =     82239.31905616   -82158.56300473
  entropy T*S    EENTRO =        -0.00001752
  eigenvalues    EBANDS =       -34.04600591
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98025867 eV

  energy without entropy =      -10.98024114  energy(sigma->0) =      -10.98025283
  exchange ACFDT corr.  =        -0.00177858  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4094: real time      0.4106
    SETDIJ:  cpu time      0.7908: real time      0.7925
    TRIAL :  cpu time     40.3114: real time     40.4569
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     41.5876: real time     41.7363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1238593E-03  (-0.6554919E-04)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part       -0.0012281 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.61265104
  -Hartree energ DENC   =      -524.04452358
  -exchange      EXHF   =        26.66646451
  -V(xc)+E(xc)   XCENC  =       -66.84841507
  PAW double counting   =     82240.30060091   -82159.54456128
  entropy T*S    EENTRO =        -0.00001559
  eigenvalues    EBANDS =       -34.03201470
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98038253 eV

  energy without entropy =      -10.98036694  energy(sigma->0) =      -10.98037733
  exchange ACFDT corr.  =        -0.00177286  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7904: real time      0.7921
    TRIAL :  cpu time     40.2400: real time     40.3860
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     41.5153: real time     41.6646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5055835E-04  (-0.5844354E-04)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0012253 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.61265104
  -Hartree energ DENC   =      -524.03476395
  -exchange      EXHF   =        26.66648920
  -V(xc)+E(xc)   XCENC  =       -66.84841284
  PAW double counting   =     82240.93923660   -82160.18315192
  entropy T*S    EENTRO =        -0.00001761
  eigenvalues    EBANDS =       -34.04189879
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98043309 eV

  energy without entropy =      -10.98041547  energy(sigma->0) =      -10.98042722
  exchange ACFDT corr.  =        -0.00177160  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4106
    SETDIJ:  cpu time      0.7916: real time      0.7932
    TRIAL :  cpu time     40.3892: real time     40.5344
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.6662: real time     41.8147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4173725E-04  (-0.2283050E-04)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0012233 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.61265104
  -Hartree energ DENC   =      -524.02051452
  -exchange      EXHF   =        26.66638844
  -V(xc)+E(xc)   XCENC  =       -66.84845511
  PAW double counting   =     82241.41782402   -82160.66169749
  entropy T*S    EENTRO =        -0.00002015
  eigenvalues    EBANDS =       -34.05608675
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98047482 eV

  energy without entropy =      -10.98045467  energy(sigma->0) =      -10.98046811
  exchange ACFDT corr.  =        -0.00177272  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4095: real time      0.4106
    SETDIJ:  cpu time      0.7905: real time      0.7922
    TRIAL :  cpu time     40.3129: real time     40.4583
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     41.5887: real time     41.7373

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1724066E-04  (-0.1857393E-04)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0012222 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.61265104
  -Hartree energ DENC   =      -524.01296248
  -exchange      EXHF   =        26.66628527
  -V(xc)+E(xc)   XCENC  =       -66.84849837
  PAW double counting   =     82241.87478785   -82161.11866226
  entropy T*S    EENTRO =        -0.00002151
  eigenvalues    EBANDS =       -34.06350612
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98049206 eV

  energy without entropy =      -10.98047056  energy(sigma->0) =      -10.98048490
  exchange ACFDT corr.  =        -0.00177415  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7917: real time      0.7934
    TRIAL :  cpu time     40.3123: real time     40.4570
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     41.5893: real time     41.7372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1425741E-04  (-0.8720222E-05)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0012217 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.61265104
  -Hartree energ DENC   =      -524.01190012
  -exchange      EXHF   =        26.66623376
  -V(xc)+E(xc)   XCENC  =       -66.84852271
  PAW double counting   =     82242.14048003   -82161.38435024
  entropy T*S    EENTRO =        -0.00002154
  eigenvalues    EBANDS =       -34.06450973
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98050632 eV

  energy without entropy =      -10.98048478  energy(sigma->0) =      -10.98049914
  exchange ACFDT corr.  =        -0.00177483  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4106
    SETDIJ:  cpu time      0.7911: real time      0.7928
    TRIAL :  cpu time     40.3290: real time     40.4738
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.0758: real time     40.2193
    CHARGE:  cpu time      0.0741: real time      0.0745
    --------------------------------------------
      LOOP:  cpu time     81.6809: real time     81.9724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6820033E-05  (-0.6471943E-05)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0012212 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.61265104
  -Hartree energ DENC   =      -524.01297359
  -exchange      EXHF   =        26.66624216
  -V(xc)+E(xc)   XCENC  =       -66.84852976
  PAW double counting   =     82242.14412643   -82161.38799804
  entropy T*S    EENTRO =        -0.00002071
  eigenvalues    EBANDS =       -34.06342867
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98051314 eV

  energy without entropy =      -10.98049243  energy(sigma->0) =      -10.98050624
  exchange ACFDT corr.  =        -0.00177469  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9060


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3012       2 -70.2869       3 -70.2794       4 -70.2878
 
 
 
 E-fermi :   2.6422     XC(G=0):  -4.7598     alpha+bet : -8.1680

 Fermi energy:         2.6422158724

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3620      1.00000
      2      -9.9111      1.00000
      3      -7.9571      1.00000
      4      -5.0273      1.00000
      5      -1.7693      1.00000
      6       2.4334      1.02922
      7       4.5184     -0.00000
      8       6.5646     -0.00000
      9       6.7061     -0.00000
     10      10.7262      0.00000
     11      10.9951      0.00000
     12      15.5241      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8947      1.00000
      2      -9.4423      1.00000
      3      -7.4885      1.00000
      4      -4.5528      1.00000
      5      -1.3093      1.00000
      6       2.8523     -0.02952
      7       4.9076     -0.00000
      8       6.9423     -0.00000
      9       7.0753     -0.00000
     10      10.6589      0.00000
     11      11.1336      0.00000
     12      11.3680      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8947      1.00000
      2      -9.4423      1.00000
      3      -7.4885      1.00000
      4      -4.5528      1.00000
      5      -1.3093      1.00000
      6       2.8523     -0.02952
      7       4.9076     -0.00000
      8       6.9423     -0.00000
      9       7.0753     -0.00000
     10      10.6589      0.00000
     11      11.1336      0.00000
     12      11.3680      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8947      1.00000
      2      -9.4423      1.00000
      3      -7.4885      1.00000
      4      -4.5528      1.00000
      5      -1.3093      1.00000
      6       2.8523     -0.02952
      7       4.9076     -0.00000
      8       6.9423     -0.00000
      9       7.0753     -0.00000
     10      10.6589      0.00000
     11      11.1336      0.00000
     12      11.3680      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4912      1.00000
      2      -8.0336      1.00000
      3      -6.0799      1.00000
      4      -3.1313      1.00000
      5       0.0637      1.00000
      6       3.9630     -0.00000
      7       5.4330     -0.00000
      8       6.2153     -0.00000
      9       6.8458     -0.00000
     10       8.0941     -0.00000
     11       8.2461      0.00000
     12       8.6600      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4912      1.00000
      2      -8.0336      1.00000
      3      -6.0799      1.00000
      4      -3.1313      1.00000
      5       0.0637      1.00000
      6       3.9630     -0.00000
      7       5.4330     -0.00000
      8       6.2153     -0.00000
      9       6.8458     -0.00000
     10       8.0941     -0.00000
     11       8.2461      0.00000
     12       8.6600      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4912      1.00000
      2      -8.0336      1.00000
      3      -6.0799      1.00000
      4      -3.1313      1.00000
      5       0.0637      1.00000
      6       3.9630     -0.00000
      7       5.4330     -0.00000
      8       6.2153     -0.00000
      9       6.8458     -0.00000
     10       8.0941     -0.00000
     11       8.2461      0.00000
     12       8.6600      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1433      1.00000
      2      -5.6767      1.00000
      3      -3.7307      1.00000
      4      -0.8681      1.00000
      5       0.4087      1.00000
      6       1.8905      1.00000
      7       2.6289      0.55668
      8       3.8504     -0.00000
      9       6.1409     -0.00000
     10       6.6663     -0.00000
     11       8.0539     -0.00000
     12       9.2279      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1433      1.00000
      2      -5.6767      1.00000
      3      -3.7307      1.00000
      4      -0.8681      1.00000
      5       0.4087      1.00000
      6       1.8905      1.00000
      7       2.6289      0.55668
      8       3.8504     -0.00000
      9       6.1409     -0.00000
     10       6.6663     -0.00000
     11       8.0539     -0.00000
     12       9.2275      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1433      1.00000
      2      -5.6767      1.00000
      3      -3.7307      1.00000
      4      -0.8681      1.00000
      5       0.4087      1.00000
      6       1.8905      1.00000
      7       2.6289      0.55668
      8       3.8504     -0.00000
      9       6.1409     -0.00000
     10       6.6663     -0.00000
     11       8.0539     -0.00000
     12       9.2276      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8605      1.00000
      2      -3.8153      1.00000
      3      -2.4490      1.00000
      4      -2.3588      1.00000
      5      -0.7634      1.00000
      6       0.0626      1.00000
      7       2.4538      1.01801
      8       2.9139     -0.03324
      9       5.3198     -0.00000
     10       5.8114     -0.00000
     11       8.6340      0.00000
     12       9.1514      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8605      1.00000
      2      -3.8153      1.00000
      3      -2.4490      1.00000
      4      -2.3588      1.00000
      5      -0.7634      1.00000
      6       0.0626      1.00000
      7       2.4538      1.01801
      8       2.9139     -0.03324
      9       5.3198     -0.00000
     10       5.8114     -0.00000
     11       8.6340      0.00000
     12       9.1522      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8605      1.00000
      2      -3.8153      1.00000
      3      -2.4490      1.00000
      4      -2.3588      1.00000
      5      -0.7634      1.00000
      6       0.0626      1.00000
      7       2.4538      1.01801
      8       2.9139     -0.03324
      9       5.3198     -0.00000
     10       5.8114     -0.00000
     11       8.6340      0.00000
     12       9.1537      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9595      1.00000
      2      -8.5036      1.00000
      3      -6.5499      1.00000
      4      -3.6044      1.00000
      5      -0.3902      1.00000
      6       3.6507     -0.00000
      7       5.6574     -0.00000
      8       7.5680     -0.00000
      9       7.6092     -0.00000
     10       8.6434      0.00000
     11       8.6811      0.00000
     12       9.5939      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9595      1.00000
      2      -8.5036      1.00000
      3      -6.5499      1.00000
      4      -3.6044      1.00000
      5      -0.3902      1.00000
      6       3.6507     -0.00000
      7       5.6574     -0.00000
      8       7.5680     -0.00000
      9       7.6092     -0.00000
     10       8.6434      0.00000
     11       8.6811      0.00000
     12       9.5939      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9595      1.00000
      2      -8.5036      1.00000
      3      -6.5499      1.00000
      4      -3.6044      1.00000
      5      -0.3902      1.00000
      6       3.6507     -0.00000
      7       5.6574     -0.00000
      8       7.5680     -0.00000
      9       7.6092     -0.00000
     10       8.6434      0.00000
     11       8.6811      0.00000
     12       9.5941      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0855      1.00000
      2      -6.6205      1.00000
      3      -4.6687      1.00000
      4      -1.7243      1.00000
      5       1.3645      1.00000
      6       3.2013     -0.00028
      7       4.6005     -0.00000
      8       5.3977     -0.00000
      9       6.3534     -0.00000
     10       6.6934     -0.00000
     11       7.4022     -0.00000
     12       8.0497     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0855      1.00000
      2      -6.6205      1.00000
      3      -4.6687      1.00000
      4      -1.7243      1.00000
      5       1.3645      1.00000
      6       3.2013     -0.00028
      7       4.6005     -0.00000
      8       5.3977     -0.00000
      9       6.3534     -0.00000
     10       6.6934     -0.00000
     11       7.4022     -0.00000
     12       8.0497     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0855      1.00000
      2      -6.6205      1.00000
      3      -4.6687      1.00000
      4      -1.7243      1.00000
      5       1.3645      1.00000
      6       3.2013     -0.00028
      7       4.6005     -0.00000
      8       5.3977     -0.00000
      9       6.3534     -0.00000
     10       6.6934     -0.00000
     11       7.4022     -0.00000
     12       8.0497     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0855      1.00000
      2      -6.6205      1.00000
      3      -4.6687      1.00000
      4      -1.7243      1.00000
      5       1.3645      1.00000
      6       3.2013     -0.00028
      7       4.6005     -0.00000
      8       5.3977     -0.00000
      9       6.3534     -0.00000
     10       6.6934     -0.00000
     11       7.4022     -0.00000
     12       8.0497     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0855      1.00000
      2      -6.6205      1.00000
      3      -4.6687      1.00000
      4      -1.7243      1.00000
      5       1.3645      1.00000
      6       3.2013     -0.00028
      7       4.6005     -0.00000
      8       5.3977     -0.00000
      9       6.3534     -0.00000
     10       6.6934     -0.00000
     11       7.4022     -0.00000
     12       8.0497     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0855      1.00000
      2      -6.6205      1.00000
      3      -4.6687      1.00000
      4      -1.7243      1.00000
      5       1.3645      1.00000
      6       3.2013     -0.00028
      7       4.6005     -0.00000
      8       5.3977     -0.00000
      9       6.3534     -0.00000
     10       6.6934     -0.00000
     11       7.4022     -0.00000
     12       8.0497     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2607      1.00000
      2      -3.7890      1.00000
      3      -1.8937      1.00000
      4      -1.5121      1.00000
      5      -0.1011      1.00000
      6       1.2783      1.00000
      7       2.1188      1.00068
      8       4.1792     -0.00000
      9       4.7648     -0.00000
     10       5.8722     -0.00000
     11       7.1091     -0.00000
     12       7.8094     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2607      1.00000
      2      -3.7890      1.00000
      3      -1.8937      1.00000
      4      -1.5121      1.00000
      5      -0.1011      1.00000
      6       1.2783      1.00000
      7       2.1188      1.00068
      8       4.1792     -0.00000
      9       4.7648     -0.00000
     10       5.8722     -0.00000
     11       7.1091     -0.00000
     12       7.8094     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2607      1.00000
      2      -3.7890      1.00000
      3      -1.8937      1.00000
      4      -1.5121      1.00000
      5      -0.1011      1.00000
      6       1.2783      1.00000
      7       2.1188      1.00068
      8       4.1792     -0.00000
      9       4.7648     -0.00000
     10       5.8722     -0.00000
     11       7.1091     -0.00000
     12       7.8094     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2607      1.00000
      2      -3.7890      1.00000
      3      -1.8937      1.00000
      4      -1.5121      1.00000
      5      -0.1011      1.00000
      6       1.2783      1.00000
      7       2.1188      1.00068
      8       4.1792     -0.00000
      9       4.7648     -0.00000
     10       5.8722     -0.00000
     11       7.1091     -0.00000
     12       7.8094     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2607      1.00000
      2      -3.7890      1.00000
      3      -1.8937      1.00000
      4      -1.5121      1.00000
      5      -0.1011      1.00000
      6       1.2783      1.00000
      7       2.1188      1.00068
      8       4.1792     -0.00000
      9       4.7648     -0.00000
     10       5.8722     -0.00000
     11       7.1091     -0.00000
     12       7.8094     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2607      1.00000
      2      -3.7890      1.00000
      3      -1.8937      1.00000
      4      -1.5121      1.00000
      5      -0.1011      1.00000
      6       1.2783      1.00000
      7       2.1188      1.00068
      8       4.1792     -0.00000
      9       4.7648     -0.00000
     10       5.8722     -0.00000
     11       7.1091     -0.00000
     12       7.8094     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7379      1.00000
      2      -4.2589      1.00000
      3      -2.3292      1.00000
      4       0.4248      1.00000
      5       1.5663      1.00000
      6       1.8769      1.00000
      7       3.1238     -0.00173
      8       3.3904     -0.00000
      9       4.0954     -0.00000
     10       4.8372     -0.00000
     11       5.6628     -0.00000
     12       7.4374     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7379      1.00000
      2      -4.2589      1.00000
      3      -2.3292      1.00000
      4       0.4248      1.00000
      5       1.5663      1.00000
      6       1.8769      1.00000
      7       3.1238     -0.00173
      8       3.3904     -0.00000
      9       4.0954     -0.00000
     10       4.8372     -0.00000
     11       5.6628     -0.00000
     12       7.4374     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7379      1.00000
      2      -4.2589      1.00000
      3      -2.3292      1.00000
      4       0.4248      1.00000
      5       1.5663      1.00000
      6       1.8769      1.00000
      7       3.1238     -0.00173
      8       3.3904     -0.00000
      9       4.0954     -0.00000
     10       4.8372     -0.00000
     11       5.6628     -0.00000
     12       7.4374     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4797      1.00000
      2      -2.4231      1.00000
      3      -1.0339      1.00000
      4      -0.9842      1.00000
      5       0.5506      1.00000
      6       1.1900      1.00000
      7       1.4119      1.00000
      8       2.4917      0.97652
      9       4.2218     -0.00000
     10       4.3368     -0.00000
     11       5.0818     -0.00000
     12       6.6802     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4797      1.00000
      2      -2.4231      1.00000
      3      -1.0339      1.00000
      4      -0.9842      1.00000
      5       0.5506      1.00000
      6       1.1900      1.00000
      7       1.4119      1.00000
      8       2.4917      0.97652
      9       4.2218     -0.00000
     10       4.3368     -0.00000
     11       5.0818     -0.00000
     12       6.6802     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4797      1.00000
      2      -2.4231      1.00000
      3      -1.0339      1.00000
      4      -0.9842      1.00000
      5       0.5506      1.00000
      6       1.1900      1.00000
      7       1.4119      1.00000
      8       2.4917      0.97652
      9       4.2218     -0.00000
     10       4.3368     -0.00000
     11       5.0818     -0.00000
     12       6.6802     -0.00000
 Fermi energy:         2.6422158724

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3620      1.00000
      2      -9.9111      1.00000
      3      -7.9571      1.00000
      4      -5.0273      1.00000
      5      -1.7693      1.00000
      6       2.4334      1.02922
      7       4.5184     -0.00000
      8       6.5646     -0.00000
      9       6.7061     -0.00000
     10      10.7262      0.00000
     11      10.9951      0.00000
     12      15.5624      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8947      1.00000
      2      -9.4423      1.00000
      3      -7.4885      1.00000
      4      -4.5528      1.00000
      5      -1.3093      1.00000
      6       2.8523     -0.02952
      7       4.9076     -0.00000
      8       6.9423     -0.00000
      9       7.0753     -0.00000
     10      10.6589      0.00000
     11      11.1336      0.00000
     12      11.3680      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8947      1.00000
      2      -9.4423      1.00000
      3      -7.4885      1.00000
      4      -4.5528      1.00000
      5      -1.3093      1.00000
      6       2.8523     -0.02952
      7       4.9076     -0.00000
      8       6.9423     -0.00000
      9       7.0753     -0.00000
     10      10.6589      0.00000
     11      11.1336      0.00000
     12      11.3680      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8947      1.00000
      2      -9.4423      1.00000
      3      -7.4885      1.00000
      4      -4.5528      1.00000
      5      -1.3093      1.00000
      6       2.8523     -0.02952
      7       4.9076     -0.00000
      8       6.9423     -0.00000
      9       7.0753     -0.00000
     10      10.6589      0.00000
     11      11.1336      0.00000
     12      11.3680      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4912      1.00000
      2      -8.0336      1.00000
      3      -6.0799      1.00000
      4      -3.1313      1.00000
      5       0.0637      1.00000
      6       3.9630     -0.00000
      7       5.4330     -0.00000
      8       6.2153     -0.00000
      9       6.8458     -0.00000
     10       8.0941     -0.00000
     11       8.2461      0.00000
     12       8.6600      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4912      1.00000
      2      -8.0336      1.00000
      3      -6.0799      1.00000
      4      -3.1313      1.00000
      5       0.0637      1.00000
      6       3.9630     -0.00000
      7       5.4330     -0.00000
      8       6.2153     -0.00000
      9       6.8458     -0.00000
     10       8.0941     -0.00000
     11       8.2460      0.00000
     12       8.6600      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4912      1.00000
      2      -8.0336      1.00000
      3      -6.0799      1.00000
      4      -3.1313      1.00000
      5       0.0637      1.00000
      6       3.9630     -0.00000
      7       5.4330     -0.00000
      8       6.2153     -0.00000
      9       6.8458     -0.00000
     10       8.0941     -0.00000
     11       8.2461      0.00000
     12       8.6600      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1433      1.00000
      2      -5.6767      1.00000
      3      -3.7307      1.00000
      4      -0.8681      1.00000
      5       0.4087      1.00000
      6       1.8905      1.00000
      7       2.6289      0.55669
      8       3.8504     -0.00000
      9       6.1409     -0.00000
     10       6.6663     -0.00000
     11       8.0539     -0.00000
     12       9.2273      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1433      1.00000
      2      -5.6767      1.00000
      3      -3.7307      1.00000
      4      -0.8681      1.00000
      5       0.4087      1.00000
      6       1.8905      1.00000
      7       2.6289      0.55669
      8       3.8504     -0.00000
      9       6.1409     -0.00000
     10       6.6663     -0.00000
     11       8.0539     -0.00000
     12       9.2275      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1433      1.00000
      2      -5.6767      1.00000
      3      -3.7307      1.00000
      4      -0.8681      1.00000
      5       0.4087      1.00000
      6       1.8905      1.00000
      7       2.6289      0.55669
      8       3.8504     -0.00000
      9       6.1409     -0.00000
     10       6.6663     -0.00000
     11       8.0539     -0.00000
     12       9.2273      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8605      1.00000
      2      -3.8153      1.00000
      3      -2.4491      1.00000
      4      -2.3588      1.00000
      5      -0.7634      1.00000
      6       0.0626      1.00000
      7       2.4538      1.01801
      8       2.9139     -0.03324
      9       5.3198     -0.00000
     10       5.8114     -0.00000
     11       8.6340      0.00000
     12       9.1524      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8605      1.00000
      2      -3.8153      1.00000
      3      -2.4491      1.00000
      4      -2.3588      1.00000
      5      -0.7634      1.00000
      6       0.0626      1.00000
      7       2.4538      1.01801
      8       2.9139     -0.03324
      9       5.3198     -0.00000
     10       5.8114     -0.00000
     11       8.6340      0.00000
     12       9.1522      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8605      1.00000
      2      -3.8153      1.00000
      3      -2.4491      1.00000
      4      -2.3588      1.00000
      5      -0.7634      1.00000
      6       0.0626      1.00000
      7       2.4538      1.01801
      8       2.9139     -0.03324
      9       5.3198     -0.00000
     10       5.8114     -0.00000
     11       8.6340      0.00000
     12       9.1522      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9595      1.00000
      2      -8.5036      1.00000
      3      -6.5499      1.00000
      4      -3.6044      1.00000
      5      -0.3902      1.00000
      6       3.6507     -0.00000
      7       5.6574     -0.00000
      8       7.5680     -0.00000
      9       7.6092     -0.00000
     10       8.6434      0.00000
     11       8.6811      0.00000
     12       9.5939      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9595      1.00000
      2      -8.5036      1.00000
      3      -6.5499      1.00000
      4      -3.6044      1.00000
      5      -0.3902      1.00000
      6       3.6507     -0.00000
      7       5.6574     -0.00000
      8       7.5680     -0.00000
      9       7.6092     -0.00000
     10       8.6434      0.00000
     11       8.6811      0.00000
     12       9.5939      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9595      1.00000
      2      -8.5036      1.00000
      3      -6.5499      1.00000
      4      -3.6044      1.00000
      5      -0.3902      1.00000
      6       3.6507     -0.00000
      7       5.6574     -0.00000
      8       7.5680     -0.00000
      9       7.6092     -0.00000
     10       8.6434      0.00000
     11       8.6811      0.00000
     12       9.5939      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0855      1.00000
      2      -6.6205      1.00000
      3      -4.6687      1.00000
      4      -1.7243      1.00000
      5       1.3645      1.00000
      6       3.2013     -0.00028
      7       4.6005     -0.00000
      8       5.3977     -0.00000
      9       6.3534     -0.00000
     10       6.6934     -0.00000
     11       7.4022     -0.00000
     12       8.0497     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0855      1.00000
      2      -6.6205      1.00000
      3      -4.6687      1.00000
      4      -1.7243      1.00000
      5       1.3645      1.00000
      6       3.2013     -0.00028
      7       4.6005     -0.00000
      8       5.3977     -0.00000
      9       6.3534     -0.00000
     10       6.6934     -0.00000
     11       7.4022     -0.00000
     12       8.0497     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0855      1.00000
      2      -6.6205      1.00000
      3      -4.6687      1.00000
      4      -1.7243      1.00000
      5       1.3645      1.00000
      6       3.2013     -0.00028
      7       4.6005     -0.00000
      8       5.3977     -0.00000
      9       6.3534     -0.00000
     10       6.6934     -0.00000
     11       7.4022     -0.00000
     12       8.0497     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0855      1.00000
      2      -6.6205      1.00000
      3      -4.6687      1.00000
      4      -1.7243      1.00000
      5       1.3645      1.00000
      6       3.2013     -0.00028
      7       4.6005     -0.00000
      8       5.3977     -0.00000
      9       6.3534     -0.00000
     10       6.6934     -0.00000
     11       7.4022     -0.00000
     12       8.0497     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0855      1.00000
      2      -6.6205      1.00000
      3      -4.6687      1.00000
      4      -1.7243      1.00000
      5       1.3645      1.00000
      6       3.2013     -0.00028
      7       4.6005     -0.00000
      8       5.3977     -0.00000
      9       6.3534     -0.00000
     10       6.6934     -0.00000
     11       7.4022     -0.00000
     12       8.0497     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0855      1.00000
      2      -6.6205      1.00000
      3      -4.6687      1.00000
      4      -1.7243      1.00000
      5       1.3645      1.00000
      6       3.2013     -0.00028
      7       4.6005     -0.00000
      8       5.3977     -0.00000
      9       6.3534     -0.00000
     10       6.6934     -0.00000
     11       7.4022     -0.00000
     12       8.0497     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2607      1.00000
      2      -3.7890      1.00000
      3      -1.8937      1.00000
      4      -1.5121      1.00000
      5      -0.1011      1.00000
      6       1.2783      1.00000
      7       2.1188      1.00068
      8       4.1792     -0.00000
      9       4.7648     -0.00000
     10       5.8722     -0.00000
     11       7.1091     -0.00000
     12       7.8094     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2607      1.00000
      2      -3.7890      1.00000
      3      -1.8937      1.00000
      4      -1.5121      1.00000
      5      -0.1011      1.00000
      6       1.2783      1.00000
      7       2.1188      1.00068
      8       4.1792     -0.00000
      9       4.7648     -0.00000
     10       5.8722     -0.00000
     11       7.1091     -0.00000
     12       7.8094     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2607      1.00000
      2      -3.7890      1.00000
      3      -1.8937      1.00000
      4      -1.5121      1.00000
      5      -0.1011      1.00000
      6       1.2783      1.00000
      7       2.1188      1.00068
      8       4.1792     -0.00000
      9       4.7648     -0.00000
     10       5.8722     -0.00000
     11       7.1091     -0.00000
     12       7.8094     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2607      1.00000
      2      -3.7890      1.00000
      3      -1.8937      1.00000
      4      -1.5121      1.00000
      5      -0.1011      1.00000
      6       1.2783      1.00000
      7       2.1188      1.00068
      8       4.1792     -0.00000
      9       4.7648     -0.00000
     10       5.8722     -0.00000
     11       7.1091     -0.00000
     12       7.8094     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2607      1.00000
      2      -3.7890      1.00000
      3      -1.8937      1.00000
      4      -1.5121      1.00000
      5      -0.1011      1.00000
      6       1.2783      1.00000
      7       2.1188      1.00068
      8       4.1792     -0.00000
      9       4.7648     -0.00000
     10       5.8722     -0.00000
     11       7.1091     -0.00000
     12       7.8094     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2607      1.00000
      2      -3.7890      1.00000
      3      -1.8937      1.00000
      4      -1.5121      1.00000
      5      -0.1011      1.00000
      6       1.2783      1.00000
      7       2.1188      1.00068
      8       4.1792     -0.00000
      9       4.7648     -0.00000
     10       5.8722     -0.00000
     11       7.1091     -0.00000
     12       7.8094     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7379      1.00000
      2      -4.2589      1.00000
      3      -2.3292      1.00000
      4       0.4248      1.00000
      5       1.5663      1.00000
      6       1.8769      1.00000
      7       3.1238     -0.00173
      8       3.3904     -0.00000
      9       4.0954     -0.00000
     10       4.8372     -0.00000
     11       5.6628     -0.00000
     12       7.4374     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7379      1.00000
      2      -4.2589      1.00000
      3      -2.3292      1.00000
      4       0.4248      1.00000
      5       1.5663      1.00000
      6       1.8769      1.00000
      7       3.1238     -0.00173
      8       3.3904     -0.00000
      9       4.0954     -0.00000
     10       4.8372     -0.00000
     11       5.6628     -0.00000
     12       7.4374     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7379      1.00000
      2      -4.2589      1.00000
      3      -2.3292      1.00000
      4       0.4248      1.00000
      5       1.5663      1.00000
      6       1.8769      1.00000
      7       3.1238     -0.00173
      8       3.3904     -0.00000
      9       4.0954     -0.00000
     10       4.8372     -0.00000
     11       5.6628     -0.00000
     12       7.4374     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4797      1.00000
      2      -2.4231      1.00000
      3      -1.0339      1.00000
      4      -0.9842      1.00000
      5       0.5506      1.00000
      6       1.1900      1.00000
      7       1.4119      1.00000
      8       2.4917      0.97652
      9       4.2218     -0.00000
     10       4.3368     -0.00000
     11       5.0818     -0.00000
     12       6.6802     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4797      1.00000
      2      -2.4231      1.00000
      3      -1.0339      1.00000
      4      -0.9842      1.00000
      5       0.5506      1.00000
      6       1.1900      1.00000
      7       1.4119      1.00000
      8       2.4917      0.97652
      9       4.2218     -0.00000
     10       4.3368     -0.00000
     11       5.0818     -0.00000
     12       6.6802     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4797      1.00000
      2      -2.4231      1.00000
      3      -1.0339      1.00000
      4      -0.9842      1.00000
      5       0.5506      1.00000
      6       1.1900      1.00000
      7       1.4119      1.00000
      8       2.4917      0.97652
      9       4.2218     -0.00000
     10       4.3368     -0.00000
     11       5.0818     -0.00000
     12       6.6802     -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
  8.081  13.796   0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.796  23.544   0.000  -0.004   0.000  -0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.004   0.000   1.881   0.000   0.000   5.472   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.469
 -0.000  -0.000   5.469   0.000   0.000  15.774   0.000   0.000
 -0.006  -0.010   0.000   5.472   0.000   0.000  15.783   0.000
  0.000   0.000   0.000   0.000   5.469   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.081  13.796  -0.000  -0.002   0.000  -0.000  -0.006  -0.000
 13.796  23.544  -0.000  -0.004   0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.004   0.000   1.881   0.000   0.000   5.472   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.469
 -0.000  -0.000   5.469   0.000   0.000  15.774   0.000   0.000
 -0.006  -0.010   0.000   5.472   0.000   0.000  15.783   0.000
 -0.000  -0.000   0.000   0.000   5.469   0.000   0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
118.300 -63.172   0.000  -0.483   0.000  -0.000   0.039  -0.000
-63.172  33.734  -0.000   0.248  -0.000   0.000  -0.019   0.000
  0.000  -0.000   2.108   0.000  -0.000  -0.327  -0.000   0.000
 -0.483   0.248   0.000   1.605   0.000  -0.000  -0.247  -0.000
  0.000  -0.000  -0.000   0.000   2.108   0.000  -0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
  0.039  -0.019  -0.000  -0.247  -0.000   0.000   0.038   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.4712: real time     29.5739
    FORNL :  cpu time      0.1783: real time      0.1796
    FORCOR:  cpu time      1.1996: real time      1.2025
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.233E-06 0.349E-06 0.157E+03   0.428E-13 0.239E-13 -.156E+03   -.340E-06 -.436E-06 -.727E+00
   -.265E-09 0.390E-06 0.551E+02   -.156E-12 -.925E-13 -.543E+02   0.932E-07 -.377E-06 -.810E+00
   -.371E-07 0.234E-06 -.547E+02   0.166E-12 0.959E-13 0.539E+02   -.222E-07 -.331E-06 0.733E+00
   0.917E-07 0.173E-06 -.158E+03   -.486E-13 -.280E-13 0.157E+03   0.267E-07 -.920E-07 0.833E+00
 -----------------------------------------------------------------------------------------------
   0.391E-06 0.126E-05 -.166E-01   0.416E-14 -.674E-15 0.000E+00   -.242E-06 -.124E-05 0.293E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.062210
      1.42873      0.82488      2.35758        -0.000000     -0.000000     -0.010850
      2.85746      1.64976      4.59957         0.000001      0.000000     -0.029546
      0.00000      0.00000      6.94039        -0.000000     -0.000000     -0.021814
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.014655


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98051314 eV

  energy  without entropy=      -10.98049243  energy(sigma->0) =      -10.98050624
 
 d Force = 0.2197619E-03[ 0.206E-03, 0.233E-03]  d Energy = 0.2329746E-03-0.132E-04
 d Force =-0.4599929E+00[-0.460E+00,-0.460E+00]  d Ewald  =-0.4599929E+00 0.199E-07


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


    POTLOK:  cpu time      1.1983: real time      1.2012


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.707E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.6036
 eigenvalue spectrum of G is  1.9349  5.9379  5.9379


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


    WAVPRE:  cpu time      0.6713: real time      0.8256
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0173: real time      0.0174
    POTLOK:  cpu time      1.1979: real time      1.2008
    EDDIAG:  cpu time     40.1886: real time     40.3335
    CHARGE:  cpu time      0.0742: real time      0.0745
 writing wavefunctions
     LOOP+:  cpu time    488.8490: real time    490.9842


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


    POTLOK:  cpu time      0.4094: real time      0.4105
    SETDIJ:  cpu time      0.7943: real time      0.7960
    TRIAL :  cpu time     40.4553: real time     40.6020
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     41.7361: real time     42.0025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7923518E-02  (-0.3559113E-02)
 number of electron      12.0000000 magnetization      -0.0000012
 augmentation part       -0.0012961 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.70623854
  -Hartree energ DENC   =      -525.22675901
  -exchange      EXHF   =        26.67522277
  -V(xc)+E(xc)   XCENC  =       -66.84551710
  PAW double counting   =     82064.06816009   -81983.31283393
  entropy T*S    EENTRO =         0.00031822
  eigenvalues    EBANDS =       -34.94678303
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97258280 eV

  energy without entropy =      -10.97290102  energy(sigma->0) =      -10.97268888
  exchange ACFDT corr.  =        -0.00159797  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4093: real time      0.4104
    SETDIJ:  cpu time      0.7933: real time      0.7949
    TRIAL :  cpu time     40.3694: real time     40.5141
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0754
    --------------------------------------------
      LOOP:  cpu time     41.6484: real time     41.7963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2837540E-02  (-0.2809066E-02)
 number of electron      12.0000000 magnetization      -0.0000012
 augmentation part       -0.0012793 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.70623854
  -Hartree energ DENC   =      -525.79524216
  -exchange      EXHF   =        26.67926434
  -V(xc)+E(xc)   XCENC  =       -66.84415478
  PAW double counting   =     82052.95894804   -81972.20372580
  entropy T*S    EENTRO =         0.00037507
  eigenvalues    EBANDS =       -34.38649989
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97542034 eV

  energy without entropy =      -10.97579542  energy(sigma->0) =      -10.97554537
  exchange ACFDT corr.  =        -0.00170329  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4094: real time      0.4105
    SETDIJ:  cpu time      0.7945: real time      0.7961
    TRIAL :  cpu time     40.4131: real time     40.5593
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0749: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     41.6934: real time     41.8429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2259351E-02  (-0.1900813E-02)
 number of electron      12.0000000 magnetization      -0.0000011
 augmentation part       -0.0012539 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.70623854
  -Hartree energ DENC   =      -526.23839920
  -exchange      EXHF   =        26.68286638
  -V(xc)+E(xc)   XCENC  =       -66.84293343
  PAW double counting   =     82047.51374558   -81966.75858226
  entropy T*S    EENTRO =         0.00039827
  eigenvalues    EBANDS =       -33.95042353
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97767970 eV

  energy without entropy =      -10.97807797  energy(sigma->0) =      -10.97781245
  exchange ACFDT corr.  =        -0.00153567  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4096: real time      0.4109
    SETDIJ:  cpu time      0.7906: real time      0.7923
    TRIAL :  cpu time     40.4242: real time     40.5704
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     41.7007: real time     41.8503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1525933E-02  (-0.1118245E-02)
 number of electron      12.0000000 magnetization      -0.0000011
 augmentation part       -0.0012253 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.70623854
  -Hartree energ DENC   =      -526.31075480
  -exchange      EXHF   =        26.68421773
  -V(xc)+E(xc)   XCENC  =       -66.84247644
  PAW double counting   =     82050.79227896   -81970.03704940
  entropy T*S    EENTRO =         0.00039415
  eigenvalues    EBANDS =       -33.88149165
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97920563 eV

  energy without entropy =      -10.97959978  energy(sigma->0) =      -10.97933701
  exchange ACFDT corr.  =        -0.00152282  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4094: real time      0.4106
    SETDIJ:  cpu time      0.7926: real time      0.7943
    TRIAL :  cpu time     40.3581: real time     40.5040
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     41.6364: real time     41.7856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8865980E-03  (-0.6052568E-03)
 number of electron      12.0000000 magnetization      -0.0000011
 augmentation part       -0.0011997 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.70623854
  -Hartree energ DENC   =      -526.15302859
  -exchange      EXHF   =        26.68382586
  -V(xc)+E(xc)   XCENC  =       -66.84262379
  PAW double counting   =     82061.19070382   -81980.43539981
  entropy T*S    EENTRO =         0.00038078
  eigenvalues    EBANDS =       -34.03963556
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98009223 eV

  energy without entropy =      -10.98047301  energy(sigma->0) =      -10.98021915
  exchange ACFDT corr.  =        -0.00152367  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7922: real time      0.7939
    TRIAL :  cpu time     40.4289: real time     40.5745
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.7068: real time     41.8557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4652588E-03  (-0.3099434E-03)
 number of electron      12.0000000 magnetization      -0.0000010
 augmentation part       -0.0011805 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.70623854
  -Hartree energ DENC   =      -526.00436696
  -exchange      EXHF   =        26.68301441
  -V(xc)+E(xc)   XCENC  =       -66.84292385
  PAW double counting   =     82074.98098021   -81994.22559631
  entropy T*S    EENTRO =         0.00037093
  eigenvalues    EBANDS =       -34.18771746
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98055748 eV

  energy without entropy =      -10.98092842  energy(sigma->0) =      -10.98068113
  exchange ACFDT corr.  =        -0.00152959  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4096: real time      0.4107
    SETDIJ:  cpu time      0.7915: real time      0.7932
    TRIAL :  cpu time     40.3430: real time     40.4885
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     41.6203: real time     41.7690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2499668E-03  (-0.1970021E-03)
 number of electron      12.0000000 magnetization      -0.0000010
 augmentation part       -0.0011668 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.70623854
  -Hartree energ DENC   =      -525.97310221
  -exchange      EXHF   =        26.68259518
  -V(xc)+E(xc)   XCENC  =       -66.84309295
  PAW double counting   =     82089.47626057   -82008.72080676
  entropy T*S    EENTRO =         0.00036730
  eigenvalues    EBANDS =       -34.21870391
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98080745 eV

  energy without entropy =      -10.98117475  energy(sigma->0) =      -10.98092989
  exchange ACFDT corr.  =        -0.00153416  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4087: real time      0.4098
    SETDIJ:  cpu time      0.7954: real time      0.7971
    TRIAL :  cpu time     40.3951: real time     40.5406
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.6752: real time     41.8239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1591570E-03  (-0.1121870E-03)
 number of electron      12.0000000 magnetization      -0.0000010
 augmentation part       -0.0011570 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.70623854
  -Hartree energ DENC   =      -526.01595971
  -exchange      EXHF   =        26.68259040
  -V(xc)+E(xc)   XCENC  =       -66.84311796
  PAW double counting   =     82104.35866339   -82023.60323516
  entropy T*S    EENTRO =         0.00036717
  eigenvalues    EBANDS =       -34.17594656
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98096661 eV

  energy without entropy =      -10.98133378  energy(sigma->0) =      -10.98108900
  exchange ACFDT corr.  =        -0.00153566  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4103: real time      0.4115
    SETDIJ:  cpu time      0.7928: real time      0.7945
    TRIAL :  cpu time     40.3721: real time     40.5176
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     41.6511: real time     41.7998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9183382E-04  (-0.6902883E-04)
 number of electron      12.0000000 magnetization      -0.0000010
 augmentation part       -0.0011487 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.70623854
  -Hartree energ DENC   =      -526.05554525
  -exchange      EXHF   =        26.68272375
  -V(xc)+E(xc)   XCENC  =       -66.84308869
  PAW double counting   =     82118.95335967   -82038.19798214
  entropy T*S    EENTRO =         0.00036789
  eigenvalues    EBANDS =       -34.13656466
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98105844 eV

  energy without entropy =      -10.98142634  energy(sigma->0) =      -10.98118107
  exchange ACFDT corr.  =        -0.00153524  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4096: real time      0.4107
    SETDIJ:  cpu time      0.7925: real time      0.7942
    TRIAL :  cpu time     40.1980: real time     40.3434
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     41.4764: real time     41.6250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5774763E-04  (-0.4069087E-04)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0011410 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.70623854
  -Hartree energ DENC   =      -526.06034222
  -exchange      EXHF   =        26.68279997
  -V(xc)+E(xc)   XCENC  =       -66.84307188
  PAW double counting   =     82133.50366682   -82052.74829223
  entropy T*S    EENTRO =         0.00036864
  eigenvalues    EBANDS =       -34.13191625
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98111619 eV

  energy without entropy =      -10.98148483  energy(sigma->0) =      -10.98123907
  exchange ACFDT corr.  =        -0.00153423  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4092: real time      0.4103
    SETDIJ:  cpu time      0.7914: real time      0.7931
    TRIAL :  cpu time     40.2571: real time     40.4017
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.5335: real time     41.6814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3332691E-04  (-0.2192207E-04)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0011340 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.70623854
  -Hartree energ DENC   =      -526.04391369
  -exchange      EXHF   =        26.68280066
  -V(xc)+E(xc)   XCENC  =       -66.84307492
  PAW double counting   =     82148.08591766   -82067.33057217
  entropy T*S    EENTRO =         0.00036957
  eigenvalues    EBANDS =       -34.14834739
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98114952 eV

  energy without entropy =      -10.98151909  energy(sigma->0) =      -10.98127271
  exchange ACFDT corr.  =        -0.00153318  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4090: real time      0.4101
    SETDIJ:  cpu time      0.7954: real time      0.7971
    TRIAL :  cpu time     40.4299: real time     40.5759
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     41.7102: real time     41.8594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1793496E-04  (-0.1190171E-04)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0011281 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.70623854
  -Hartree energ DENC   =      -526.03070204
  -exchange      EXHF   =        26.68279256
  -V(xc)+E(xc)   XCENC  =       -66.84307682
  PAW double counting   =     82161.87933045   -82081.12400351
  entropy T*S    EENTRO =         0.00037069
  eigenvalues    EBANDS =       -34.16154936
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98116745 eV

  energy without entropy =      -10.98153814  energy(sigma->0) =      -10.98129102
  exchange ACFDT corr.  =        -0.00153212  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7929: real time      0.7946
    TRIAL :  cpu time     40.3479: real time     40.4958
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.2051: real time     40.3487
    CHARGE:  cpu time      0.0744: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     81.8311: real time     82.1261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9935945E-05  (-0.7246952E-05)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0011236 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.70623854
  -Hartree energ DENC   =      -526.03060442
  -exchange      EXHF   =        26.68283780
  -V(xc)+E(xc)   XCENC  =       -66.84306903
  PAW double counting   =     82174.05088167   -82093.29557971
  entropy T*S    EENTRO =         0.00037170
  eigenvalues    EBANDS =       -34.16165911
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98117739 eV

  energy without entropy =      -10.98154909  energy(sigma->0) =      -10.98130129
  exchange ACFDT corr.  =        -0.00153111  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9848


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2947       2 -70.2884       3 -70.2871       4 -70.2924
 
 
 
 E-fermi :   2.6402     XC(G=0):  -4.7566     alpha+bet : -8.1680

 Fermi energy:         2.6402092087

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3793      1.00000
      2      -9.9251      1.00000
      3      -7.9597      1.00000
      4      -5.0195      1.00000
      5      -1.7675      1.00000
      6       2.4479      1.02086
      7       4.5277     -0.00000
      8       6.5688     -0.00000
      9       6.7172     -0.00000
     10      10.7293      0.00000
     11      11.0034      0.00000
     12      15.5079      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9120      1.00000
      2      -9.4564      1.00000
      3      -7.4911      1.00000
      4      -4.5451      1.00000
      5      -1.3076      1.00000
      6       2.8662     -0.03385
      7       4.9167     -0.00000
      8       6.9462     -0.00000
      9       7.0859     -0.00000
     10      10.6473      0.00000
     11      11.1372      0.00000
     12      11.3680      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9120      1.00000
      2      -9.4564      1.00000
      3      -7.4911      1.00000
      4      -4.5451      1.00000
      5      -1.3076      1.00000
      6       2.8662     -0.03385
      7       4.9167     -0.00000
      8       6.9462     -0.00000
      9       7.0859     -0.00000
     10      10.6473      0.00000
     11      11.1372      0.00000
     12      11.3680      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9120      1.00000
      2      -9.4564      1.00000
      3      -7.4911      1.00000
      4      -4.5451      1.00000
      5      -1.3076      1.00000
      6       2.8662     -0.03385
      7       4.9167     -0.00000
      8       6.9462     -0.00000
      9       7.0859     -0.00000
     10      10.6473      0.00000
     11      11.1372      0.00000
     12      11.3680      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5086      1.00000
      2      -8.0478      1.00000
      3      -6.0826      1.00000
      4      -3.1237      1.00000
      5       0.0652      1.00000
      6       3.9723     -0.00000
      7       5.4232     -0.00000
      8       6.2205     -0.00000
      9       6.8333     -0.00000
     10       8.0988      0.00000
     11       8.2504      0.00000
     12       8.6622      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5086      1.00000
      2      -8.0478      1.00000
      3      -6.0826      1.00000
      4      -3.1237      1.00000
      5       0.0652      1.00000
      6       3.9723     -0.00000
      7       5.4232     -0.00000
      8       6.2205     -0.00000
      9       6.8333     -0.00000
     10       8.0988      0.00000
     11       8.2504      0.00000
     12       8.6622      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5086      1.00000
      2      -8.0478      1.00000
      3      -6.0826      1.00000
      4      -3.1237      1.00000
      5       0.0652      1.00000
      6       3.9723     -0.00000
      7       5.4232     -0.00000
      8       6.2205     -0.00000
      9       6.8333     -0.00000
     10       8.0988      0.00000
     11       8.2504      0.00000
     12       8.6622      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1609      1.00000
      2      -5.6913      1.00000
      3      -3.7338      1.00000
      4      -0.8632      1.00000
      5       0.3930      1.00000
      6       1.8798      1.00000
      7       2.6278      0.55215
      8       3.8477     -0.00000
      9       6.1513     -0.00000
     10       6.6751     -0.00000
     11       8.0624     -0.00000
     12       9.2295      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1609      1.00000
      2      -5.6913      1.00000
      3      -3.7338      1.00000
      4      -0.8632      1.00000
      5       0.3930      1.00000
      6       1.8798      1.00000
      7       2.6278      0.55216
      8       3.8477     -0.00000
      9       6.1513     -0.00000
     10       6.6751     -0.00000
     11       8.0624     -0.00000
     12       9.2292      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1609      1.00000
      2      -5.6913      1.00000
      3      -3.7338      1.00000
      4      -0.8632      1.00000
      5       0.3930      1.00000
      6       1.8798      1.00000
      7       2.6278      0.55215
      8       3.8477     -0.00000
      9       6.1513     -0.00000
     10       6.6751     -0.00000
     11       8.0624     -0.00000
     12       9.2292      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8787      1.00000
      2      -3.8325      1.00000
      3      -2.4650      1.00000
      4      -2.3731      1.00000
      5      -0.7680      1.00000
      6       0.0616      1.00000
      7       2.4607      1.01090
      8       2.9220     -0.03145
      9       5.3198     -0.00000
     10       5.8148     -0.00000
     11       8.6475      0.00000
     12       9.1545      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8787      1.00000
      2      -3.8325      1.00000
      3      -2.4650      1.00000
      4      -2.3731      1.00000
      5      -0.7680      1.00000
      6       0.0616      1.00000
      7       2.4607      1.01090
      8       2.9220     -0.03145
      9       5.3198     -0.00000
     10       5.8148     -0.00000
     11       8.6475      0.00000
     12       9.1551      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8787      1.00000
      2      -3.8325      1.00000
      3      -2.4650      1.00000
      4      -2.3731      1.00000
      5      -0.7680      1.00000
      6       0.0616      1.00000
      7       2.4607      1.01090
      8       2.9220     -0.03145
      9       5.3198     -0.00000
     10       5.8148     -0.00000
     11       8.6475      0.00000
     12       9.1561      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9769      1.00000
      2      -8.5178      1.00000
      3      -6.5525      1.00000
      4      -3.5968      1.00000
      5      -0.3886      1.00000
      6       3.6632     -0.00000
      7       5.6657     -0.00000
      8       7.5683     -0.00000
      9       7.6111     -0.00000
     10       8.6327      0.00000
     11       8.6729      0.00000
     12       9.5815      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9769      1.00000
      2      -8.5178      1.00000
      3      -6.5525      1.00000
      4      -3.5968      1.00000
      5      -0.3886      1.00000
      6       3.6632     -0.00000
      7       5.6657     -0.00000
      8       7.5683     -0.00000
      9       7.6111     -0.00000
     10       8.6327      0.00000
     11       8.6729      0.00000
     12       9.5815      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9769      1.00000
      2      -8.5178      1.00000
      3      -6.5525      1.00000
      4      -3.5968      1.00000
      5      -0.3886      1.00000
      6       3.6632     -0.00000
      7       5.6657     -0.00000
      8       7.5683     -0.00000
      9       7.6111     -0.00000
     10       8.6327      0.00000
     11       8.6728      0.00000
     12       9.5815      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1030      1.00000
      2      -6.6350      1.00000
      3      -4.6717      1.00000
      4      -1.7172      1.00000
      5       1.3644      1.00000
      6       3.1865     -0.00038
      7       4.5880     -0.00000
      8       5.4037     -0.00000
      9       6.3499     -0.00000
     10       6.6836     -0.00000
     11       7.4075     -0.00000
     12       8.0395     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1030      1.00000
      2      -6.6350      1.00000
      3      -4.6717      1.00000
      4      -1.7172      1.00000
      5       1.3644      1.00000
      6       3.1865     -0.00038
      7       4.5880     -0.00000
      8       5.4037     -0.00000
      9       6.3499     -0.00000
     10       6.6836     -0.00000
     11       7.4075     -0.00000
     12       8.0395     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1030      1.00000
      2      -6.6350      1.00000
      3      -4.6717      1.00000
      4      -1.7172      1.00000
      5       1.3644      1.00000
      6       3.1865     -0.00038
      7       4.5880     -0.00000
      8       5.4037     -0.00000
      9       6.3499     -0.00000
     10       6.6836     -0.00000
     11       7.4075     -0.00000
     12       8.0395     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1030      1.00000
      2      -6.6350      1.00000
      3      -4.6717      1.00000
      4      -1.7172      1.00000
      5       1.3644      1.00000
      6       3.1865     -0.00038
      7       4.5880     -0.00000
      8       5.4037     -0.00000
      9       6.3499     -0.00000
     10       6.6836     -0.00000
     11       7.4075     -0.00000
     12       8.0395     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1030      1.00000
      2      -6.6350      1.00000
      3      -4.6717      1.00000
      4      -1.7172      1.00000
      5       1.3644      1.00000
      6       3.1865     -0.00038
      7       4.5880     -0.00000
      8       5.4037     -0.00000
      9       6.3499     -0.00000
     10       6.6836     -0.00000
     11       7.4075     -0.00000
     12       8.0395     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1030      1.00000
      2      -6.6350      1.00000
      3      -4.6717      1.00000
      4      -1.7172      1.00000
      5       1.3644      1.00000
      6       3.1865     -0.00038
      7       4.5880     -0.00000
      8       5.4037     -0.00000
      9       6.3499     -0.00000
     10       6.6836     -0.00000
     11       7.4075     -0.00000
     12       8.0395     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2784      1.00000
      2      -3.8040      1.00000
      3      -1.8979      1.00000
      4      -1.5296      1.00000
      5      -0.1139      1.00000
      6       1.2827      1.00000
      7       2.1170      1.00068
      8       4.1795     -0.00000
      9       4.7684     -0.00000
     10       5.8602     -0.00000
     11       7.1017     -0.00000
     12       7.8090     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2784      1.00000
      2      -3.8040      1.00000
      3      -1.8979      1.00000
      4      -1.5296      1.00000
      5      -0.1139      1.00000
      6       1.2827      1.00000
      7       2.1170      1.00068
      8       4.1795     -0.00000
      9       4.7684     -0.00000
     10       5.8602     -0.00000
     11       7.1017     -0.00000
     12       7.8090     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2784      1.00000
      2      -3.8040      1.00000
      3      -1.8979      1.00000
      4      -1.5296      1.00000
      5      -0.1139      1.00000
      6       1.2827      1.00000
      7       2.1170      1.00068
      8       4.1795     -0.00000
      9       4.7684     -0.00000
     10       5.8602     -0.00000
     11       7.1017     -0.00000
     12       7.8090     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2784      1.00000
      2      -3.8040      1.00000
      3      -1.8979      1.00000
      4      -1.5296      1.00000
      5      -0.1139      1.00000
      6       1.2827      1.00000
      7       2.1170      1.00068
      8       4.1795     -0.00000
      9       4.7684     -0.00000
     10       5.8602     -0.00000
     11       7.1017     -0.00000
     12       7.8090     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2784      1.00000
      2      -3.8040      1.00000
      3      -1.8979      1.00000
      4      -1.5296      1.00000
      5      -0.1139      1.00000
      6       1.2827      1.00000
      7       2.1170      1.00068
      8       4.1795     -0.00000
      9       4.7684     -0.00000
     10       5.8602     -0.00000
     11       7.1017     -0.00000
     12       7.8090     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2784      1.00000
      2      -3.8040      1.00000
      3      -1.8979      1.00000
      4      -1.5296      1.00000
      5      -0.1139      1.00000
      6       1.2827      1.00000
      7       2.1170      1.00068
      8       4.1795     -0.00000
      9       4.7684     -0.00000
     10       5.8602     -0.00000
     11       7.1017     -0.00000
     12       7.8090     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7556      1.00000
      2      -4.2739      1.00000
      3      -2.3328      1.00000
      4       0.4276      1.00000
      5       1.5486      1.00000
      6       1.8617      1.00000
      7       3.1119     -0.00213
      8       3.3770     -0.00000
      9       4.0949     -0.00000
     10       4.8332     -0.00000
     11       5.6621     -0.00000
     12       7.4475     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7556      1.00000
      2      -4.2739      1.00000
      3      -2.3328      1.00000
      4       0.4276      1.00000
      5       1.5486      1.00000
      6       1.8617      1.00000
      7       3.1119     -0.00213
      8       3.3770     -0.00000
      9       4.0949     -0.00000
     10       4.8332     -0.00000
     11       5.6621     -0.00000
     12       7.4475     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7556      1.00000
      2      -4.2739      1.00000
      3      -2.3328      1.00000
      4       0.4276      1.00000
      5       1.5486      1.00000
      6       1.8617      1.00000
      7       3.1119     -0.00213
      8       3.3770     -0.00000
      9       4.0949     -0.00000
     10       4.8332     -0.00000
     11       5.6621     -0.00000
     12       7.4475     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4981      1.00000
      2      -2.4404      1.00000
      3      -1.0503      1.00000
      4      -0.9992      1.00000
      5       0.5448      1.00000
      6       1.1726      1.00000
      7       1.4099      1.00000
      8       2.4801      0.99000
      9       4.2275     -0.00000
     10       4.3411     -0.00000
     11       5.0824     -0.00000
     12       6.6809     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4981      1.00000
      2      -2.4404      1.00000
      3      -1.0503      1.00000
      4      -0.9992      1.00000
      5       0.5448      1.00000
      6       1.1726      1.00000
      7       1.4099      1.00000
      8       2.4801      0.99000
      9       4.2275     -0.00000
     10       4.3411     -0.00000
     11       5.0824     -0.00000
     12       6.6809     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4981      1.00000
      2      -2.4404      1.00000
      3      -1.0503      1.00000
      4      -0.9992      1.00000
      5       0.5448      1.00000
      6       1.1726      1.00000
      7       1.4099      1.00000
      8       2.4801      0.99000
      9       4.2275     -0.00000
     10       4.3411     -0.00000
     11       5.0824     -0.00000
     12       6.6809     -0.00000
 Fermi energy:         2.6402092087

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3793      1.00000
      2      -9.9251      1.00000
      3      -7.9597      1.00000
      4      -5.0195      1.00000
      5      -1.7675      1.00000
      6       2.4479      1.02086
      7       4.5277     -0.00000
      8       6.5688     -0.00000
      9       6.7172     -0.00000
     10      10.7293      0.00000
     11      11.0034      0.00000
     12      15.5453      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9120      1.00000
      2      -9.4564      1.00000
      3      -7.4911      1.00000
      4      -4.5451      1.00000
      5      -1.3076      1.00000
      6       2.8662     -0.03385
      7       4.9167     -0.00000
      8       6.9462     -0.00000
      9       7.0859     -0.00000
     10      10.6473      0.00000
     11      11.1372      0.00000
     12      11.3680      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9120      1.00000
      2      -9.4564      1.00000
      3      -7.4911      1.00000
      4      -4.5451      1.00000
      5      -1.3076      1.00000
      6       2.8662     -0.03385
      7       4.9167     -0.00000
      8       6.9462     -0.00000
      9       7.0859     -0.00000
     10      10.6473      0.00000
     11      11.1372      0.00000
     12      11.3680      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9120      1.00000
      2      -9.4564      1.00000
      3      -7.4911      1.00000
      4      -4.5451      1.00000
      5      -1.3076      1.00000
      6       2.8662     -0.03385
      7       4.9167     -0.00000
      8       6.9462     -0.00000
      9       7.0859     -0.00000
     10      10.6473      0.00000
     11      11.1372      0.00000
     12      11.3680      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5086      1.00000
      2      -8.0478      1.00000
      3      -6.0826      1.00000
      4      -3.1237      1.00000
      5       0.0652      1.00000
      6       3.9723     -0.00000
      7       5.4232     -0.00000
      8       6.2205     -0.00000
      9       6.8333     -0.00000
     10       8.0988      0.00000
     11       8.2504      0.00000
     12       8.6622      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5086      1.00000
      2      -8.0478      1.00000
      3      -6.0826      1.00000
      4      -3.1237      1.00000
      5       0.0652      1.00000
      6       3.9723     -0.00000
      7       5.4232     -0.00000
      8       6.2205     -0.00000
      9       6.8333     -0.00000
     10       8.0988      0.00000
     11       8.2504      0.00000
     12       8.6622      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5086      1.00000
      2      -8.0478      1.00000
      3      -6.0826      1.00000
      4      -3.1237      1.00000
      5       0.0652      1.00000
      6       3.9723     -0.00000
      7       5.4232     -0.00000
      8       6.2205     -0.00000
      9       6.8333     -0.00000
     10       8.0988      0.00000
     11       8.2504      0.00000
     12       8.6622      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1609      1.00000
      2      -5.6913      1.00000
      3      -3.7338      1.00000
      4      -0.8632      1.00000
      5       0.3930      1.00000
      6       1.8798      1.00000
      7       2.6278      0.55216
      8       3.8477     -0.00000
      9       6.1513     -0.00000
     10       6.6751     -0.00000
     11       8.0624     -0.00000
     12       9.2291      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1609      1.00000
      2      -5.6913      1.00000
      3      -3.7338      1.00000
      4      -0.8632      1.00000
      5       0.3930      1.00000
      6       1.8798      1.00000
      7       2.6278      0.55216
      8       3.8477     -0.00000
      9       6.1513     -0.00000
     10       6.6751     -0.00000
     11       8.0624     -0.00000
     12       9.2292      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1609      1.00000
      2      -5.6913      1.00000
      3      -3.7338      1.00000
      4      -0.8632      1.00000
      5       0.3930      1.00000
      6       1.8798      1.00000
      7       2.6278      0.55216
      8       3.8477     -0.00000
      9       6.1513     -0.00000
     10       6.6751     -0.00000
     11       8.0624     -0.00000
     12       9.2291      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8787      1.00000
      2      -3.8325      1.00000
      3      -2.4650      1.00000
      4      -2.3731      1.00000
      5      -0.7680      1.00000
      6       0.0616      1.00000
      7       2.4607      1.01090
      8       2.9220     -0.03145
      9       5.3198     -0.00000
     10       5.8148     -0.00000
     11       8.6475      0.00000
     12       9.1552      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8787      1.00000
      2      -3.8325      1.00000
      3      -2.4650      1.00000
      4      -2.3731      1.00000
      5      -0.7680      1.00000
      6       0.0616      1.00000
      7       2.4607      1.01090
      8       2.9220     -0.03145
      9       5.3198     -0.00000
     10       5.8148     -0.00000
     11       8.6475      0.00000
     12       9.1551      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8787      1.00000
      2      -3.8325      1.00000
      3      -2.4650      1.00000
      4      -2.3731      1.00000
      5      -0.7680      1.00000
      6       0.0616      1.00000
      7       2.4607      1.01090
      8       2.9220     -0.03145
      9       5.3198     -0.00000
     10       5.8148     -0.00000
     11       8.6475      0.00000
     12       9.1551      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9769      1.00000
      2      -8.5178      1.00000
      3      -6.5525      1.00000
      4      -3.5968      1.00000
      5      -0.3886      1.00000
      6       3.6632     -0.00000
      7       5.6657     -0.00000
      8       7.5683     -0.00000
      9       7.6111     -0.00000
     10       8.6327      0.00000
     11       8.6728      0.00000
     12       9.5815      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9769      1.00000
      2      -8.5178      1.00000
      3      -6.5525      1.00000
      4      -3.5968      1.00000
      5      -0.3886      1.00000
      6       3.6632     -0.00000
      7       5.6657     -0.00000
      8       7.5683     -0.00000
      9       7.6111     -0.00000
     10       8.6327      0.00000
     11       8.6728      0.00000
     12       9.5815      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9769      1.00000
      2      -8.5178      1.00000
      3      -6.5525      1.00000
      4      -3.5968      1.00000
      5      -0.3886      1.00000
      6       3.6632     -0.00000
      7       5.6657     -0.00000
      8       7.5683     -0.00000
      9       7.6111     -0.00000
     10       8.6327      0.00000
     11       8.6729      0.00000
     12       9.5815      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1030      1.00000
      2      -6.6350      1.00000
      3      -4.6717      1.00000
      4      -1.7172      1.00000
      5       1.3644      1.00000
      6       3.1865     -0.00038
      7       4.5880     -0.00000
      8       5.4037     -0.00000
      9       6.3499     -0.00000
     10       6.6836     -0.00000
     11       7.4075     -0.00000
     12       8.0395     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1030      1.00000
      2      -6.6350      1.00000
      3      -4.6717      1.00000
      4      -1.7172      1.00000
      5       1.3644      1.00000
      6       3.1865     -0.00038
      7       4.5880     -0.00000
      8       5.4037     -0.00000
      9       6.3499     -0.00000
     10       6.6836     -0.00000
     11       7.4075     -0.00000
     12       8.0395     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1030      1.00000
      2      -6.6350      1.00000
      3      -4.6717      1.00000
      4      -1.7172      1.00000
      5       1.3644      1.00000
      6       3.1865     -0.00038
      7       4.5880     -0.00000
      8       5.4037     -0.00000
      9       6.3499     -0.00000
     10       6.6836     -0.00000
     11       7.4075     -0.00000
     12       8.0395     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1030      1.00000
      2      -6.6350      1.00000
      3      -4.6717      1.00000
      4      -1.7172      1.00000
      5       1.3644      1.00000
      6       3.1865     -0.00038
      7       4.5880     -0.00000
      8       5.4037     -0.00000
      9       6.3499     -0.00000
     10       6.6836     -0.00000
     11       7.4075     -0.00000
     12       8.0395     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1030      1.00000
      2      -6.6350      1.00000
      3      -4.6717      1.00000
      4      -1.7172      1.00000
      5       1.3644      1.00000
      6       3.1865     -0.00038
      7       4.5880     -0.00000
      8       5.4037     -0.00000
      9       6.3499     -0.00000
     10       6.6836     -0.00000
     11       7.4075     -0.00000
     12       8.0395     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1030      1.00000
      2      -6.6350      1.00000
      3      -4.6717      1.00000
      4      -1.7172      1.00000
      5       1.3644      1.00000
      6       3.1865     -0.00038
      7       4.5880     -0.00000
      8       5.4037     -0.00000
      9       6.3499     -0.00000
     10       6.6836     -0.00000
     11       7.4075     -0.00000
     12       8.0395     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2784      1.00000
      2      -3.8040      1.00000
      3      -1.8979      1.00000
      4      -1.5296      1.00000
      5      -0.1139      1.00000
      6       1.2827      1.00000
      7       2.1170      1.00068
      8       4.1795     -0.00000
      9       4.7684     -0.00000
     10       5.8602     -0.00000
     11       7.1017     -0.00000
     12       7.8090     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2784      1.00000
      2      -3.8040      1.00000
      3      -1.8979      1.00000
      4      -1.5296      1.00000
      5      -0.1139      1.00000
      6       1.2827      1.00000
      7       2.1170      1.00068
      8       4.1795     -0.00000
      9       4.7684     -0.00000
     10       5.8602     -0.00000
     11       7.1017     -0.00000
     12       7.8090     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2784      1.00000
      2      -3.8040      1.00000
      3      -1.8979      1.00000
      4      -1.5296      1.00000
      5      -0.1139      1.00000
      6       1.2827      1.00000
      7       2.1170      1.00068
      8       4.1795     -0.00000
      9       4.7684     -0.00000
     10       5.8602     -0.00000
     11       7.1017     -0.00000
     12       7.8090     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2784      1.00000
      2      -3.8040      1.00000
      3      -1.8979      1.00000
      4      -1.5296      1.00000
      5      -0.1139      1.00000
      6       1.2827      1.00000
      7       2.1170      1.00068
      8       4.1795     -0.00000
      9       4.7684     -0.00000
     10       5.8602     -0.00000
     11       7.1017     -0.00000
     12       7.8090     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2784      1.00000
      2      -3.8040      1.00000
      3      -1.8979      1.00000
      4      -1.5296      1.00000
      5      -0.1139      1.00000
      6       1.2827      1.00000
      7       2.1170      1.00068
      8       4.1795     -0.00000
      9       4.7684     -0.00000
     10       5.8602     -0.00000
     11       7.1017     -0.00000
     12       7.8090     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2784      1.00000
      2      -3.8040      1.00000
      3      -1.8979      1.00000
      4      -1.5296      1.00000
      5      -0.1139      1.00000
      6       1.2827      1.00000
      7       2.1170      1.00068
      8       4.1795     -0.00000
      9       4.7684     -0.00000
     10       5.8602     -0.00000
     11       7.1017     -0.00000
     12       7.8090     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7556      1.00000
      2      -4.2739      1.00000
      3      -2.3328      1.00000
      4       0.4276      1.00000
      5       1.5486      1.00000
      6       1.8617      1.00000
      7       3.1119     -0.00213
      8       3.3770     -0.00000
      9       4.0949     -0.00000
     10       4.8332     -0.00000
     11       5.6621     -0.00000
     12       7.4475     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7556      1.00000
      2      -4.2739      1.00000
      3      -2.3328      1.00000
      4       0.4276      1.00000
      5       1.5486      1.00000
      6       1.8617      1.00000
      7       3.1119     -0.00213
      8       3.3770     -0.00000
      9       4.0949     -0.00000
     10       4.8332     -0.00000
     11       5.6621     -0.00000
     12       7.4475     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7556      1.00000
      2      -4.2739      1.00000
      3      -2.3328      1.00000
      4       0.4276      1.00000
      5       1.5486      1.00000
      6       1.8617      1.00000
      7       3.1119     -0.00213
      8       3.3770     -0.00000
      9       4.0949     -0.00000
     10       4.8332     -0.00000
     11       5.6621     -0.00000
     12       7.4475     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4981      1.00000
      2      -2.4404      1.00000
      3      -1.0503      1.00000
      4      -0.9992      1.00000
      5       0.5448      1.00000
      6       1.1726      1.00000
      7       1.4099      1.00000
      8       2.4801      0.99000
      9       4.2275     -0.00000
     10       4.3411     -0.00000
     11       5.0824     -0.00000
     12       6.6809     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4981      1.00000
      2      -2.4404      1.00000
      3      -1.0503      1.00000
      4      -0.9992      1.00000
      5       0.5448      1.00000
      6       1.1726      1.00000
      7       1.4099      1.00000
      8       2.4801      0.99000
      9       4.2275     -0.00000
     10       4.3411     -0.00000
     11       5.0824     -0.00000
     12       6.6809     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4981      1.00000
      2      -2.4404      1.00000
      3      -1.0503      1.00000
      4      -0.9992      1.00000
      5       0.5448      1.00000
      6       1.1726      1.00000
      7       1.4099      1.00000
      8       2.4801      0.99000
      9       4.2275     -0.00000
     10       4.3411     -0.00000
     11       5.0824     -0.00000
     12       6.6809     -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
  8.081  13.795   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.795  23.544   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.081  13.795   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.795  23.544   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
118.193 -63.117   0.000  -0.450   0.000  -0.000   0.033  -0.000
-63.117  33.706  -0.000   0.230  -0.000   0.000  -0.016   0.000
  0.000  -0.000   2.112   0.000  -0.000  -0.328  -0.000   0.000
 -0.450   0.230   0.000   1.625   0.000  -0.000  -0.250  -0.000
  0.000  -0.000  -0.000   0.000   2.112   0.000  -0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
  0.033  -0.016  -0.000  -0.250  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.4187: real time     29.5210
    FORNL :  cpu time      0.1786: real time      0.1798
    FORCOR:  cpu time      1.1983: real time      1.2012
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.190E-06 0.196E-06 0.158E+03   0.423E-13 0.231E-13 -.157E+03   -.404E-06 -.337E-06 -.805E+00
   0.169E-06 0.496E-06 0.550E+02   -.156E-12 -.909E-13 -.542E+02   -.224E-06 -.577E-06 -.763E+00
   -.178E-07 -.410E-07 -.550E+02   0.162E-12 0.944E-13 0.542E+02   0.435E-07 0.596E-07 0.773E+00
   0.440E-07 0.116E-06 -.158E+03   -.450E-13 -.273E-13 0.157E+03   0.100E-06 -.441E-07 0.818E+00
 -----------------------------------------------------------------------------------------------
   0.158E-05 0.149E-05 -.985E-02   0.416E-14 -.674E-15 0.000E+00   -.484E-06 -.898E-06 0.231E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.025999
      1.42873      0.82488      2.34438         0.000000      0.000000      0.007369
      2.85746      1.64976      4.58396         0.000001      0.000000     -0.006011
      0.00000      0.00000      6.92785        -0.000000     -0.000000     -0.027357
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.014684


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98117739 eV

  energy  without entropy=      -10.98154909  energy(sigma->0) =      -10.98130129
 
 d Force = 0.6087646E-03[ 0.340E-03, 0.878E-03]  d Energy = 0.6642466E-03-0.555E-04
 d Force =-0.2093586E+01[-0.210E+01,-0.209E+01]  d Ewald  =-0.2093587E+01 0.102E-05


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


    POTLOK:  cpu time      1.2000: real time      1.2029


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.405E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  12.1769
 eigenvalue spectrum of G is 12.1769


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


    WAVPRE:  cpu time      0.0036: real time      0.0763
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0168: real time      0.0169
    POTLOK:  cpu time      1.1993: real time      1.2022
    EDDIAG:  cpu time     40.3686: real time     40.5155
    CHARGE:  cpu time      0.0739: real time      0.0743
 writing wavefunctions
     LOOP+:  cpu time    655.5331: real time    658.2001


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


    POTLOK:  cpu time      0.4097: real time      0.4109
    SETDIJ:  cpu time      0.7956: real time      0.7973
    TRIAL :  cpu time     40.3595: real time     40.5050
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.6429: real time     41.8698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1467610E-03  (-0.7832991E-04)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0011315 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.61339957
  -Hartree energ DENC   =      -526.01451297
  -exchange      EXHF   =        26.68251747
  -V(xc)+E(xc)   XCENC  =       -66.84317430
  PAW double counting   =     82181.17701061   -82100.42166244
  entropy T*S    EENTRO =         0.00034788
  eigenvalues    EBANDS =       -34.08438474
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98102069 eV

  energy without entropy =      -10.98136857  energy(sigma->0) =      -10.98113665
  exchange ACFDT corr.  =        -0.00153884  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4106
    SETDIJ:  cpu time      0.7905: real time      0.7922
    TRIAL :  cpu time     40.3548: real time     40.5009
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     41.6309: real time     41.7802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5303868E-04  (-0.4979638E-04)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0011294 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.61339957
  -Hartree energ DENC   =      -525.96749929
  -exchange      EXHF   =        26.68218691
  -V(xc)+E(xc)   XCENC  =       -66.84328869
  PAW double counting   =     82183.89224693   -82103.13687341
  entropy T*S    EENTRO =         0.00034336
  eigenvalues    EBANDS =       -34.13102678
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98107373 eV

  energy without entropy =      -10.98141709  energy(sigma->0) =      -10.98118818
  exchange ACFDT corr.  =        -0.00154138  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7918: real time      0.7935
    TRIAL :  cpu time     40.3871: real time     40.5329
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     41.6641: real time     41.8131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3967535E-04  (-0.3881449E-04)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0011287 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.61339957
  -Hartree energ DENC   =      -525.93148423
  -exchange      EXHF   =        26.68190135
  -V(xc)+E(xc)   XCENC  =       -66.84338812
  PAW double counting   =     82187.68781677   -82106.93244548
  entropy T*S    EENTRO =         0.00034196
  eigenvalues    EBANDS =       -34.16668977
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98111340 eV

  energy without entropy =      -10.98145537  energy(sigma->0) =      -10.98122739
  exchange ACFDT corr.  =        -0.00154364  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4106
    SETDIJ:  cpu time      0.7916: real time      0.7932
    TRIAL :  cpu time     40.3724: real time     40.5180
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.6495: real time     41.7982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2727068E-04  (-0.1583218E-04)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0011289 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.61339957
  -Hartree energ DENC   =      -525.92789397
  -exchange      EXHF   =        26.68182739
  -V(xc)+E(xc)   XCENC  =       -66.84341880
  PAW double counting   =     82191.49909281   -82110.74372996
  entropy T*S    EENTRO =         0.00034300
  eigenvalues    EBANDS =       -34.17019283
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98114068 eV

  energy without entropy =      -10.98148368  energy(sigma->0) =      -10.98125501
  exchange ACFDT corr.  =        -0.00154433  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4096: real time      0.4109
    SETDIJ:  cpu time      0.7925: real time      0.7943
    TRIAL :  cpu time     40.4944: real time     40.6415
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     41.7727: real time     41.9233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1163163E-04  (-0.9425653E-05)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0011290 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.61339957
  -Hartree energ DENC   =      -525.94158474
  -exchange      EXHF   =        26.68189838
  -V(xc)+E(xc)   XCENC  =       -66.84339935
  PAW double counting   =     82194.83354951   -82114.07819761
  entropy T*S    EENTRO =         0.00034472
  eigenvalues    EBANDS =       -34.15659421
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98115231 eV

  energy without entropy =      -10.98149703  energy(sigma->0) =      -10.98126722
  exchange ACFDT corr.  =        -0.00154378  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7907: real time      0.7924
    TRIAL :  cpu time     40.3736: real time     40.5195
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.0818: real time     40.2258
    CHARGE:  cpu time      0.0740: real time      0.0744
    --------------------------------------------
      LOOP:  cpu time     81.7308: real time     82.0239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6359080E-05  (-0.3458950E-05)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0011285 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.61339957
  -Hartree energ DENC   =      -525.95279777
  -exchange      EXHF   =        26.68204101
  -V(xc)+E(xc)   XCENC  =       -66.84337022
  PAW double counting   =     82198.17615435   -82117.42083269
  entropy T*S    EENTRO =         0.00034599
  eigenvalues    EBANDS =       -34.14548103
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98115867 eV

  energy without entropy =      -10.98150465  energy(sigma->0) =      -10.98127400
  exchange ACFDT corr.  =        -0.00154285  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9922


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2957       2 -70.2853       3 -70.2836       4 -70.2938
 
 
 
 E-fermi :   2.6409     XC(G=0):  -4.7570     alpha+bet : -8.1680

 Fermi energy:         2.6409205399

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3766      1.00000
      2      -9.9233      1.00000
      3      -7.9594      1.00000
      4      -5.0194      1.00000
      5      -1.7671      1.00000
      6       2.4475      1.02133
      7       4.5260     -0.00000
      8       6.5681     -0.00000
      9       6.7152     -0.00000
     10      10.7279      0.00000
     11      11.0028      0.00000
     12      15.5104      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9093      1.00000
      2      -9.4547      1.00000
      3      -7.4908      1.00000
      4      -4.5450      1.00000
      5      -1.3072      1.00000
      6       2.8658     -0.03371
      7       4.9150     -0.00000
      8       6.9456     -0.00000
      9       7.0840     -0.00000
     10      10.6488      0.00000
     11      11.1361      0.00000
     12      11.3686      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9093      1.00000
      2      -9.4547      1.00000
      3      -7.4908      1.00000
      4      -4.5450      1.00000
      5      -1.3072      1.00000
      6       2.8658     -0.03371
      7       4.9150     -0.00000
      8       6.9456     -0.00000
      9       7.0840     -0.00000
     10      10.6488      0.00000
     11      11.1361      0.00000
     12      11.3686      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9093      1.00000
      2      -9.4547      1.00000
      3      -7.4908      1.00000
      4      -4.5450      1.00000
      5      -1.3072      1.00000
      6       2.8658     -0.03371
      7       4.9150     -0.00000
      8       6.9456     -0.00000
      9       7.0840     -0.00000
     10      10.6488      0.00000
     11      11.1361      0.00000
     12      11.3686      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5059      1.00000
      2      -8.0461      1.00000
      3      -6.0824      1.00000
      4      -3.1236      1.00000
      5       0.0655      1.00000
      6       3.9723     -0.00000
      7       5.4248     -0.00000
      8       6.2193     -0.00000
      9       6.8350     -0.00000
     10       8.0977     -0.00000
     11       8.2497      0.00000
     12       8.6618      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5059      1.00000
      2      -8.0461      1.00000
      3      -6.0824      1.00000
      4      -3.1236      1.00000
      5       0.0655      1.00000
      6       3.9723     -0.00000
      7       5.4248     -0.00000
      8       6.2193     -0.00000
      9       6.8350     -0.00000
     10       8.0977     -0.00000
     11       8.2497      0.00000
     12       8.6618      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5059      1.00000
      2      -8.0461      1.00000
      3      -6.0824      1.00000
      4      -3.1236      1.00000
      5       0.0655      1.00000
      6       3.9723     -0.00000
      7       5.4248     -0.00000
      8       6.2193     -0.00000
      9       6.8350     -0.00000
     10       8.0977     -0.00000
     11       8.2497      0.00000
     12       8.6618      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1581      1.00000
      2      -5.6895      1.00000
      3      -3.7336      1.00000
      4      -0.8628      1.00000
      5       0.3954      1.00000
      6       1.8811      1.00000
      7       2.6284      0.55266
      8       3.8480     -0.00000
      9       6.1512     -0.00000
     10       6.6752     -0.00000
     11       8.0608     -0.00000
     12       9.2295      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1581      1.00000
      2      -5.6895      1.00000
      3      -3.7336      1.00000
      4      -0.8628      1.00000
      5       0.3954      1.00000
      6       1.8811      1.00000
      7       2.6284      0.55266
      8       3.8480     -0.00000
      9       6.1512     -0.00000
     10       6.6752     -0.00000
     11       8.0608     -0.00000
     12       9.2293      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1581      1.00000
      2      -5.6895      1.00000
      3      -3.7336      1.00000
      4      -0.8628      1.00000
      5       0.3954      1.00000
      6       1.8811      1.00000
      7       2.6284      0.55266
      8       3.8480     -0.00000
      9       6.1512     -0.00000
     10       6.6752     -0.00000
     11       8.0608     -0.00000
     12       9.2293      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8758      1.00000
      2      -3.8298      1.00000
      3      -2.4627      1.00000
      4      -2.3716      1.00000
      5      -0.7676      1.00000
      6       0.0617      1.00000
      7       2.4605      1.01164
      8       2.9224     -0.03151
      9       5.3202     -0.00000
     10       5.8151     -0.00000
     11       8.6470      0.00000
     12       9.1549      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8758      1.00000
      2      -3.8298      1.00000
      3      -2.4627      1.00000
      4      -2.3716      1.00000
      5      -0.7676      1.00000
      6       0.0617      1.00000
      7       2.4605      1.01164
      8       2.9224     -0.03151
      9       5.3202     -0.00000
     10       5.8151     -0.00000
     11       8.6470      0.00000
     12       9.1554      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8758      1.00000
      2      -3.8298      1.00000
      3      -2.4627      1.00000
      4      -2.3716      1.00000
      5      -0.7676      1.00000
      6       0.0617      1.00000
      7       2.4605      1.01164
      8       2.9224     -0.03151
      9       5.3202     -0.00000
     10       5.8151     -0.00000
     11       8.6470      0.00000
     12       9.1561      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9741      1.00000
      2      -8.5161      1.00000
      3      -6.5523      1.00000
      4      -3.5967      1.00000
      5      -0.3882      1.00000
      6       3.6630     -0.00000
      7       5.6642     -0.00000
      8       7.5681     -0.00000
      9       7.6104     -0.00000
     10       8.6347      0.00000
     11       8.6743      0.00000
     12       9.5828      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9741      1.00000
      2      -8.5161      1.00000
      3      -6.5523      1.00000
      4      -3.5967      1.00000
      5      -0.3882      1.00000
      6       3.6630     -0.00000
      7       5.6642     -0.00000
      8       7.5681     -0.00000
      9       7.6104     -0.00000
     10       8.6347      0.00000
     11       8.6743      0.00000
     12       9.5828      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9741      1.00000
      2      -8.5161      1.00000
      3      -6.5523      1.00000
      4      -3.5967      1.00000
      5      -0.3882      1.00000
      6       3.6630     -0.00000
      7       5.6642     -0.00000
      8       7.5681     -0.00000
      9       7.6104     -0.00000
     10       8.6347      0.00000
     11       8.6743      0.00000
     12       9.5828      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1003      1.00000
      2      -6.6332      1.00000
      3      -4.6714      1.00000
      4      -1.7170      1.00000
      5       1.3650      1.00000
      6       3.1889     -0.00038
      7       4.5896     -0.00000
      8       5.4041     -0.00000
      9       6.3503     -0.00000
     10       6.6853     -0.00000
     11       7.4064     -0.00000
     12       8.0410     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1003      1.00000
      2      -6.6332      1.00000
      3      -4.6714      1.00000
      4      -1.7170      1.00000
      5       1.3650      1.00000
      6       3.1889     -0.00038
      7       4.5896     -0.00000
      8       5.4041     -0.00000
      9       6.3503     -0.00000
     10       6.6853     -0.00000
     11       7.4064     -0.00000
     12       8.0410     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1003      1.00000
      2      -6.6332      1.00000
      3      -4.6714      1.00000
      4      -1.7170      1.00000
      5       1.3650      1.00000
      6       3.1889     -0.00038
      7       4.5896     -0.00000
      8       5.4041     -0.00000
      9       6.3503     -0.00000
     10       6.6853     -0.00000
     11       7.4064     -0.00000
     12       8.0410     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1003      1.00000
      2      -6.6332      1.00000
      3      -4.6714      1.00000
      4      -1.7170      1.00000
      5       1.3650      1.00000
      6       3.1889     -0.00038
      7       4.5896     -0.00000
      8       5.4041     -0.00000
      9       6.3503     -0.00000
     10       6.6853     -0.00000
     11       7.4064     -0.00000
     12       8.0410     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1003      1.00000
      2      -6.6332      1.00000
      3      -4.6714      1.00000
      4      -1.7170      1.00000
      5       1.3650      1.00000
      6       3.1889     -0.00038
      7       4.5896     -0.00000
      8       5.4041     -0.00000
      9       6.3503     -0.00000
     10       6.6853     -0.00000
     11       7.4064     -0.00000
     12       8.0410     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1003      1.00000
      2      -6.6332      1.00000
      3      -4.6714      1.00000
      4      -1.7170      1.00000
      5       1.3650      1.00000
      6       3.1889     -0.00038
      7       4.5896     -0.00000
      8       5.4041     -0.00000
      9       6.3503     -0.00000
     10       6.6853     -0.00000
     11       7.4064     -0.00000
     12       8.0410     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2756      1.00000
      2      -3.8021      1.00000
      3      -1.8975      1.00000
      4      -1.5269      1.00000
      5      -0.1123      1.00000
      6       1.2828      1.00000
      7       2.1173      1.00067
      8       4.1799     -0.00000
      9       4.7691     -0.00000
     10       5.8622     -0.00000
     11       7.1026     -0.00000
     12       7.8096     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2756      1.00000
      2      -3.8021      1.00000
      3      -1.8975      1.00000
      4      -1.5269      1.00000
      5      -0.1123      1.00000
      6       1.2828      1.00000
      7       2.1173      1.00067
      8       4.1799     -0.00000
      9       4.7691     -0.00000
     10       5.8622     -0.00000
     11       7.1026     -0.00000
     12       7.8096     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2756      1.00000
      2      -3.8021      1.00000
      3      -1.8975      1.00000
      4      -1.5269      1.00000
      5      -0.1123      1.00000
      6       1.2828      1.00000
      7       2.1173      1.00067
      8       4.1799     -0.00000
      9       4.7691     -0.00000
     10       5.8622     -0.00000
     11       7.1026     -0.00000
     12       7.8096     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2756      1.00000
      2      -3.8021      1.00000
      3      -1.8975      1.00000
      4      -1.5269      1.00000
      5      -0.1123      1.00000
      6       1.2828      1.00000
      7       2.1173      1.00067
      8       4.1799     -0.00000
      9       4.7691     -0.00000
     10       5.8622     -0.00000
     11       7.1026     -0.00000
     12       7.8096     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2756      1.00000
      2      -3.8021      1.00000
      3      -1.8975      1.00000
      4      -1.5269      1.00000
      5      -0.1123      1.00000
      6       1.2828      1.00000
      7       2.1173      1.00067
      8       4.1799     -0.00000
      9       4.7691     -0.00000
     10       5.8622     -0.00000
     11       7.1026     -0.00000
     12       7.8096     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2756      1.00000
      2      -3.8021      1.00000
      3      -1.8975      1.00000
      4      -1.5269      1.00000
      5      -0.1123      1.00000
      6       1.2828      1.00000
      7       2.1173      1.00067
      8       4.1799     -0.00000
      9       4.7691     -0.00000
     10       5.8622     -0.00000
     11       7.1026     -0.00000
     12       7.8096     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7528      1.00000
      2      -4.2721      1.00000
      3      -2.3325      1.00000
      4       0.4283      1.00000
      5       1.5514      1.00000
      6       1.8641      1.00000
      7       3.1131     -0.00209
      8       3.3788     -0.00000
      9       4.0955     -0.00000
     10       4.8336     -0.00000
     11       5.6621     -0.00000
     12       7.4474     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7528      1.00000
      2      -4.2721      1.00000
      3      -2.3325      1.00000
      4       0.4283      1.00000
      5       1.5514      1.00000
      6       1.8641      1.00000
      7       3.1131     -0.00209
      8       3.3788     -0.00000
      9       4.0955     -0.00000
     10       4.8336     -0.00000
     11       5.6621     -0.00000
     12       7.4474     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7528      1.00000
      2      -4.2721      1.00000
      3      -2.3325      1.00000
      4       0.4283      1.00000
      5       1.5514      1.00000
      6       1.8641      1.00000
      7       3.1131     -0.00209
      8       3.3788     -0.00000
      9       4.0955     -0.00000
     10       4.8336     -0.00000
     11       5.6621     -0.00000
     12       7.4474     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4952      1.00000
      2      -2.4377      1.00000
      3      -1.0480      1.00000
      4      -0.9976      1.00000
      5       0.5454      1.00000
      6       1.1754      1.00000
      7       1.4100      1.00000
      8       2.4815      0.98892
      9       4.2276     -0.00000
     10       4.3411     -0.00000
     11       5.0828     -0.00000
     12       6.6811     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4952      1.00000
      2      -2.4377      1.00000
      3      -1.0480      1.00000
      4      -0.9976      1.00000
      5       0.5454      1.00000
      6       1.1754      1.00000
      7       1.4100      1.00000
      8       2.4815      0.98892
      9       4.2276     -0.00000
     10       4.3411     -0.00000
     11       5.0828     -0.00000
     12       6.6811     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4952      1.00000
      2      -2.4377      1.00000
      3      -1.0480      1.00000
      4      -0.9976      1.00000
      5       0.5454      1.00000
      6       1.1754      1.00000
      7       1.4100      1.00000
      8       2.4815      0.98892
      9       4.2276     -0.00000
     10       4.3411     -0.00000
     11       5.0828     -0.00000
     12       6.6811     -0.00000
 Fermi energy:         2.6409205399

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3766      1.00000
      2      -9.9233      1.00000
      3      -7.9594      1.00000
      4      -5.0194      1.00000
      5      -1.7671      1.00000
      6       2.4475      1.02133
      7       4.5260     -0.00000
      8       6.5681     -0.00000
      9       6.7152     -0.00000
     10      10.7279      0.00000
     11      11.0028      0.00000
     12      15.5472      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9093      1.00000
      2      -9.4547      1.00000
      3      -7.4908      1.00000
      4      -4.5450      1.00000
      5      -1.3072      1.00000
      6       2.8658     -0.03371
      7       4.9150     -0.00000
      8       6.9456     -0.00000
      9       7.0840     -0.00000
     10      10.6488      0.00000
     11      11.1361      0.00000
     12      11.3686      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9093      1.00000
      2      -9.4547      1.00000
      3      -7.4908      1.00000
      4      -4.5450      1.00000
      5      -1.3072      1.00000
      6       2.8658     -0.03371
      7       4.9150     -0.00000
      8       6.9456     -0.00000
      9       7.0840     -0.00000
     10      10.6488      0.00000
     11      11.1361      0.00000
     12      11.3686      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9093      1.00000
      2      -9.4547      1.00000
      3      -7.4908      1.00000
      4      -4.5450      1.00000
      5      -1.3072      1.00000
      6       2.8658     -0.03371
      7       4.9150     -0.00000
      8       6.9456     -0.00000
      9       7.0840     -0.00000
     10      10.6488      0.00000
     11      11.1361      0.00000
     12      11.3686      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5059      1.00000
      2      -8.0461      1.00000
      3      -6.0824      1.00000
      4      -3.1236      1.00000
      5       0.0655      1.00000
      6       3.9723     -0.00000
      7       5.4248     -0.00000
      8       6.2193     -0.00000
      9       6.8350     -0.00000
     10       8.0977     -0.00000
     11       8.2497      0.00000
     12       8.6618      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5059      1.00000
      2      -8.0461      1.00000
      3      -6.0824      1.00000
      4      -3.1236      1.00000
      5       0.0655      1.00000
      6       3.9723     -0.00000
      7       5.4248     -0.00000
      8       6.2193     -0.00000
      9       6.8350     -0.00000
     10       8.0977     -0.00000
     11       8.2497      0.00000
     12       8.6618      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5059      1.00000
      2      -8.0461      1.00000
      3      -6.0824      1.00000
      4      -3.1236      1.00000
      5       0.0655      1.00000
      6       3.9723     -0.00000
      7       5.4248     -0.00000
      8       6.2193     -0.00000
      9       6.8350     -0.00000
     10       8.0977     -0.00000
     11       8.2497      0.00000
     12       8.6618      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1581      1.00000
      2      -5.6895      1.00000
      3      -3.7336      1.00000
      4      -0.8628      1.00000
      5       0.3954      1.00000
      6       1.8811      1.00000
      7       2.6284      0.55267
      8       3.8480     -0.00000
      9       6.1512     -0.00000
     10       6.6752     -0.00000
     11       8.0608     -0.00000
     12       9.2292      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1581      1.00000
      2      -5.6895      1.00000
      3      -3.7336      1.00000
      4      -0.8628      1.00000
      5       0.3954      1.00000
      6       1.8811      1.00000
      7       2.6284      0.55267
      8       3.8480     -0.00000
      9       6.1512     -0.00000
     10       6.6752     -0.00000
     11       8.0608     -0.00000
     12       9.2293      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1581      1.00000
      2      -5.6895      1.00000
      3      -3.7336      1.00000
      4      -0.8628      1.00000
      5       0.3954      1.00000
      6       1.8811      1.00000
      7       2.6284      0.55267
      8       3.8480     -0.00000
      9       6.1512     -0.00000
     10       6.6752     -0.00000
     11       8.0608     -0.00000
     12       9.2292      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8758      1.00000
      2      -3.8298      1.00000
      3      -2.4627      1.00000
      4      -2.3716      1.00000
      5      -0.7676      1.00000
      6       0.0617      1.00000
      7       2.4605      1.01164
      8       2.9224     -0.03151
      9       5.3202     -0.00000
     10       5.8151     -0.00000
     11       8.6470      0.00000
     12       9.1554      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8758      1.00000
      2      -3.8298      1.00000
      3      -2.4627      1.00000
      4      -2.3716      1.00000
      5      -0.7676      1.00000
      6       0.0617      1.00000
      7       2.4605      1.01164
      8       2.9224     -0.03151
      9       5.3202     -0.00000
     10       5.8151     -0.00000
     11       8.6470      0.00000
     12       9.1554      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8758      1.00000
      2      -3.8298      1.00000
      3      -2.4627      1.00000
      4      -2.3716      1.00000
      5      -0.7676      1.00000
      6       0.0617      1.00000
      7       2.4605      1.01164
      8       2.9224     -0.03151
      9       5.3202     -0.00000
     10       5.8151     -0.00000
     11       8.6470      0.00000
     12       9.1554      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9741      1.00000
      2      -8.5161      1.00000
      3      -6.5523      1.00000
      4      -3.5967      1.00000
      5      -0.3882      1.00000
      6       3.6630     -0.00000
      7       5.6642     -0.00000
      8       7.5681     -0.00000
      9       7.6104     -0.00000
     10       8.6347      0.00000
     11       8.6743      0.00000
     12       9.5828      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9741      1.00000
      2      -8.5161      1.00000
      3      -6.5523      1.00000
      4      -3.5967      1.00000
      5      -0.3882      1.00000
      6       3.6630     -0.00000
      7       5.6642     -0.00000
      8       7.5681     -0.00000
      9       7.6104     -0.00000
     10       8.6347      0.00000
     11       8.6743      0.00000
     12       9.5828      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9741      1.00000
      2      -8.5161      1.00000
      3      -6.5523      1.00000
      4      -3.5967      1.00000
      5      -0.3882      1.00000
      6       3.6630     -0.00000
      7       5.6642     -0.00000
      8       7.5681     -0.00000
      9       7.6104     -0.00000
     10       8.6347      0.00000
     11       8.6743      0.00000
     12       9.5828      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1003      1.00000
      2      -6.6332      1.00000
      3      -4.6714      1.00000
      4      -1.7170      1.00000
      5       1.3650      1.00000
      6       3.1889     -0.00038
      7       4.5896     -0.00000
      8       5.4041     -0.00000
      9       6.3503     -0.00000
     10       6.6853     -0.00000
     11       7.4064     -0.00000
     12       8.0410     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1003      1.00000
      2      -6.6332      1.00000
      3      -4.6714      1.00000
      4      -1.7170      1.00000
      5       1.3650      1.00000
      6       3.1889     -0.00038
      7       4.5896     -0.00000
      8       5.4041     -0.00000
      9       6.3503     -0.00000
     10       6.6853     -0.00000
     11       7.4064     -0.00000
     12       8.0410     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1003      1.00000
      2      -6.6332      1.00000
      3      -4.6714      1.00000
      4      -1.7170      1.00000
      5       1.3650      1.00000
      6       3.1889     -0.00038
      7       4.5896     -0.00000
      8       5.4041     -0.00000
      9       6.3503     -0.00000
     10       6.6853     -0.00000
     11       7.4064     -0.00000
     12       8.0410     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1003      1.00000
      2      -6.6332      1.00000
      3      -4.6714      1.00000
      4      -1.7170      1.00000
      5       1.3650      1.00000
      6       3.1889     -0.00038
      7       4.5896     -0.00000
      8       5.4041     -0.00000
      9       6.3503     -0.00000
     10       6.6853     -0.00000
     11       7.4064     -0.00000
     12       8.0410     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1003      1.00000
      2      -6.6332      1.00000
      3      -4.6714      1.00000
      4      -1.7170      1.00000
      5       1.3650      1.00000
      6       3.1889     -0.00038
      7       4.5896     -0.00000
      8       5.4041     -0.00000
      9       6.3503     -0.00000
     10       6.6853     -0.00000
     11       7.4064     -0.00000
     12       8.0410     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1003      1.00000
      2      -6.6332      1.00000
      3      -4.6714      1.00000
      4      -1.7170      1.00000
      5       1.3650      1.00000
      6       3.1889     -0.00038
      7       4.5896     -0.00000
      8       5.4041     -0.00000
      9       6.3503     -0.00000
     10       6.6853     -0.00000
     11       7.4064     -0.00000
     12       8.0410     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2756      1.00000
      2      -3.8021      1.00000
      3      -1.8975      1.00000
      4      -1.5269      1.00000
      5      -0.1123      1.00000
      6       1.2828      1.00000
      7       2.1173      1.00067
      8       4.1799     -0.00000
      9       4.7691     -0.00000
     10       5.8622     -0.00000
     11       7.1026     -0.00000
     12       7.8096     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2756      1.00000
      2      -3.8021      1.00000
      3      -1.8975      1.00000
      4      -1.5269      1.00000
      5      -0.1123      1.00000
      6       1.2828      1.00000
      7       2.1173      1.00067
      8       4.1799     -0.00000
      9       4.7691     -0.00000
     10       5.8622     -0.00000
     11       7.1026     -0.00000
     12       7.8096     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2756      1.00000
      2      -3.8021      1.00000
      3      -1.8975      1.00000
      4      -1.5269      1.00000
      5      -0.1123      1.00000
      6       1.2828      1.00000
      7       2.1173      1.00067
      8       4.1799     -0.00000
      9       4.7691     -0.00000
     10       5.8622     -0.00000
     11       7.1026     -0.00000
     12       7.8096     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2756      1.00000
      2      -3.8021      1.00000
      3      -1.8975      1.00000
      4      -1.5269      1.00000
      5      -0.1123      1.00000
      6       1.2828      1.00000
      7       2.1173      1.00067
      8       4.1799     -0.00000
      9       4.7691     -0.00000
     10       5.8622     -0.00000
     11       7.1026     -0.00000
     12       7.8096     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2756      1.00000
      2      -3.8021      1.00000
      3      -1.8975      1.00000
      4      -1.5269      1.00000
      5      -0.1123      1.00000
      6       1.2828      1.00000
      7       2.1173      1.00067
      8       4.1799     -0.00000
      9       4.7691     -0.00000
     10       5.8622     -0.00000
     11       7.1026     -0.00000
     12       7.8096     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2756      1.00000
      2      -3.8021      1.00000
      3      -1.8975      1.00000
      4      -1.5269      1.00000
      5      -0.1123      1.00000
      6       1.2828      1.00000
      7       2.1173      1.00067
      8       4.1799     -0.00000
      9       4.7691     -0.00000
     10       5.8622     -0.00000
     11       7.1026     -0.00000
     12       7.8096     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7528      1.00000
      2      -4.2721      1.00000
      3      -2.3325      1.00000
      4       0.4283      1.00000
      5       1.5514      1.00000
      6       1.8641      1.00000
      7       3.1131     -0.00209
      8       3.3788     -0.00000
      9       4.0955     -0.00000
     10       4.8336     -0.00000
     11       5.6621     -0.00000
     12       7.4474     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7528      1.00000
      2      -4.2721      1.00000
      3      -2.3325      1.00000
      4       0.4283      1.00000
      5       1.5514      1.00000
      6       1.8641      1.00000
      7       3.1131     -0.00209
      8       3.3788     -0.00000
      9       4.0955     -0.00000
     10       4.8336     -0.00000
     11       5.6621     -0.00000
     12       7.4474     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7528      1.00000
      2      -4.2721      1.00000
      3      -2.3325      1.00000
      4       0.4283      1.00000
      5       1.5514      1.00000
      6       1.8641      1.00000
      7       3.1131     -0.00209
      8       3.3788     -0.00000
      9       4.0955     -0.00000
     10       4.8336     -0.00000
     11       5.6621     -0.00000
     12       7.4474     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4952      1.00000
      2      -2.4377      1.00000
      3      -1.0480      1.00000
      4      -0.9976      1.00000
      5       0.5454      1.00000
      6       1.1754      1.00000
      7       1.4100      1.00000
      8       2.4815      0.98892
      9       4.2276     -0.00000
     10       4.3411     -0.00000
     11       5.0828     -0.00000
     12       6.6811     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4952      1.00000
      2      -2.4377      1.00000
      3      -1.0480      1.00000
      4      -0.9976      1.00000
      5       0.5454      1.00000
      6       1.1754      1.00000
      7       1.4100      1.00000
      8       2.4815      0.98892
      9       4.2276     -0.00000
     10       4.3411     -0.00000
     11       5.0828     -0.00000
     12       6.6811     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4952      1.00000
      2      -2.4377      1.00000
      3      -1.0480      1.00000
      4      -0.9976      1.00000
      5       0.5454      1.00000
      6       1.1754      1.00000
      7       1.4100      1.00000
      8       2.4815      0.98892
      9       4.2276     -0.00000
     10       4.3411     -0.00000
     11       5.0828     -0.00000
     12       6.6811     -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
  8.081  13.795   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.795  23.544   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.081  13.795   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.795  23.544   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
118.156 -63.096   0.000  -0.458   0.000  -0.000   0.035  -0.000
-63.096  33.694  -0.000   0.234  -0.000   0.000  -0.017   0.000
  0.000  -0.000   2.111   0.000  -0.000  -0.327  -0.000   0.000
 -0.458   0.234   0.000   1.623   0.000  -0.000  -0.250  -0.000
  0.000  -0.000  -0.000   0.000   2.111   0.000  -0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
  0.035  -0.017  -0.000  -0.250  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.5303: real time     29.6344
    FORNL :  cpu time      0.1783: real time      0.1793
    FORCOR:  cpu time      1.1972: real time      1.2001
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.576E-07 0.158E+03   0.526E-13 0.296E-13 -.157E+03   -.428E-06 -.136E-06 -.794E+00
   0.873E-07 -.787E-07 0.550E+02   -.167E-12 -.894E-13 -.543E+02   -.840E-07 0.114E-06 -.787E+00
   0.770E-07 -.403E-06 -.549E+02   0.161E-12 0.825E-13 0.542E+02   -.695E-07 0.411E-06 0.758E+00
   0.271E-07 0.150E-06 -.158E+03   -.427E-13 -.235E-13 0.157E+03   0.189E-07 -.137E-06 0.818E+00
 -----------------------------------------------------------------------------------------------
   0.276E-05 0.104E-05 0.884E-02   0.416E-14 -.674E-15 0.568E-13   -.562E-06 0.252E-06 -.530E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000000      0.036049
      1.42873      0.82488      2.34668        -0.000001     -0.000000      0.002298
      2.85746      1.64976      4.58595         0.000001      0.000001     -0.011451
      0.00000      0.00000      6.92855         0.000000      0.000000     -0.026896
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000001      0.002684


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98115867 eV

  energy  without entropy=      -10.98150465  energy(sigma->0) =      -10.98127400
 
 d Force =-0.2522011E-04[-0.363E-04,-0.141E-04]  d Energy =-0.1872151E-04-0.650E-05
 d Force = 0.9283897E-01[ 0.928E-01, 0.929E-01]  d Ewald  = 0.9283898E-01-0.444E-08


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


    POTLOK:  cpu time      1.1998: real time      1.2028


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.415E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   8.2732
 eigenvalue spectrum of G is  8.2732


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


    WAVPRE:  cpu time      0.0037: real time      0.0383
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0175: real time      0.0176
    POTLOK:  cpu time      1.2002: real time      1.2032
    EDDIAG:  cpu time     40.2892: real time     40.4354
    CHARGE:  cpu time      0.0740: real time      0.0744
 writing wavefunctions
     LOOP+:  cpu time    364.0372: real time    365.6193


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


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7900: real time      0.7918
    TRIAL :  cpu time     40.4204: real time     40.5667
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     41.6979: real time     41.9107

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8710188E-04  (-0.1641864E-03)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0011187 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.91861852
  -Hartree energ DENC   =      -526.09671361
  -exchange      EXHF   =        26.68310417
  -V(xc)+E(xc)   XCENC  =       -66.84301455
  PAW double counting   =     82204.53884592   -82123.78360849
  entropy T*S    EENTRO =         0.00037869
  eigenvalues    EBANDS =       -34.30809940
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98106521 eV

  energy without entropy =      -10.98144389  energy(sigma->0) =      -10.98119143
  exchange ACFDT corr.  =        -0.00152964  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4090: real time      0.4101
    SETDIJ:  cpu time      0.7937: real time      0.7954
    TRIAL :  cpu time     40.2936: real time     40.4406
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     41.5722: real time     41.7224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7981813E-04  (-0.3623148E-04)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0011186 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.91861852
  -Hartree energ DENC   =      -526.20163178
  -exchange      EXHF   =        26.68379508
  -V(xc)+E(xc)   XCENC  =       -66.84278218
  PAW double counting   =     82205.69392914   -82124.93872140
  entropy T*S    EENTRO =         0.00038723
  eigenvalues    EBANDS =       -34.20416424
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98114502 eV

  energy without entropy =      -10.98153225  energy(sigma->0) =      -10.98127410
  exchange ACFDT corr.  =        -0.00152494  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4099: real time      0.4111
    SETDIJ:  cpu time      0.7916: real time      0.7933
    TRIAL :  cpu time     40.3121: real time     40.4581
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0743: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     41.5892: real time     41.7385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2408104E-04  (-0.5291045E-04)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0011169 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.91861852
  -Hartree energ DENC   =      -526.28231434
  -exchange      EXHF   =        26.68439632
  -V(xc)+E(xc)   XCENC  =       -66.84257713
  PAW double counting   =     82207.54767647   -82126.79250534
  entropy T*S    EENTRO =         0.00039031
  eigenvalues    EBANDS =       -34.12428397
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98116910 eV

  energy without entropy =      -10.98155942  energy(sigma->0) =      -10.98129921
  exchange ACFDT corr.  =        -0.00152070  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7922: real time      0.7939
    TRIAL :  cpu time     40.4306: real time     40.5759
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     41.7082: real time     41.8568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3084058E-04  (-0.1435460E-04)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0011145 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.91861852
  -Hartree energ DENC   =      -526.29351505
  -exchange      EXHF   =        26.68459871
  -V(xc)+E(xc)   XCENC  =       -66.84250686
  PAW double counting   =     82209.54367394   -82128.78849268
  entropy T*S    EENTRO =         0.00038923
  eigenvalues    EBANDS =       -34.11339998
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98119995 eV

  energy without entropy =      -10.98158918  energy(sigma->0) =      -10.98132969
  exchange ACFDT corr.  =        -0.00151902  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7896: real time      0.7913
    TRIAL :  cpu time     40.2291: real time     40.3746
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     41.5040: real time     41.6528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9351274E-05  (-0.1513916E-04)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0011123 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.91861852
  -Hartree energ DENC   =      -526.26287813
  -exchange      EXHF   =        26.68451073
  -V(xc)+E(xc)   XCENC  =       -66.84253594
  PAW double counting   =     82211.38722755   -82130.63201914
  entropy T*S    EENTRO =         0.00038704
  eigenvalues    EBANDS =       -34.14395528
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98120930 eV

  energy without entropy =      -10.98159634  energy(sigma->0) =      -10.98133831
  exchange ACFDT corr.  =        -0.00151936  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4092: real time      0.4103
    SETDIJ:  cpu time      0.7904: real time      0.7921
    TRIAL :  cpu time     40.4015: real time     40.5504
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.1566: real time     40.3014
    CHARGE:  cpu time      0.0738: real time      0.0742
    --------------------------------------------
      LOOP:  cpu time     81.8330: real time     82.1300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8997361E-05  (-0.3419418E-05)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0011107 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.91861852
  -Hartree energ DENC   =      -526.23572834
  -exchange      EXHF   =        26.68432675
  -V(xc)+E(xc)   XCENC  =       -66.84258121
  PAW double counting   =     82212.95750098   -82132.20229564
  entropy T*S    EENTRO =         0.00038559
  eigenvalues    EBANDS =       -34.17092954
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98121829 eV

  energy without entropy =      -10.98160388  energy(sigma->0) =      -10.98134682
  exchange ACFDT corr.  =        -0.00152031  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8689


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2941       2 -70.2891       3 -70.2877       4 -70.2920
 
 
 
 E-fermi :   2.6402     XC(G=0):  -4.7562     alpha+bet : -8.1680

 Fermi energy:         2.6401818007

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3816      1.00000
      2      -9.9253      1.00000
      3      -7.9604      1.00000
      4      -5.0188      1.00000
      5      -1.7675      1.00000
      6       2.4493      1.01987
      7       4.5286     -0.00000
      8       6.5694     -0.00000
      9       6.7184     -0.00000
     10      10.7298      0.00000
     11      11.0043      0.00000
     12      15.5050      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9143      1.00000
      2      -9.4566      1.00000
      3      -7.4918      1.00000
      4      -4.5444      1.00000
      5      -1.3075      1.00000
      6       2.8676     -0.03409
      7       4.9176     -0.00000
      8       6.9468     -0.00000
      9       7.0871     -0.00000
     10      10.6457      0.00000
     11      11.1376      0.00000
     12      11.3682      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9143      1.00000
      2      -9.4566      1.00000
      3      -7.4918      1.00000
      4      -4.5444      1.00000
      5      -1.3075      1.00000
      6       2.8676     -0.03409
      7       4.9176     -0.00000
      8       6.9468     -0.00000
      9       7.0871     -0.00000
     10      10.6457      0.00000
     11      11.1376      0.00000
     12      11.3682      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9143      1.00000
      2      -9.4566      1.00000
      3      -7.4918      1.00000
      4      -4.5444      1.00000
      5      -1.3075      1.00000
      6       2.8676     -0.03409
      7       4.9176     -0.00000
      8       6.9468     -0.00000
      9       7.0871     -0.00000
     10      10.6457      0.00000
     11      11.1376      0.00000
     12      11.3682      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5109      1.00000
      2      -8.0480      1.00000
      3      -6.0834      1.00000
      4      -3.1230      1.00000
      5       0.0652      1.00000
      6       3.9732     -0.00000
      7       5.4219     -0.00000
      8       6.2209     -0.00000
      9       6.8332     -0.00000
     10       8.0993     -0.00000
     11       8.2507      0.00000
     12       8.6623      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5109      1.00000
      2      -8.0480      1.00000
      3      -6.0834      1.00000
      4      -3.1230      1.00000
      5       0.0652      1.00000
      6       3.9732     -0.00000
      7       5.4219     -0.00000
      8       6.2209     -0.00000
      9       6.8332     -0.00000
     10       8.0993     -0.00000
     11       8.2507      0.00000
     12       8.6623      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5109      1.00000
      2      -8.0480      1.00000
      3      -6.0834      1.00000
      4      -3.1230      1.00000
      5       0.0652      1.00000
      6       3.9732     -0.00000
      7       5.4219     -0.00000
      8       6.2209     -0.00000
      9       6.8332     -0.00000
     10       8.0993     -0.00000
     11       8.2507      0.00000
     12       8.6623      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1632      1.00000
      2      -5.6915      1.00000
      3      -3.7346      1.00000
      4      -0.8628      1.00000
      5       0.3910      1.00000
      6       1.8796      1.00000
      7       2.6279      0.55221
      8       3.8469     -0.00000
      9       6.1523     -0.00000
     10       6.6760     -0.00000
     11       8.0633     -0.00000
     12       9.2294      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1632      1.00000
      2      -5.6915      1.00000
      3      -3.7346      1.00000
      4      -0.8628      1.00000
      5       0.3910      1.00000
      6       1.8796      1.00000
      7       2.6279      0.55221
      8       3.8469     -0.00000
      9       6.1523     -0.00000
     10       6.6760     -0.00000
     11       8.0633     -0.00000
     12       9.2293      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1632      1.00000
      2      -5.6915      1.00000
      3      -3.7346      1.00000
      4      -0.8628      1.00000
      5       0.3910      1.00000
      6       1.8796      1.00000
      7       2.6279      0.55221
      8       3.8469     -0.00000
      9       6.1523     -0.00000
     10       6.6760     -0.00000
     11       8.0633     -0.00000
     12       9.2293      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8809      1.00000
      2      -3.8350      1.00000
      3      -2.4653      1.00000
      4      -2.3733      1.00000
      5      -0.7687      1.00000
      6       0.0610      1.00000
      7       2.4613      1.01052
      8       2.9227     -0.03127
      9       5.3197     -0.00000
     10       5.8151     -0.00000
     11       8.6488      0.00000
     12       9.1547      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8809      1.00000
      2      -3.8350      1.00000
      3      -2.4653      1.00000
      4      -2.3733      1.00000
      5      -0.7687      1.00000
      6       0.0610      1.00000
      7       2.4613      1.01052
      8       2.9227     -0.03127
      9       5.3197     -0.00000
     10       5.8151     -0.00000
     11       8.6488      0.00000
     12       9.1551      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8809      1.00000
      2      -3.8350      1.00000
      3      -2.4653      1.00000
      4      -2.3733      1.00000
      5      -0.7687      1.00000
      6       0.0610      1.00000
      7       2.4613      1.01052
      8       2.9227     -0.03127
      9       5.3197     -0.00000
     10       5.8151     -0.00000
     11       8.6488      0.00000
     12       9.1557      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9791      1.00000
      2      -8.5180      1.00000
      3      -6.5533      1.00000
      4      -3.5961      1.00000
      5      -0.3885      1.00000
      6       3.6645     -0.00000
      7       5.6666     -0.00000
      8       7.5683     -0.00000
      9       7.6115     -0.00000
     10       8.6311      0.00000
     11       8.6715      0.00000
     12       9.5813      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9791      1.00000
      2      -8.5180      1.00000
      3      -6.5533      1.00000
      4      -3.5961      1.00000
      5      -0.3885      1.00000
      6       3.6645     -0.00000
      7       5.6666     -0.00000
      8       7.5683     -0.00000
      9       7.6115     -0.00000
     10       8.6311      0.00000
     11       8.6715      0.00000
     12       9.5813      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9791      1.00000
      2      -8.5180      1.00000
      3      -6.5533      1.00000
      4      -3.5961      1.00000
      5      -0.3885      1.00000
      6       3.6645     -0.00000
      7       5.6666     -0.00000
      8       7.5683     -0.00000
      9       7.6115     -0.00000
     10       8.6311      0.00000
     11       8.6715      0.00000
     12       9.5813      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1053      1.00000
      2      -6.6352      1.00000
      3      -4.6724      1.00000
      4      -1.7165      1.00000
      5       1.3643      1.00000
      6       3.1845     -0.00039
      7       4.5879     -0.00000
      8       5.4043     -0.00000
      9       6.3492     -0.00000
     10       6.6824     -0.00000
     11       7.4081     -0.00000
     12       8.0394     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1053      1.00000
      2      -6.6352      1.00000
      3      -4.6724      1.00000
      4      -1.7165      1.00000
      5       1.3643      1.00000
      6       3.1845     -0.00039
      7       4.5879     -0.00000
      8       5.4043     -0.00000
      9       6.3492     -0.00000
     10       6.6824     -0.00000
     11       7.4081     -0.00000
     12       8.0394     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1053      1.00000
      2      -6.6352      1.00000
      3      -4.6724      1.00000
      4      -1.7165      1.00000
      5       1.3643      1.00000
      6       3.1845     -0.00039
      7       4.5879     -0.00000
      8       5.4043     -0.00000
      9       6.3492     -0.00000
     10       6.6824     -0.00000
     11       7.4081     -0.00000
     12       8.0394     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1053      1.00000
      2      -6.6352      1.00000
      3      -4.6724      1.00000
      4      -1.7165      1.00000
      5       1.3643      1.00000
      6       3.1845     -0.00039
      7       4.5879     -0.00000
      8       5.4043     -0.00000
      9       6.3492     -0.00000
     10       6.6824     -0.00000
     11       7.4081     -0.00000
     12       8.0394     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1053      1.00000
      2      -6.6352      1.00000
      3      -4.6724      1.00000
      4      -1.7165      1.00000
      5       1.3643      1.00000
      6       3.1845     -0.00039
      7       4.5879     -0.00000
      8       5.4043     -0.00000
      9       6.3492     -0.00000
     10       6.6824     -0.00000
     11       7.4081     -0.00000
     12       8.0394     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1053      1.00000
      2      -6.6352      1.00000
      3      -4.6724      1.00000
      4      -1.7165      1.00000
      5       1.3643      1.00000
      6       3.1845     -0.00039
      7       4.5879     -0.00000
      8       5.4043     -0.00000
      9       6.3492     -0.00000
     10       6.6824     -0.00000
     11       7.4081     -0.00000
     12       8.0394     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2807      1.00000
      2      -3.8042      1.00000
      3      -1.8987      1.00000
      4      -1.5319      1.00000
      5      -0.1141      1.00000
      6       1.2831      1.00000
      7       2.1165      1.00067
      8       4.1793     -0.00000
      9       4.7687     -0.00000
     10       5.8587     -0.00000
     11       7.1017     -0.00000
     12       7.8091     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2807      1.00000
      2      -3.8042      1.00000
      3      -1.8987      1.00000
      4      -1.5319      1.00000
      5      -0.1141      1.00000
      6       1.2831      1.00000
      7       2.1165      1.00067
      8       4.1793     -0.00000
      9       4.7687     -0.00000
     10       5.8587     -0.00000
     11       7.1017     -0.00000
     12       7.8091     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2807      1.00000
      2      -3.8042      1.00000
      3      -1.8987      1.00000
      4      -1.5319      1.00000
      5      -0.1141      1.00000
      6       1.2831      1.00000
      7       2.1165      1.00067
      8       4.1793     -0.00000
      9       4.7687     -0.00000
     10       5.8587     -0.00000
     11       7.1017     -0.00000
     12       7.8091     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2807      1.00000
      2      -3.8042      1.00000
      3      -1.8987      1.00000
      4      -1.5319      1.00000
      5      -0.1141      1.00000
      6       1.2831      1.00000
      7       2.1165      1.00067
      8       4.1793     -0.00000
      9       4.7687     -0.00000
     10       5.8587     -0.00000
     11       7.1017     -0.00000
     12       7.8091     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2807      1.00000
      2      -3.8042      1.00000
      3      -1.8987      1.00000
      4      -1.5319      1.00000
      5      -0.1141      1.00000
      6       1.2831      1.00000
      7       2.1165      1.00067
      8       4.1793     -0.00000
      9       4.7687     -0.00000
     10       5.8587     -0.00000
     11       7.1017     -0.00000
     12       7.8091     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2807      1.00000
      2      -3.8042      1.00000
      3      -1.8987      1.00000
      4      -1.5319      1.00000
      5      -0.1141      1.00000
      6       1.2831      1.00000
      7       2.1165      1.00067
      8       4.1793     -0.00000
      9       4.7687     -0.00000
     10       5.8587     -0.00000
     11       7.1017     -0.00000
     12       7.8091     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7579      1.00000
      2      -4.2741      1.00000
      3      -2.3336      1.00000
      4       0.4279      1.00000
      5       1.5465      1.00000
      6       1.8597      1.00000
      7       3.1118     -0.00216
      8       3.3768     -0.00000
      9       4.0950     -0.00000
     10       4.8326     -0.00000
     11       5.6615     -0.00000
     12       7.4486     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7579      1.00000
      2      -4.2741      1.00000
      3      -2.3336      1.00000
      4       0.4279      1.00000
      5       1.5465      1.00000
      6       1.8597      1.00000
      7       3.1118     -0.00216
      8       3.3768     -0.00000
      9       4.0950     -0.00000
     10       4.8326     -0.00000
     11       5.6615     -0.00000
     12       7.4486     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7579      1.00000
      2      -4.2741      1.00000
      3      -2.3336      1.00000
      4       0.4279      1.00000
      5       1.5465      1.00000
      6       1.8597      1.00000
      7       3.1118     -0.00216
      8       3.3768     -0.00000
      9       4.0950     -0.00000
     10       4.8326     -0.00000
     11       5.6615     -0.00000
     12       7.4486     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5003      1.00000
      2      -2.4429      1.00000
      3      -1.0506      1.00000
      4      -0.9994      1.00000
      5       0.5440      1.00000
      6       1.1703      1.00000
      7       1.4093      1.00000
      8       2.4800      0.99054
      9       4.2279     -0.00000
     10       4.3417     -0.00000
     11       5.0821     -0.00000
     12       6.6808     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5003      1.00000
      2      -2.4429      1.00000
      3      -1.0506      1.00000
      4      -0.9994      1.00000
      5       0.5440      1.00000
      6       1.1703      1.00000
      7       1.4093      1.00000
      8       2.4800      0.99055
      9       4.2279     -0.00000
     10       4.3417     -0.00000
     11       5.0821     -0.00000
     12       6.6808     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5003      1.00000
      2      -2.4429      1.00000
      3      -1.0506      1.00000
      4      -0.9994      1.00000
      5       0.5440      1.00000
      6       1.1703      1.00000
      7       1.4093      1.00000
      8       2.4800      0.99054
      9       4.2279     -0.00000
     10       4.3417     -0.00000
     11       5.0821     -0.00000
     12       6.6808     -0.00000
 Fermi energy:         2.6401818007

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3816      1.00000
      2      -9.9253      1.00000
      3      -7.9604      1.00000
      4      -5.0188      1.00000
      5      -1.7675      1.00000
      6       2.4493      1.01987
      7       4.5286     -0.00000
      8       6.5694     -0.00000
      9       6.7184     -0.00000
     10      10.7298      0.00000
     11      11.0043      0.00000
     12      15.5419      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9143      1.00000
      2      -9.4566      1.00000
      3      -7.4918      1.00000
      4      -4.5444      1.00000
      5      -1.3076      1.00000
      6       2.8676     -0.03409
      7       4.9176     -0.00000
      8       6.9468     -0.00000
      9       7.0871     -0.00000
     10      10.6457      0.00000
     11      11.1376      0.00000
     12      11.3682      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9143      1.00000
      2      -9.4566      1.00000
      3      -7.4918      1.00000
      4      -4.5444      1.00000
      5      -1.3076      1.00000
      6       2.8676     -0.03409
      7       4.9176     -0.00000
      8       6.9468     -0.00000
      9       7.0871     -0.00000
     10      10.6457      0.00000
     11      11.1376      0.00000
     12      11.3682      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9143      1.00000
      2      -9.4566      1.00000
      3      -7.4918      1.00000
      4      -4.5444      1.00000
      5      -1.3076      1.00000
      6       2.8676     -0.03409
      7       4.9176     -0.00000
      8       6.9468     -0.00000
      9       7.0871     -0.00000
     10      10.6457      0.00000
     11      11.1376      0.00000
     12      11.3682      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5109      1.00000
      2      -8.0480      1.00000
      3      -6.0834      1.00000
      4      -3.1230      1.00000
      5       0.0652      1.00000
      6       3.9732     -0.00000
      7       5.4219     -0.00000
      8       6.2209     -0.00000
      9       6.8332     -0.00000
     10       8.0993     -0.00000
     11       8.2507      0.00000
     12       8.6623      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5109      1.00000
      2      -8.0480      1.00000
      3      -6.0834      1.00000
      4      -3.1230      1.00000
      5       0.0652      1.00000
      6       3.9732     -0.00000
      7       5.4219     -0.00000
      8       6.2209     -0.00000
      9       6.8332     -0.00000
     10       8.0993     -0.00000
     11       8.2507      0.00000
     12       8.6623      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5109      1.00000
      2      -8.0480      1.00000
      3      -6.0834      1.00000
      4      -3.1230      1.00000
      5       0.0652      1.00000
      6       3.9732     -0.00000
      7       5.4219     -0.00000
      8       6.2209     -0.00000
      9       6.8332     -0.00000
     10       8.0993     -0.00000
     11       8.2507      0.00000
     12       8.6623      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1632      1.00000
      2      -5.6915      1.00000
      3      -3.7346      1.00000
      4      -0.8628      1.00000
      5       0.3910      1.00000
      6       1.8796      1.00000
      7       2.6279      0.55221
      8       3.8469     -0.00000
      9       6.1523     -0.00000
     10       6.6760     -0.00000
     11       8.0633     -0.00000
     12       9.2292      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1632      1.00000
      2      -5.6915      1.00000
      3      -3.7346      1.00000
      4      -0.8628      1.00000
      5       0.3910      1.00000
      6       1.8796      1.00000
      7       2.6279      0.55221
      8       3.8469     -0.00000
      9       6.1523     -0.00000
     10       6.6760     -0.00000
     11       8.0633     -0.00000
     12       9.2293      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1632      1.00000
      2      -5.6915      1.00000
      3      -3.7346      1.00000
      4      -0.8628      1.00000
      5       0.3910      1.00000
      6       1.8796      1.00000
      7       2.6279      0.55221
      8       3.8469     -0.00000
      9       6.1523     -0.00000
     10       6.6760     -0.00000
     11       8.0633     -0.00000
     12       9.2292      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8809      1.00000
      2      -3.8350      1.00000
      3      -2.4653      1.00000
      4      -2.3733      1.00000
      5      -0.7687      1.00000
      6       0.0610      1.00000
      7       2.4613      1.01052
      8       2.9227     -0.03127
      9       5.3197     -0.00000
     10       5.8151     -0.00000
     11       8.6488      0.00000
     12       9.1551      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8809      1.00000
      2      -3.8350      1.00000
      3      -2.4653      1.00000
      4      -2.3733      1.00000
      5      -0.7687      1.00000
      6       0.0610      1.00000
      7       2.4613      1.01052
      8       2.9227     -0.03127
      9       5.3197     -0.00000
     10       5.8151     -0.00000
     11       8.6488      0.00000
     12       9.1551      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8809      1.00000
      2      -3.8350      1.00000
      3      -2.4653      1.00000
      4      -2.3733      1.00000
      5      -0.7687      1.00000
      6       0.0610      1.00000
      7       2.4613      1.01052
      8       2.9227     -0.03127
      9       5.3197     -0.00000
     10       5.8151     -0.00000
     11       8.6488      0.00000
     12       9.1551      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9791      1.00000
      2      -8.5180      1.00000
      3      -6.5533      1.00000
      4      -3.5961      1.00000
      5      -0.3885      1.00000
      6       3.6645     -0.00000
      7       5.6666     -0.00000
      8       7.5683     -0.00000
      9       7.6115     -0.00000
     10       8.6311      0.00000
     11       8.6715      0.00000
     12       9.5813      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9791      1.00000
      2      -8.5180      1.00000
      3      -6.5533      1.00000
      4      -3.5961      1.00000
      5      -0.3885      1.00000
      6       3.6645     -0.00000
      7       5.6666     -0.00000
      8       7.5683     -0.00000
      9       7.6115     -0.00000
     10       8.6311      0.00000
     11       8.6715      0.00000
     12       9.5813      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9791      1.00000
      2      -8.5180      1.00000
      3      -6.5533      1.00000
      4      -3.5961      1.00000
      5      -0.3885      1.00000
      6       3.6645     -0.00000
      7       5.6666     -0.00000
      8       7.5683     -0.00000
      9       7.6115     -0.00000
     10       8.6311      0.00000
     11       8.6715      0.00000
     12       9.5813      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1053      1.00000
      2      -6.6352      1.00000
      3      -4.6724      1.00000
      4      -1.7165      1.00000
      5       1.3643      1.00000
      6       3.1845     -0.00039
      7       4.5879     -0.00000
      8       5.4043     -0.00000
      9       6.3492     -0.00000
     10       6.6824     -0.00000
     11       7.4081     -0.00000
     12       8.0394     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1053      1.00000
      2      -6.6352      1.00000
      3      -4.6724      1.00000
      4      -1.7165      1.00000
      5       1.3643      1.00000
      6       3.1845     -0.00039
      7       4.5879     -0.00000
      8       5.4043     -0.00000
      9       6.3492     -0.00000
     10       6.6824     -0.00000
     11       7.4081     -0.00000
     12       8.0394     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1053      1.00000
      2      -6.6352      1.00000
      3      -4.6724      1.00000
      4      -1.7165      1.00000
      5       1.3643      1.00000
      6       3.1845     -0.00039
      7       4.5879     -0.00000
      8       5.4043     -0.00000
      9       6.3492     -0.00000
     10       6.6824     -0.00000
     11       7.4081     -0.00000
     12       8.0394     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1053      1.00000
      2      -6.6352      1.00000
      3      -4.6724      1.00000
      4      -1.7165      1.00000
      5       1.3643      1.00000
      6       3.1845     -0.00039
      7       4.5879     -0.00000
      8       5.4043     -0.00000
      9       6.3492     -0.00000
     10       6.6824     -0.00000
     11       7.4081     -0.00000
     12       8.0394     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1053      1.00000
      2      -6.6352      1.00000
      3      -4.6724      1.00000
      4      -1.7165      1.00000
      5       1.3643      1.00000
      6       3.1845     -0.00039
      7       4.5879     -0.00000
      8       5.4043     -0.00000
      9       6.3492     -0.00000
     10       6.6824     -0.00000
     11       7.4081     -0.00000
     12       8.0394     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1053      1.00000
      2      -6.6352      1.00000
      3      -4.6724      1.00000
      4      -1.7165      1.00000
      5       1.3643      1.00000
      6       3.1845     -0.00039
      7       4.5879     -0.00000
      8       5.4043     -0.00000
      9       6.3492     -0.00000
     10       6.6824     -0.00000
     11       7.4081     -0.00000
     12       8.0394     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2807      1.00000
      2      -3.8042      1.00000
      3      -1.8987      1.00000
      4      -1.5319      1.00000
      5      -0.1141      1.00000
      6       1.2831      1.00000
      7       2.1165      1.00067
      8       4.1793     -0.00000
      9       4.7687     -0.00000
     10       5.8587     -0.00000
     11       7.1017     -0.00000
     12       7.8091     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2807      1.00000
      2      -3.8042      1.00000
      3      -1.8987      1.00000
      4      -1.5319      1.00000
      5      -0.1141      1.00000
      6       1.2831      1.00000
      7       2.1165      1.00067
      8       4.1793     -0.00000
      9       4.7687     -0.00000
     10       5.8587     -0.00000
     11       7.1017     -0.00000
     12       7.8091     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2807      1.00000
      2      -3.8042      1.00000
      3      -1.8987      1.00000
      4      -1.5319      1.00000
      5      -0.1141      1.00000
      6       1.2831      1.00000
      7       2.1165      1.00067
      8       4.1793     -0.00000
      9       4.7687     -0.00000
     10       5.8587     -0.00000
     11       7.1017     -0.00000
     12       7.8091     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2807      1.00000
      2      -3.8042      1.00000
      3      -1.8987      1.00000
      4      -1.5319      1.00000
      5      -0.1141      1.00000
      6       1.2831      1.00000
      7       2.1165      1.00067
      8       4.1793     -0.00000
      9       4.7687     -0.00000
     10       5.8587     -0.00000
     11       7.1017     -0.00000
     12       7.8091     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2807      1.00000
      2      -3.8042      1.00000
      3      -1.8987      1.00000
      4      -1.5319      1.00000
      5      -0.1141      1.00000
      6       1.2831      1.00000
      7       2.1165      1.00067
      8       4.1793     -0.00000
      9       4.7687     -0.00000
     10       5.8587     -0.00000
     11       7.1017     -0.00000
     12       7.8091     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2807      1.00000
      2      -3.8042      1.00000
      3      -1.8987      1.00000
      4      -1.5319      1.00000
      5      -0.1141      1.00000
      6       1.2831      1.00000
      7       2.1165      1.00067
      8       4.1793     -0.00000
      9       4.7687     -0.00000
     10       5.8587     -0.00000
     11       7.1017     -0.00000
     12       7.8091     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7579      1.00000
      2      -4.2741      1.00000
      3      -2.3336      1.00000
      4       0.4279      1.00000
      5       1.5465      1.00000
      6       1.8597      1.00000
      7       3.1118     -0.00216
      8       3.3768     -0.00000
      9       4.0950     -0.00000
     10       4.8326     -0.00000
     11       5.6615     -0.00000
     12       7.4486     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7579      1.00000
      2      -4.2741      1.00000
      3      -2.3336      1.00000
      4       0.4279      1.00000
      5       1.5465      1.00000
      6       1.8597      1.00000
      7       3.1118     -0.00216
      8       3.3768     -0.00000
      9       4.0950     -0.00000
     10       4.8326     -0.00000
     11       5.6615     -0.00000
     12       7.4486     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7579      1.00000
      2      -4.2741      1.00000
      3      -2.3336      1.00000
      4       0.4279      1.00000
      5       1.5465      1.00000
      6       1.8597      1.00000
      7       3.1118     -0.00216
      8       3.3768     -0.00000
      9       4.0950     -0.00000
     10       4.8326     -0.00000
     11       5.6615     -0.00000
     12       7.4486     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5003      1.00000
      2      -2.4429      1.00000
      3      -1.0506      1.00000
      4      -0.9994      1.00000
      5       0.5440      1.00000
      6       1.1703      1.00000
      7       1.4093      1.00000
      8       2.4800      0.99054
      9       4.2279     -0.00000
     10       4.3417     -0.00000
     11       5.0821     -0.00000
     12       6.6808     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5003      1.00000
      2      -2.4429      1.00000
      3      -1.0506      1.00000
      4      -0.9994      1.00000
      5       0.5440      1.00000
      6       1.1703      1.00000
      7       1.4093      1.00000
      8       2.4800      0.99055
      9       4.2279     -0.00000
     10       4.3417     -0.00000
     11       5.0821     -0.00000
     12       6.6808     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5003      1.00000
      2      -2.4429      1.00000
      3      -1.0506      1.00000
      4      -0.9994      1.00000
      5       0.5440      1.00000
      6       1.1703      1.00000
      7       1.4093      1.00000
      8       2.4800      0.99054
      9       4.2279     -0.00000
     10       4.3417     -0.00000
     11       5.0821     -0.00000
     12       6.6808     -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
  8.081  13.795   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.795  23.544   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.081  13.795   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.795  23.544   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
118.166 -63.101   0.000  -0.454   0.000  -0.000   0.034  -0.000
-63.101  33.697  -0.000   0.232  -0.000   0.000  -0.017   0.000
  0.000  -0.000   2.111   0.000  -0.000  -0.327  -0.000   0.000
 -0.454   0.232   0.000   1.624   0.000  -0.000  -0.250  -0.000
  0.000  -0.000  -0.000   0.000   2.111   0.000  -0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
  0.034  -0.017  -0.000  -0.250  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.5168: real time     29.6202
    FORNL :  cpu time      0.1789: real time      0.1801
    FORCOR:  cpu time      1.1957: real time      1.1985
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.224E-06 0.207E-06 0.158E+03   0.449E-13 0.275E-13 -.157E+03   -.467E-06 -.353E-06 -.801E+00
   -.136E-06 -.108E-06 0.550E+02   -.158E-12 -.967E-13 -.543E+02   0.146E-06 0.111E-06 -.773E+00
   0.194E-06 0.193E-06 -.549E+02   0.159E-12 0.987E-13 0.542E+02   -.212E-06 -.207E-06 0.774E+00
   -.300E-07 -.805E-07 -.158E+03   -.418E-13 -.302E-13 0.157E+03   0.157E-06 0.151E-06 0.829E+00
 -----------------------------------------------------------------------------------------------
   0.348E-06 0.272E-06 0.150E-02   0.416E-14 -.674E-15 0.000E+00   -.376E-06 -.298E-06 0.300E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.021793
      1.42873      0.82488      2.34537        -0.000000     -0.000000      0.000551
      2.85746      1.64976      4.58421         0.000001      0.000000      0.000483
      0.00000      0.00000      6.92676         0.000000      0.000000     -0.022827
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.033554


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98121829 eV

  energy  without entropy=      -10.98160388  energy(sigma->0) =      -10.98134682
 
 d Force = 0.5229763E-04[ 0.394E-04, 0.652E-04]  d Energy = 0.5962742E-04-0.733E-05
 d Force =-0.3052190E+00[-0.305E+00,-0.305E+00]  d Ewald  =-0.3052190E+00 0.105E-08


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


    POTLOK:  cpu time      1.1996: real time      1.2024


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.252E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.5273
 eigenvalue spectrum of G is  7.5273  7.5273


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


    WAVPRE:  cpu time      0.0036: real time      0.0653
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0170: real time      0.0171
    POTLOK:  cpu time      1.1970: real time      1.1998
    EDDIAG:  cpu time     40.2070: real time     40.3515
    CHARGE:  cpu time      0.0741: real time      0.0745
 writing wavefunctions
     LOOP+:  cpu time    363.7494: real time    365.3106


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


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7914: real time      0.7932
    TRIAL :  cpu time     40.3088: real time     40.4538
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     41.5875: real time     41.8139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2907978E-03  (-0.6617087E-03)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0010980 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.20263834
  -Hartree energ DENC   =      -526.50745736
  -exchange      EXHF   =        26.68611599
  -V(xc)+E(xc)   XCENC  =       -66.84197755
  PAW double counting   =     82216.32648245   -82135.57140664
  entropy T*S    EENTRO =         0.00041861
  eigenvalues    EBANDS =       -34.18516124
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98091850 eV

  energy without entropy =      -10.98133711  energy(sigma->0) =      -10.98105803
  exchange ACFDT corr.  =        -0.00150684  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4097: real time      0.4109
    SETDIJ:  cpu time      0.7911: real time      0.7928
    TRIAL :  cpu time     40.2254: real time     40.3703
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     41.5019: real time     41.6501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2275178E-03  (-0.7238887E-05)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0010961 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.20263834
  -Hartree energ DENC   =      -526.51080104
  -exchange      EXHF   =        26.68630268
  -V(xc)+E(xc)   XCENC  =       -66.84191412
  PAW double counting   =     82217.19302571   -82136.43794864
  entropy T*S    EENTRO =         0.00042313
  eigenvalues    EBANDS =       -34.18230071
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98114602 eV

  energy without entropy =      -10.98156914  energy(sigma->0) =      -10.98128706
  exchange ACFDT corr.  =        -0.00150468  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7899: real time      0.7915
    TRIAL :  cpu time     40.3382: real time     40.4836
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     41.6132: real time     41.7619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8855126E-05  (-0.1967385E-03)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0010942 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.20263834
  -Hartree energ DENC   =      -526.51652147
  -exchange      EXHF   =        26.68650716
  -V(xc)+E(xc)   XCENC  =       -66.84184602
  PAW double counting   =     82218.49960946   -82137.74452867
  entropy T*S    EENTRO =         0.00042600
  eigenvalues    EBANDS =       -34.17685224
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98113716 eV

  energy without entropy =      -10.98156316  energy(sigma->0) =      -10.98127916
  exchange ACFDT corr.  =        -0.00150239  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7908: real time      0.7925
    TRIAL :  cpu time     40.2843: real time     40.4292
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.5602: real time     41.7085

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8605264E-04  (-0.1253074E-05)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0010926 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.20263834
  -Hartree energ DENC   =      -526.52246464
  -exchange      EXHF   =        26.68664875
  -V(xc)+E(xc)   XCENC  =       -66.84180207
  PAW double counting   =     82219.68109779   -82138.92604585
  entropy T*S    EENTRO =         0.00042690
  eigenvalues    EBANDS =       -34.17115468
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98122321 eV

  energy without entropy =      -10.98165011  energy(sigma->0) =      -10.98136551
  exchange ACFDT corr.  =        -0.00150089  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4091: real time      0.4102
    SETDIJ:  cpu time      0.7897: real time      0.7915
    TRIAL :  cpu time     40.2833: real time     40.4286
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.5582: real time     41.7067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9567886E-05  (-0.5373854E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0010913 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.20263834
  -Hartree energ DENC   =      -526.52582840
  -exchange      EXHF   =        26.68670421
  -V(xc)+E(xc)   XCENC  =       -66.84178857
  PAW double counting   =     82220.40375637   -82139.64869805
  entropy T*S    EENTRO =         0.00042643
  eigenvalues    EBANDS =       -34.16785759
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98121365 eV

  energy without entropy =      -10.98164008  energy(sigma->0) =      -10.98135579
  exchange ACFDT corr.  =        -0.00150042  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4102
    SETDIJ:  cpu time      0.7908: real time      0.7925
    TRIAL :  cpu time     40.2563: real time     40.4007
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     41.5318: real time     41.6795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2803071E-04  (-0.3350936E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0010906 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.20263834
  -Hartree energ DENC   =      -526.52555844
  -exchange      EXHF   =        26.68669171
  -V(xc)+E(xc)   XCENC  =       -66.84179788
  PAW double counting   =     82220.66903235   -82139.91395617
  entropy T*S    EENTRO =         0.00042541
  eigenvalues    EBANDS =       -34.16815117
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98124168 eV

  energy without entropy =      -10.98166709  energy(sigma->0) =      -10.98138348
  exchange ACFDT corr.  =        -0.00150061  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7906: real time      0.7923
    TRIAL :  cpu time     40.2425: real time     40.3871
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.5185: real time     41.6664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2427571E-05  (-0.1372373E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0010903 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.20263834
  -Hartree energ DENC   =      -526.52263105
  -exchange      EXHF   =        26.68664944
  -V(xc)+E(xc)   XCENC  =       -66.84181593
  PAW double counting   =     82220.43159530   -82139.67649874
  entropy T*S    EENTRO =         0.00042454
  eigenvalues    EBANDS =       -34.17103517
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98123925 eV

  energy without entropy =      -10.98166379  energy(sigma->0) =      -10.98138076
  exchange ACFDT corr.  =        -0.00150105  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4084: real time      0.4096
    SETDIJ:  cpu time      0.7930: real time      0.7947
    TRIAL :  cpu time     40.2463: real time     40.3913
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.1012: real time     40.2460
    CHARGE:  cpu time      0.0740: real time      0.0744
    --------------------------------------------
      LOOP:  cpu time     81.6246: real time     81.9177

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8105284E-05  (-0.2095674E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0010902 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.20263834
  -Hartree energ DENC   =      -526.51924166
  -exchange      EXHF   =        26.68659881
  -V(xc)+E(xc)   XCENC  =       -66.84183102
  PAW double counting   =     82220.12261752   -82139.36752387
  entropy T*S    EENTRO =         0.00042419
  eigenvalues    EBANDS =       -34.17437769
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98124735 eV

  energy without entropy =      -10.98167154  energy(sigma->0) =      -10.98138875
  exchange ACFDT corr.  =        -0.00150138  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8338


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2964       2 -70.2865       3 -70.2857       4 -70.2923
 
 
 
 E-fermi :   2.6401     XC(G=0):  -4.7555     alpha+bet : -8.1680

 Fermi energy:         2.6400764575

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3818      1.00000
      2      -9.9272      1.00000
      3      -7.9602      1.00000
      4      -5.0173      1.00000
      5      -1.7667      1.00000
      6       2.4514      1.01836
      7       4.5297     -0.00000
      8       6.5693     -0.00000
      9       6.7208     -0.00000
     10      10.7315      0.00000
     11      11.0048      0.00000
     12      15.5051      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9145      1.00000
      2      -9.4586      1.00000
      3      -7.4916      1.00000
      4      -4.5429      1.00000
      5      -1.3068      1.00000
      6       2.8696     -0.03441
      7       4.9187     -0.00000
      8       6.9467     -0.00000
      9       7.0894     -0.00000
     10      10.6457      0.00000
     11      11.1391      0.00000
     12      11.3684      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9145      1.00000
      2      -9.4586      1.00000
      3      -7.4916      1.00000
      4      -4.5429      1.00000
      5      -1.3068      1.00000
      6       2.8696     -0.03441
      7       4.9187     -0.00000
      8       6.9467     -0.00000
      9       7.0894     -0.00000
     10      10.6457      0.00000
     11      11.1391      0.00000
     12      11.3684      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9145      1.00000
      2      -9.4586      1.00000
      3      -7.4916      1.00000
      4      -4.5429      1.00000
      5      -1.3068      1.00000
      6       2.8696     -0.03441
      7       4.9187     -0.00000
      8       6.9467     -0.00000
      9       7.0894     -0.00000
     10      10.6457      0.00000
     11      11.1391      0.00000
     12      11.3684      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5111      1.00000
      2      -8.0501      1.00000
      3      -6.0832      1.00000
      4      -3.1215      1.00000
      5       0.0659      1.00000
      6       3.9748     -0.00000
      7       5.4219     -0.00000
      8       6.2219     -0.00000
      9       6.8316     -0.00000
     10       8.0998      0.00000
     11       8.2518      0.00000
     12       8.6630      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5111      1.00000
      2      -8.0501      1.00000
      3      -6.0832      1.00000
      4      -3.1215      1.00000
      5       0.0659      1.00000
      6       3.9748     -0.00000
      7       5.4219     -0.00000
      8       6.2219     -0.00000
      9       6.8316     -0.00000
     10       8.0998      0.00000
     11       8.2518      0.00000
     12       8.6630      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5111      1.00000
      2      -8.0501      1.00000
      3      -6.0832      1.00000
      4      -3.1215      1.00000
      5       0.0659      1.00000
      6       3.9748     -0.00000
      7       5.4219     -0.00000
      8       6.2219     -0.00000
      9       6.8316     -0.00000
     10       8.0998      0.00000
     11       8.2518      0.00000
     12       8.6630      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1634      1.00000
      2      -5.6936      1.00000
      3      -3.7345      1.00000
      4      -0.8615      1.00000
      5       0.3908      1.00000
      6       1.8781      1.00000
      7       2.6280      0.55157
      8       3.8472     -0.00000
      9       6.1540     -0.00000
     10       6.6776     -0.00000
     11       8.0644     -0.00000
     12       9.2300      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1634      1.00000
      2      -5.6936      1.00000
      3      -3.7345      1.00000
      4      -0.8615      1.00000
      5       0.3908      1.00000
      6       1.8781      1.00000
      7       2.6280      0.55157
      8       3.8472     -0.00000
      9       6.1540     -0.00000
     10       6.6776     -0.00000
     11       8.0644     -0.00000
     12       9.2299      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1634      1.00000
      2      -5.6936      1.00000
      3      -3.7345      1.00000
      4      -0.8615      1.00000
      5       0.3908      1.00000
      6       1.8781      1.00000
      7       2.6280      0.55157
      8       3.8472     -0.00000
      9       6.1540     -0.00000
     10       6.6776     -0.00000
     11       8.0644     -0.00000
     12       9.2299      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8813      1.00000
      2      -3.8350      1.00000
      3      -2.4672      1.00000
      4      -2.3755      1.00000
      5      -0.7689      1.00000
      6       0.0613      1.00000
      7       2.4624      1.00935
      8       2.9246     -0.03099
      9       5.3201     -0.00000
     10       5.8161     -0.00000
     11       8.6508      0.00000
     12       9.1556      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8813      1.00000
      2      -3.8350      1.00000
      3      -2.4672      1.00000
      4      -2.3755      1.00000
      5      -0.7689      1.00000
      6       0.0613      1.00000
      7       2.4624      1.00935
      8       2.9246     -0.03099
      9       5.3201     -0.00000
     10       5.8161     -0.00000
     11       8.6508      0.00000
     12       9.1559      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8813      1.00000
      2      -3.8350      1.00000
      3      -2.4672      1.00000
      4      -2.3755      1.00000
      5      -0.7689      1.00000
      6       0.0613      1.00000
      7       2.4624      1.00935
      8       2.9246     -0.03099
      9       5.3201     -0.00000
     10       5.8161     -0.00000
     11       8.6508      0.00000
     12       9.1565      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9794      1.00000
      2      -8.5200      1.00000
      3      -6.5531      1.00000
      4      -3.5946      1.00000
      5      -0.3878      1.00000
      6       3.6663     -0.00000
      7       5.6676     -0.00000
      8       7.5681     -0.00000
      9       7.6127     -0.00000
     10       8.6311      0.00000
     11       8.6726      0.00000
     12       9.5792      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9794      1.00000
      2      -8.5200      1.00000
      3      -6.5531      1.00000
      4      -3.5946      1.00000
      5      -0.3878      1.00000
      6       3.6663     -0.00000
      7       5.6676     -0.00000
      8       7.5681     -0.00000
      9       7.6127     -0.00000
     10       8.6311      0.00000
     11       8.6726      0.00000
     12       9.5792      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9794      1.00000
      2      -8.5200      1.00000
      3      -6.5531      1.00000
      4      -3.5946      1.00000
      5      -0.3878      1.00000
      6       3.6663     -0.00000
      7       5.6676     -0.00000
      8       7.5681     -0.00000
      9       7.6127     -0.00000
     10       8.6311      0.00000
     11       8.6726      0.00000
     12       9.5793      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1055      1.00000
      2      -6.6372      1.00000
      3      -4.6723      1.00000
      4      -1.7151      1.00000
      5       1.3649      1.00000
      6       3.1845     -0.00041
      7       4.5861     -0.00000
      8       5.4056     -0.00000
      9       6.3493     -0.00000
     10       6.6824     -0.00000
     11       7.4090     -0.00000
     12       8.0382     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1055      1.00000
      2      -6.6372      1.00000
      3      -4.6723      1.00000
      4      -1.7151      1.00000
      5       1.3649      1.00000
      6       3.1845     -0.00041
      7       4.5861     -0.00000
      8       5.4056     -0.00000
      9       6.3493     -0.00000
     10       6.6824     -0.00000
     11       7.4090     -0.00000
     12       8.0382     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1055      1.00000
      2      -6.6372      1.00000
      3      -4.6723      1.00000
      4      -1.7151      1.00000
      5       1.3649      1.00000
      6       3.1845     -0.00041
      7       4.5861     -0.00000
      8       5.4056     -0.00000
      9       6.3493     -0.00000
     10       6.6824     -0.00000
     11       7.4090     -0.00000
     12       8.0382     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1055      1.00000
      2      -6.6372      1.00000
      3      -4.6723      1.00000
      4      -1.7151      1.00000
      5       1.3649      1.00000
      6       3.1845     -0.00041
      7       4.5861     -0.00000
      8       5.4056     -0.00000
      9       6.3493     -0.00000
     10       6.6824     -0.00000
     11       7.4090     -0.00000
     12       8.0382     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1055      1.00000
      2      -6.6372      1.00000
      3      -4.6723      1.00000
      4      -1.7151      1.00000
      5       1.3649      1.00000
      6       3.1845     -0.00041
      7       4.5861     -0.00000
      8       5.4056     -0.00000
      9       6.3493     -0.00000
     10       6.6824     -0.00000
     11       7.4090     -0.00000
     12       8.0382     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1055      1.00000
      2      -6.6372      1.00000
      3      -4.6723      1.00000
      4      -1.7151      1.00000
      5       1.3649      1.00000
      6       3.1845     -0.00041
      7       4.5861     -0.00000
      8       5.4056     -0.00000
      9       6.3493     -0.00000
     10       6.6824     -0.00000
     11       7.4090     -0.00000
     12       8.0382     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2809      1.00000
      2      -3.8063      1.00000
      3      -1.8987      1.00000
      4      -1.5321      1.00000
      5      -0.1158      1.00000
      6       1.2840      1.00000
      7       2.1168      1.00068
      8       4.1799     -0.00000
      9       4.7699     -0.00000
     10       5.8586     -0.00000
     11       7.1005     -0.00000
     12       7.8093     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2809      1.00000
      2      -3.8063      1.00000
      3      -1.8987      1.00000
      4      -1.5321      1.00000
      5      -0.1158      1.00000
      6       1.2840      1.00000
      7       2.1168      1.00068
      8       4.1799     -0.00000
      9       4.7699     -0.00000
     10       5.8586     -0.00000
     11       7.1005     -0.00000
     12       7.8093     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2809      1.00000
      2      -3.8063      1.00000
      3      -1.8987      1.00000
      4      -1.5321      1.00000
      5      -0.1158      1.00000
      6       1.2840      1.00000
      7       2.1168      1.00068
      8       4.1799     -0.00000
      9       4.7699     -0.00000
     10       5.8586     -0.00000
     11       7.1005     -0.00000
     12       7.8093     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2809      1.00000
      2      -3.8063      1.00000
      3      -1.8987      1.00000
      4      -1.5321      1.00000
      5      -0.1158      1.00000
      6       1.2840      1.00000
      7       2.1168      1.00068
      8       4.1799     -0.00000
      9       4.7699     -0.00000
     10       5.8586     -0.00000
     11       7.1005     -0.00000
     12       7.8093     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2809      1.00000
      2      -3.8063      1.00000
      3      -1.8987      1.00000
      4      -1.5321      1.00000
      5      -0.1158      1.00000
      6       1.2840      1.00000
      7       2.1168      1.00068
      8       4.1799     -0.00000
      9       4.7699     -0.00000
     10       5.8586     -0.00000
     11       7.1005     -0.00000
     12       7.8093     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2809      1.00000
      2      -3.8063      1.00000
      3      -1.8987      1.00000
      4      -1.5321      1.00000
      5      -0.1158      1.00000
      6       1.2840      1.00000
      7       2.1168      1.00068
      8       4.1799     -0.00000
      9       4.7699     -0.00000
     10       5.8586     -0.00000
     11       7.1005     -0.00000
     12       7.8093     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7581      1.00000
      2      -4.2762      1.00000
      3      -2.3335      1.00000
      4       0.4290      1.00000
      5       1.5461      1.00000
      6       1.8596      1.00000
      7       3.1098     -0.00222
      8       3.3751     -0.00000
      9       4.0953     -0.00000
     10       4.8325     -0.00000
     11       5.6618     -0.00000
     12       7.4501     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7581      1.00000
      2      -4.2762      1.00000
      3      -2.3335      1.00000
      4       0.4290      1.00000
      5       1.5461      1.00000
      6       1.8596      1.00000
      7       3.1098     -0.00222
      8       3.3751     -0.00000
      9       4.0953     -0.00000
     10       4.8325     -0.00000
     11       5.6618     -0.00000
     12       7.4501     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7581      1.00000
      2      -4.2762      1.00000
      3      -2.3335      1.00000
      4       0.4290      1.00000
      5       1.5461      1.00000
      6       1.8596      1.00000
      7       3.1098     -0.00222
      8       3.3751     -0.00000
      9       4.0953     -0.00000
     10       4.8325     -0.00000
     11       5.6618     -0.00000
     12       7.4501     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5007      1.00000
      2      -2.4429      1.00000
      3      -1.0527      1.00000
      4      -1.0017      1.00000
      5       0.5437      1.00000
      6       1.1702      1.00000
      7       1.4094      1.00000
      8       2.4784      0.99229
      9       4.2290     -0.00000
     10       4.3424     -0.00000
     11       5.0829     -0.00000
     12       6.6812     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5007      1.00000
      2      -2.4429      1.00000
      3      -1.0527      1.00000
      4      -1.0017      1.00000
      5       0.5437      1.00000
      6       1.1702      1.00000
      7       1.4094      1.00000
      8       2.4784      0.99229
      9       4.2290     -0.00000
     10       4.3424     -0.00000
     11       5.0829     -0.00000
     12       6.6812     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5007      1.00000
      2      -2.4429      1.00000
      3      -1.0527      1.00000
      4      -1.0017      1.00000
      5       0.5437      1.00000
      6       1.1702      1.00000
      7       1.4094      1.00000
      8       2.4784      0.99229
      9       4.2290     -0.00000
     10       4.3424     -0.00000
     11       5.0829     -0.00000
     12       6.6812     -0.00000
 Fermi energy:         2.6400764575

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3818      1.00000
      2      -9.9272      1.00000
      3      -7.9602      1.00000
      4      -5.0173      1.00000
      5      -1.7667      1.00000
      6       2.4514      1.01836
      7       4.5297     -0.00000
      8       6.5693     -0.00000
      9       6.7208     -0.00000
     10      10.7315      0.00000
     11      11.0048      0.00000
     12      15.5407      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9145      1.00000
      2      -9.4586      1.00000
      3      -7.4916      1.00000
      4      -4.5429      1.00000
      5      -1.3068      1.00000
      6       2.8696     -0.03441
      7       4.9187     -0.00000
      8       6.9467     -0.00000
      9       7.0894     -0.00000
     10      10.6457      0.00000
     11      11.1391      0.00000
     12      11.3684      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9145      1.00000
      2      -9.4586      1.00000
      3      -7.4916      1.00000
      4      -4.5429      1.00000
      5      -1.3068      1.00000
      6       2.8696     -0.03441
      7       4.9187     -0.00000
      8       6.9467     -0.00000
      9       7.0894     -0.00000
     10      10.6457      0.00000
     11      11.1391      0.00000
     12      11.3684      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9145      1.00000
      2      -9.4586      1.00000
      3      -7.4916      1.00000
      4      -4.5429      1.00000
      5      -1.3068      1.00000
      6       2.8696     -0.03441
      7       4.9187     -0.00000
      8       6.9467     -0.00000
      9       7.0894     -0.00000
     10      10.6457      0.00000
     11      11.1391      0.00000
     12      11.3684      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5111      1.00000
      2      -8.0501      1.00000
      3      -6.0832      1.00000
      4      -3.1215      1.00000
      5       0.0659      1.00000
      6       3.9748     -0.00000
      7       5.4219     -0.00000
      8       6.2219     -0.00000
      9       6.8316     -0.00000
     10       8.0998      0.00000
     11       8.2518      0.00000
     12       8.6630      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5111      1.00000
      2      -8.0501      1.00000
      3      -6.0832      1.00000
      4      -3.1215      1.00000
      5       0.0659      1.00000
      6       3.9748     -0.00000
      7       5.4219     -0.00000
      8       6.2219     -0.00000
      9       6.8316     -0.00000
     10       8.0998      0.00000
     11       8.2518      0.00000
     12       8.6630      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5111      1.00000
      2      -8.0501      1.00000
      3      -6.0832      1.00000
      4      -3.1215      1.00000
      5       0.0659      1.00000
      6       3.9748     -0.00000
      7       5.4219     -0.00000
      8       6.2219     -0.00000
      9       6.8316     -0.00000
     10       8.0998      0.00000
     11       8.2518      0.00000
     12       8.6630      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1634      1.00000
      2      -5.6936      1.00000
      3      -3.7345      1.00000
      4      -0.8615      1.00000
      5       0.3908      1.00000
      6       1.8781      1.00000
      7       2.6280      0.55158
      8       3.8472     -0.00000
      9       6.1540     -0.00000
     10       6.6776     -0.00000
     11       8.0644     -0.00000
     12       9.2299      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1634      1.00000
      2      -5.6936      1.00000
      3      -3.7345      1.00000
      4      -0.8615      1.00000
      5       0.3908      1.00000
      6       1.8781      1.00000
      7       2.6280      0.55158
      8       3.8472     -0.00000
      9       6.1540     -0.00000
     10       6.6776     -0.00000
     11       8.0644     -0.00000
     12       9.2299      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1634      1.00000
      2      -5.6936      1.00000
      3      -3.7345      1.00000
      4      -0.8615      1.00000
      5       0.3908      1.00000
      6       1.8781      1.00000
      7       2.6280      0.55158
      8       3.8472     -0.00000
      9       6.1540     -0.00000
     10       6.6776     -0.00000
     11       8.0644     -0.00000
     12       9.2299      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8813      1.00000
      2      -3.8350      1.00000
      3      -2.4672      1.00000
      4      -2.3755      1.00000
      5      -0.7689      1.00000
      6       0.0613      1.00000
      7       2.4624      1.00935
      8       2.9246     -0.03099
      9       5.3201     -0.00000
     10       5.8161     -0.00000
     11       8.6508      0.00000
     12       9.1560      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8813      1.00000
      2      -3.8350      1.00000
      3      -2.4672      1.00000
      4      -2.3755      1.00000
      5      -0.7689      1.00000
      6       0.0613      1.00000
      7       2.4624      1.00935
      8       2.9246     -0.03099
      9       5.3201     -0.00000
     10       5.8161     -0.00000
     11       8.6508      0.00000
     12       9.1559      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8813      1.00000
      2      -3.8350      1.00000
      3      -2.4672      1.00000
      4      -2.3755      1.00000
      5      -0.7689      1.00000
      6       0.0613      1.00000
      7       2.4624      1.00935
      8       2.9246     -0.03099
      9       5.3201     -0.00000
     10       5.8161     -0.00000
     11       8.6508      0.00000
     12       9.1559      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9794      1.00000
      2      -8.5200      1.00000
      3      -6.5531      1.00000
      4      -3.5946      1.00000
      5      -0.3878      1.00000
      6       3.6663     -0.00000
      7       5.6676     -0.00000
      8       7.5681     -0.00000
      9       7.6127     -0.00000
     10       8.6311      0.00000
     11       8.6726      0.00000
     12       9.5792      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9794      1.00000
      2      -8.5200      1.00000
      3      -6.5531      1.00000
      4      -3.5946      1.00000
      5      -0.3878      1.00000
      6       3.6663     -0.00000
      7       5.6676     -0.00000
      8       7.5681     -0.00000
      9       7.6127     -0.00000
     10       8.6311      0.00000
     11       8.6726      0.00000
     12       9.5792      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9794      1.00000
      2      -8.5200      1.00000
      3      -6.5531      1.00000
      4      -3.5946      1.00000
      5      -0.3878      1.00000
      6       3.6663     -0.00000
      7       5.6676     -0.00000
      8       7.5681     -0.00000
      9       7.6127     -0.00000
     10       8.6311      0.00000
     11       8.6726      0.00000
     12       9.5792      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1055      1.00000
      2      -6.6372      1.00000
      3      -4.6723      1.00000
      4      -1.7151      1.00000
      5       1.3649      1.00000
      6       3.1845     -0.00041
      7       4.5861     -0.00000
      8       5.4056     -0.00000
      9       6.3493     -0.00000
     10       6.6824     -0.00000
     11       7.4090     -0.00000
     12       8.0382     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1055      1.00000
      2      -6.6372      1.00000
      3      -4.6723      1.00000
      4      -1.7151      1.00000
      5       1.3649      1.00000
      6       3.1845     -0.00041
      7       4.5861     -0.00000
      8       5.4056     -0.00000
      9       6.3493     -0.00000
     10       6.6824     -0.00000
     11       7.4090     -0.00000
     12       8.0382     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1055      1.00000
      2      -6.6372      1.00000
      3      -4.6723      1.00000
      4      -1.7151      1.00000
      5       1.3649      1.00000
      6       3.1845     -0.00041
      7       4.5861     -0.00000
      8       5.4056     -0.00000
      9       6.3493     -0.00000
     10       6.6824     -0.00000
     11       7.4090     -0.00000
     12       8.0382     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1055      1.00000
      2      -6.6372      1.00000
      3      -4.6723      1.00000
      4      -1.7151      1.00000
      5       1.3649      1.00000
      6       3.1845     -0.00041
      7       4.5861     -0.00000
      8       5.4056     -0.00000
      9       6.3493     -0.00000
     10       6.6824     -0.00000
     11       7.4090     -0.00000
     12       8.0382     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1055      1.00000
      2      -6.6372      1.00000
      3      -4.6723      1.00000
      4      -1.7151      1.00000
      5       1.3649      1.00000
      6       3.1845     -0.00041
      7       4.5861     -0.00000
      8       5.4056     -0.00000
      9       6.3493     -0.00000
     10       6.6824     -0.00000
     11       7.4090     -0.00000
     12       8.0382     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1055      1.00000
      2      -6.6372      1.00000
      3      -4.6723      1.00000
      4      -1.7151      1.00000
      5       1.3649      1.00000
      6       3.1845     -0.00041
      7       4.5861     -0.00000
      8       5.4056     -0.00000
      9       6.3493     -0.00000
     10       6.6824     -0.00000
     11       7.4090     -0.00000
     12       8.0382     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2809      1.00000
      2      -3.8063      1.00000
      3      -1.8987      1.00000
      4      -1.5321      1.00000
      5      -0.1158      1.00000
      6       1.2840      1.00000
      7       2.1168      1.00068
      8       4.1799     -0.00000
      9       4.7699     -0.00000
     10       5.8586     -0.00000
     11       7.1005     -0.00000
     12       7.8093     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2809      1.00000
      2      -3.8063      1.00000
      3      -1.8987      1.00000
      4      -1.5321      1.00000
      5      -0.1158      1.00000
      6       1.2840      1.00000
      7       2.1168      1.00068
      8       4.1799     -0.00000
      9       4.7699     -0.00000
     10       5.8586     -0.00000
     11       7.1005     -0.00000
     12       7.8093     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2809      1.00000
      2      -3.8063      1.00000
      3      -1.8987      1.00000
      4      -1.5321      1.00000
      5      -0.1158      1.00000
      6       1.2840      1.00000
      7       2.1168      1.00068
      8       4.1799     -0.00000
      9       4.7699     -0.00000
     10       5.8586     -0.00000
     11       7.1005     -0.00000
     12       7.8093     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2809      1.00000
      2      -3.8063      1.00000
      3      -1.8987      1.00000
      4      -1.5321      1.00000
      5      -0.1158      1.00000
      6       1.2840      1.00000
      7       2.1168      1.00068
      8       4.1799     -0.00000
      9       4.7699     -0.00000
     10       5.8586     -0.00000
     11       7.1005     -0.00000
     12       7.8093     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2809      1.00000
      2      -3.8063      1.00000
      3      -1.8987      1.00000
      4      -1.5321      1.00000
      5      -0.1158      1.00000
      6       1.2840      1.00000
      7       2.1168      1.00068
      8       4.1799     -0.00000
      9       4.7699     -0.00000
     10       5.8586     -0.00000
     11       7.1005     -0.00000
     12       7.8093     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2809      1.00000
      2      -3.8063      1.00000
      3      -1.8987      1.00000
      4      -1.5321      1.00000
      5      -0.1158      1.00000
      6       1.2840      1.00000
      7       2.1168      1.00068
      8       4.1799     -0.00000
      9       4.7699     -0.00000
     10       5.8586     -0.00000
     11       7.1005     -0.00000
     12       7.8093     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7581      1.00000
      2      -4.2762      1.00000
      3      -2.3335      1.00000
      4       0.4290      1.00000
      5       1.5461      1.00000
      6       1.8596      1.00000
      7       3.1098     -0.00222
      8       3.3751     -0.00000
      9       4.0953     -0.00000
     10       4.8325     -0.00000
     11       5.6618     -0.00000
     12       7.4501     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7581      1.00000
      2      -4.2762      1.00000
      3      -2.3335      1.00000
      4       0.4290      1.00000
      5       1.5461      1.00000
      6       1.8596      1.00000
      7       3.1098     -0.00222
      8       3.3751     -0.00000
      9       4.0953     -0.00000
     10       4.8325     -0.00000
     11       5.6618     -0.00000
     12       7.4501     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7581      1.00000
      2      -4.2762      1.00000
      3      -2.3335      1.00000
      4       0.4290      1.00000
      5       1.5461      1.00000
      6       1.8596      1.00000
      7       3.1098     -0.00222
      8       3.3751     -0.00000
      9       4.0953     -0.00000
     10       4.8325     -0.00000
     11       5.6618     -0.00000
     12       7.4501     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5007      1.00000
      2      -2.4429      1.00000
      3      -1.0527      1.00000
      4      -1.0017      1.00000
      5       0.5437      1.00000
      6       1.1702      1.00000
      7       1.4094      1.00000
      8       2.4784      0.99229
      9       4.2290     -0.00000
     10       4.3424     -0.00000
     11       5.0829     -0.00000
     12       6.6812     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5007      1.00000
      2      -2.4429      1.00000
      3      -1.0527      1.00000
      4      -1.0017      1.00000
      5       0.5437      1.00000
      6       1.1702      1.00000
      7       1.4094      1.00000
      8       2.4784      0.99229
      9       4.2290     -0.00000
     10       4.3424     -0.00000
     11       5.0829     -0.00000
     12       6.6812     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5007      1.00000
      2      -2.4429      1.00000
      3      -1.0527      1.00000
      4      -1.0017      1.00000
      5       0.5437      1.00000
      6       1.1702      1.00000
      7       1.4094      1.00000
      8       2.4784      0.99229
      9       4.2290     -0.00000
     10       4.3424     -0.00000
     11       5.0829     -0.00000
     12       6.6812     -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
  8.081  13.796   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.796  23.544   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.081  13.796   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.796  23.544   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
118.152 -63.093   0.000  -0.458   0.000  -0.000   0.035  -0.000
-63.093  33.692  -0.000   0.235  -0.000   0.000  -0.017   0.000
  0.000  -0.000   2.111   0.000  -0.000  -0.327  -0.000   0.000
 -0.458   0.235   0.000   1.623   0.000  -0.000  -0.250  -0.000
  0.000  -0.000  -0.000   0.000   2.111   0.000  -0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
  0.035  -0.017  -0.000  -0.250  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.4532: real time     29.5572
    FORNL :  cpu time      0.1781: real time      0.1794
    FORCOR:  cpu time      1.1966: real time      1.1994
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.169E-06 0.160E-07 0.158E+03   0.425E-13 0.236E-13 -.157E+03   -.327E-06 -.108E-06 -.794E+00
   0.221E-06 0.166E-06 0.551E+02   -.157E-12 -.872E-13 -.543E+02   -.177E-06 -.119E-06 -.790E+00
   -.191E-06 -.445E-06 -.549E+02   0.158E-12 0.867E-13 0.541E+02   0.208E-06 0.440E-06 0.752E+00
   0.923E-09 0.158E-06 -.158E+03   -.399E-13 -.238E-13 0.157E+03   0.133E-06 -.842E-07 0.840E+00
 -----------------------------------------------------------------------------------------------
   0.125E-05 0.492E-06 -.225E-01   0.416E-14 -.674E-15 0.000E+00   -.162E-06 0.130E-06 0.717E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.039496
      1.42873      0.82488      2.34657        -0.000000     -0.000000     -0.010036
      2.85746      1.64976      4.58522         0.000001      0.000000     -0.022133
      0.00000      0.00000      6.92501         0.000000      0.000000     -0.007327
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001     -0.014964


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98124735 eV

  energy  without entropy=      -10.98167154  energy(sigma->0) =      -10.98138875
 
 d Force = 0.9628961E-05[-0.217E-04, 0.410E-04]  d Energy = 0.2906072E-04-0.194E-04
 d Force =-0.2840198E+00[-0.284E+00,-0.284E+00]  d Ewald  =-0.2840198E+00 0.877E-08


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


    POTLOK:  cpu time      1.1977: real time      1.2006


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.311E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.4598
 eigenvalue spectrum of G is  3.4559  1.4636


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


    WAVPRE:  cpu time      0.0036: real time      0.0458
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0167: real time      0.0168
    POTLOK:  cpu time      1.1997: real time      1.2026
    EDDIAG:  cpu time     40.2514: real time     40.3961
    CHARGE:  cpu time      0.0740: real time      0.0743
 writing wavefunctions
     LOOP+:  cpu time    446.3227: real time    448.1690


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


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7919: real time      0.7935
    TRIAL :  cpu time     40.3069: real time     40.4514
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.5853: real time     41.8090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6441281E-03  (-0.1334875E-02)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0010776 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.57018883
  -Hartree energ DENC   =      -526.72944938
  -exchange      EXHF   =        26.68824619
  -V(xc)+E(xc)   XCENC  =       -66.84129232
  PAW double counting   =     82217.80595871   -82137.05098231
  entropy T*S    EENTRO =         0.00047343
  eigenvalues    EBANDS =       -34.33316145
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98059512 eV

  energy without entropy =      -10.98106855  energy(sigma->0) =      -10.98075293
  exchange ACFDT corr.  =        -0.00148257  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4090: real time      0.4101
    SETDIJ:  cpu time      0.7906: real time      0.7922
    TRIAL :  cpu time     40.3700: real time     40.5161
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     41.6460: real time     41.7953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4707777E-03  (-0.3468899E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0010768 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.57018883
  -Hartree energ DENC   =      -526.82855765
  -exchange      EXHF   =        26.68896327
  -V(xc)+E(xc)   XCENC  =       -66.84104319
  PAW double counting   =     82217.29428771   -82136.53934729
  entropy T*S    EENTRO =         0.00048319
  eigenvalues    EBANDS =       -34.23546415
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98106590 eV

  energy without entropy =      -10.98154909  energy(sigma->0) =      -10.98122696
  exchange ACFDT corr.  =        -0.00147811  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4092: real time      0.4103
    SETDIJ:  cpu time      0.7920: real time      0.7937
    TRIAL :  cpu time     40.4457: real time     40.5914
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.7232: real time     41.8721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7763191E-07  (-0.4102644E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0010748 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.57018883
  -Hartree energ DENC   =      -526.90660970
  -exchange      EXHF   =        26.68960544
  -V(xc)+E(xc)   XCENC  =       -66.84081716
  PAW double counting   =     82217.59678810   -82136.84184853
  entropy T*S    EENTRO =         0.00048777
  eigenvalues    EBANDS =       -34.15828915
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98106582 eV

  energy without entropy =      -10.98155359  energy(sigma->0) =      -10.98122841
  exchange ACFDT corr.  =        -0.00147366  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4106
    SETDIJ:  cpu time      0.7912: real time      0.7929
    TRIAL :  cpu time     40.3956: real time     40.5421
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     41.6726: real time     41.8223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1877191E-03  (-0.1520744E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0010721 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.57018883
  -Hartree energ DENC   =      -526.92108376
  -exchange      EXHF   =        26.68985345
  -V(xc)+E(xc)   XCENC  =       -66.84073152
  PAW double counting   =     82218.35077988   -82137.59582900
  entropy T*S    EENTRO =         0.00048737
  eigenvalues    EBANDS =       -34.14435235
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98125354 eV

  energy without entropy =      -10.98174091  energy(sigma->0) =      -10.98141600
  exchange ACFDT corr.  =        -0.00147138  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4092: real time      0.4105
    SETDIJ:  cpu time      0.7917: real time      0.7935
    TRIAL :  cpu time     40.3527: real time     40.4991
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     41.6299: real time     41.7797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8564458E-05  (-0.1125215E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0010698 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.57018883
  -Hartree energ DENC   =      -526.89550977
  -exchange      EXHF   =        26.68979087
  -V(xc)+E(xc)   XCENC  =       -66.84075627
  PAW double counting   =     82219.27426365   -82138.51930885
  entropy T*S    EENTRO =         0.00048495
  eigenvalues    EBANDS =       -34.16983395
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98124498 eV

  energy without entropy =      -10.98172993  energy(sigma->0) =      -10.98140663
  exchange ACFDT corr.  =        -0.00147135  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4101
    SETDIJ:  cpu time      0.7914: real time      0.7931
    TRIAL :  cpu time     40.3853: real time     40.5320
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     41.6613: real time     41.8113

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5895540E-04  (-0.8181273E-05)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0010684 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.57018883
  -Hartree energ DENC   =      -526.87008457
  -exchange      EXHF   =        26.68964572
  -V(xc)+E(xc)   XCENC  =       -66.84080934
  PAW double counting   =     82219.66926972   -82138.91429236
  entropy T*S    EENTRO =         0.00048289
  eigenvalues    EBANDS =       -34.19514003
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98130393 eV

  energy without entropy =      -10.98178682  energy(sigma->0) =      -10.98146489
  exchange ACFDT corr.  =        -0.00147231  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4085: real time      0.4097
    SETDIJ:  cpu time      0.7915: real time      0.7932
    TRIAL :  cpu time     40.1831: real time     40.3280
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     41.4589: real time     41.6071

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2882797E-05  (-0.2973870E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0010679 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.57018883
  -Hartree energ DENC   =      -526.86361736
  -exchange      EXHF   =        26.68956286
  -V(xc)+E(xc)   XCENC  =       -66.84084139
  PAW double counting   =     82219.66234394   -82138.90734823
  entropy T*S    EENTRO =         0.00048183
  eigenvalues    EBANDS =       -34.20150574
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98130105 eV

  energy without entropy =      -10.98178288  energy(sigma->0) =      -10.98146166
  exchange ACFDT corr.  =        -0.00147319  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4090: real time      0.4103
    SETDIJ:  cpu time      0.7922: real time      0.7938
    TRIAL :  cpu time     40.2007: real time     40.3441
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.4779: real time     41.6246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1802331E-04  (-0.5286529E-05)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0010677 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.57018883
  -Hartree energ DENC   =      -526.86977562
  -exchange      EXHF   =        26.68955084
  -V(xc)+E(xc)   XCENC  =       -66.84084864
  PAW double counting   =     82219.22651507   -82138.47152783
  entropy T*S    EENTRO =         0.00048143
  eigenvalues    EBANDS =       -34.19533671
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98131907 eV

  energy without entropy =      -10.98180050  energy(sigma->0) =      -10.98147955
  exchange ACFDT corr.  =        -0.00147364  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7908: real time      0.7925
    TRIAL :  cpu time     40.3018: real time     40.4497
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.2600: real time     40.4103
    CHARGE:  cpu time      0.0742: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     81.8376: real time     82.1389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6171836E-06  (-0.7815720E-05)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0010676 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.57018883
  -Hartree energ DENC   =      -526.87599116
  -exchange      EXHF   =        26.68957247
  -V(xc)+E(xc)   XCENC  =       -66.84084601
  PAW double counting   =     82218.73078515   -82137.97581353
  entropy T*S    EENTRO =         0.00048131
  eigenvalues    EBANDS =       -34.18912225
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98131969 eV

  energy without entropy =      -10.98180100  energy(sigma->0) =      -10.98148012
  exchange ACFDT corr.  =        -0.00147376  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8549


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3068       2 -70.2918       3 -70.2801       4 -70.2826
 
 
 
 E-fermi :   2.6395     XC(G=0):  -4.7548     alpha+bet : -8.1680

 Fermi energy:         2.6394561539

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3839      1.00000
      2      -9.9304      1.00000
      3      -7.9603      1.00000
      4      -5.0158      1.00000
      5      -1.7662      1.00000
      6       2.4538      1.01615
      7       4.5317     -0.00000
      8       6.5696     -0.00000
      9       6.7239     -0.00000
     10      10.7337      0.00000
     11      11.0057      0.00000
     12      15.5034      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9166      1.00000
      2      -9.4617      1.00000
      3      -7.4917      1.00000
      4      -4.5414      1.00000
      5      -1.3063      1.00000
      6       2.8719     -0.03478
      7       4.9206     -0.00000
      8       6.9470     -0.00000
      9       7.0924     -0.00000
     10      10.6446      0.00000
     11      11.1410      0.00000
     12      11.3681      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9166      1.00000
      2      -9.4617      1.00000
      3      -7.4917      1.00000
      4      -4.5414      1.00000
      5      -1.3063      1.00000
      6       2.8719     -0.03478
      7       4.9206     -0.00000
      8       6.9470     -0.00000
      9       7.0924     -0.00000
     10      10.6446      0.00000
     11      11.1410      0.00000
     12      11.3681      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9166      1.00000
      2      -9.4617      1.00000
      3      -7.4917      1.00000
      4      -4.5414      1.00000
      5      -1.3063      1.00000
      6       2.8719     -0.03478
      7       4.9206     -0.00000
      8       6.9470     -0.00000
      9       7.0924     -0.00000
     10      10.6446      0.00000
     11      11.1410      0.00000
     12      11.3681      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5133      1.00000
      2      -8.0533      1.00000
      3      -6.0833      1.00000
      4      -3.1200      1.00000
      5       0.0664      1.00000
      6       3.9765     -0.00000
      7       5.4207     -0.00000
      8       6.2234     -0.00000
      9       6.8287     -0.00000
     10       8.1008      0.00000
     11       8.2530      0.00000
     12       8.6639      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5133      1.00000
      2      -8.0533      1.00000
      3      -6.0833      1.00000
      4      -3.1200      1.00000
      5       0.0664      1.00000
      6       3.9765     -0.00000
      7       5.4207     -0.00000
      8       6.2234     -0.00000
      9       6.8287     -0.00000
     10       8.1008      0.00000
     11       8.2530      0.00000
     12       8.6639      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5133      1.00000
      2      -8.0533      1.00000
      3      -6.0833      1.00000
      4      -3.1200      1.00000
      5       0.0664      1.00000
      6       3.9765     -0.00000
      7       5.4207     -0.00000
      8       6.2234     -0.00000
      9       6.8287     -0.00000
     10       8.1008      0.00000
     11       8.2530      0.00000
     12       8.6639      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1656      1.00000
      2      -5.6969      1.00000
      3      -3.7346      1.00000
      4      -0.8604      1.00000
      5       0.3888      1.00000
      6       1.8758      1.00000
      7       2.6278      0.55038
      8       3.8471     -0.00000
      9       6.1558     -0.00000
     10       6.6792     -0.00000
     11       8.0662     -0.00000
     12       9.2305      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1656      1.00000
      2      -5.6969      1.00000
      3      -3.7346      1.00000
      4      -0.8604      1.00000
      5       0.3888      1.00000
      6       1.8758      1.00000
      7       2.6278      0.55038
      8       3.8471     -0.00000
      9       6.1558     -0.00000
     10       6.6792     -0.00000
     11       8.0662     -0.00000
     12       9.2304      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1656      1.00000
      2      -5.6969      1.00000
      3      -3.7346      1.00000
      4      -0.8604      1.00000
      5       0.3888      1.00000
      6       1.8758      1.00000
      7       2.6278      0.55038
      8       3.8471     -0.00000
      9       6.1558     -0.00000
     10       6.6792     -0.00000
     11       8.0662     -0.00000
     12       9.2304      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8837      1.00000
      2      -3.8369      1.00000
      3      -2.4707      1.00000
      4      -2.3787      1.00000
      5      -0.7694      1.00000
      6       0.0616      1.00000
      7       2.4636      1.00774
      8       2.9263     -0.03057
      9       5.3203     -0.00000
     10       5.8168     -0.00000
     11       8.6531      0.00000
     12       9.1563      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8837      1.00000
      2      -3.8369      1.00000
      3      -2.4707      1.00000
      4      -2.3787      1.00000
      5      -0.7694      1.00000
      6       0.0616      1.00000
      7       2.4636      1.00774
      8       2.9263     -0.03057
      9       5.3203     -0.00000
     10       5.8168     -0.00000
     11       8.6531      0.00000
     12       9.1565      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8837      1.00000
      2      -3.8369      1.00000
      3      -2.4707      1.00000
      4      -2.3787      1.00000
      5      -0.7694      1.00000
      6       0.0616      1.00000
      7       2.4636      1.00774
      8       2.9263     -0.03057
      9       5.3203     -0.00000
     10       5.8168     -0.00000
     11       8.6531      0.00000
     12       9.1569      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9815      1.00000
      2      -8.5232      1.00000
      3      -6.5532      1.00000
      4      -3.5931      1.00000
      5      -0.3874      1.00000
      6       3.6685     -0.00000
      7       5.6694     -0.00000
      8       7.5681     -0.00000
      9       7.6140     -0.00000
     10       8.6299      0.00000
     11       8.6724      0.00000
     12       9.5765      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9815      1.00000
      2      -8.5232      1.00000
      3      -6.5532      1.00000
      4      -3.5931      1.00000
      5      -0.3874      1.00000
      6       3.6685     -0.00000
      7       5.6694     -0.00000
      8       7.5681     -0.00000
      9       7.6140     -0.00000
     10       8.6299      0.00000
     11       8.6724      0.00000
     12       9.5765      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9815      1.00000
      2      -8.5232      1.00000
      3      -6.5532      1.00000
      4      -3.5931      1.00000
      5      -0.3874      1.00000
      6       3.6685     -0.00000
      7       5.6694     -0.00000
      8       7.5681     -0.00000
      9       7.6140     -0.00000
     10       8.6299      0.00000
     11       8.6724      0.00000
     12       9.5764      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1077      1.00000
      2      -6.6405      1.00000
      3      -4.6724      1.00000
      4      -1.7137      1.00000
      5       1.3651      1.00000
      6       3.1828     -0.00043
      7       4.5831     -0.00000
      8       5.4068     -0.00000
      9       6.3490     -0.00000
     10       6.6812     -0.00000
     11       7.4105     -0.00000
     12       8.0358     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1077      1.00000
      2      -6.6405      1.00000
      3      -4.6724      1.00000
      4      -1.7137      1.00000
      5       1.3651      1.00000
      6       3.1828     -0.00043
      7       4.5831     -0.00000
      8       5.4068     -0.00000
      9       6.3490     -0.00000
     10       6.6812     -0.00000
     11       7.4105     -0.00000
     12       8.0358     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1077      1.00000
      2      -6.6405      1.00000
      3      -4.6724      1.00000
      4      -1.7137      1.00000
      5       1.3651      1.00000
      6       3.1828     -0.00043
      7       4.5831     -0.00000
      8       5.4068     -0.00000
      9       6.3490     -0.00000
     10       6.6812     -0.00000
     11       7.4105     -0.00000
     12       8.0358     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1077      1.00000
      2      -6.6405      1.00000
      3      -4.6724      1.00000
      4      -1.7137      1.00000
      5       1.3651      1.00000
      6       3.1828     -0.00043
      7       4.5831     -0.00000
      8       5.4068     -0.00000
      9       6.3490     -0.00000
     10       6.6812     -0.00000
     11       7.4105     -0.00000
     12       8.0358     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1077      1.00000
      2      -6.6405      1.00000
      3      -4.6724      1.00000
      4      -1.7137      1.00000
      5       1.3651      1.00000
      6       3.1828     -0.00043
      7       4.5831     -0.00000
      8       5.4068     -0.00000
      9       6.3490     -0.00000
     10       6.6812     -0.00000
     11       7.4105     -0.00000
     12       8.0358     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1077      1.00000
      2      -6.6405      1.00000
      3      -4.6724      1.00000
      4      -1.7137      1.00000
      5       1.3651      1.00000
      6       3.1828     -0.00043
      7       4.5831     -0.00000
      8       5.4068     -0.00000
      9       6.3490     -0.00000
     10       6.6812     -0.00000
     11       7.4105     -0.00000
     12       8.0358     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2831      1.00000
      2      -3.8097      1.00000
      3      -1.8990      1.00000
      4      -1.5342      1.00000
      5      -0.1187      1.00000
      6       1.2849      1.00000
      7       2.1168      1.00068
      8       4.1802     -0.00000
      9       4.7708     -0.00000
     10       5.8572     -0.00000
     11       7.0986     -0.00000
     12       7.8092     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2831      1.00000
      2      -3.8097      1.00000
      3      -1.8990      1.00000
      4      -1.5342      1.00000
      5      -0.1187      1.00000
      6       1.2849      1.00000
      7       2.1168      1.00068
      8       4.1802     -0.00000
      9       4.7708     -0.00000
     10       5.8572     -0.00000
     11       7.0986     -0.00000
     12       7.8092     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2831      1.00000
      2      -3.8097      1.00000
      3      -1.8990      1.00000
      4      -1.5342      1.00000
      5      -0.1187      1.00000
      6       1.2849      1.00000
      7       2.1168      1.00068
      8       4.1802     -0.00000
      9       4.7708     -0.00000
     10       5.8572     -0.00000
     11       7.0986     -0.00000
     12       7.8092     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2831      1.00000
      2      -3.8097      1.00000
      3      -1.8990      1.00000
      4      -1.5342      1.00000
      5      -0.1187      1.00000
      6       1.2849      1.00000
      7       2.1168      1.00068
      8       4.1802     -0.00000
      9       4.7708     -0.00000
     10       5.8572     -0.00000
     11       7.0986     -0.00000
     12       7.8092     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2831      1.00000
      2      -3.8097      1.00000
      3      -1.8990      1.00000
      4      -1.5342      1.00000
      5      -0.1187      1.00000
      6       1.2849      1.00000
      7       2.1168      1.00068
      8       4.1802     -0.00000
      9       4.7708     -0.00000
     10       5.8572     -0.00000
     11       7.0986     -0.00000
     12       7.8092     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2831      1.00000
      2      -3.8097      1.00000
      3      -1.8990      1.00000
      4      -1.5342      1.00000
      5      -0.1187      1.00000
      6       1.2849      1.00000
      7       2.1168      1.00068
      8       4.1802     -0.00000
      9       4.7708     -0.00000
     10       5.8572     -0.00000
     11       7.0986     -0.00000
     12       7.8092     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7603      1.00000
      2      -4.2796      1.00000
      3      -2.3338      1.00000
      4       0.4297      1.00000
      5       1.5439      1.00000
      6       1.8578      1.00000
      7       3.1070     -0.00233
      8       3.3721     -0.00000
      9       4.0953     -0.00000
     10       4.8320     -0.00000
     11       5.6621     -0.00000
     12       7.4518     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7603      1.00000
      2      -4.2796      1.00000
      3      -2.3338      1.00000
      4       0.4297      1.00000
      5       1.5439      1.00000
      6       1.8578      1.00000
      7       3.1070     -0.00233
      8       3.3721     -0.00000
      9       4.0953     -0.00000
     10       4.8320     -0.00000
     11       5.6621     -0.00000
     12       7.4518     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7603      1.00000
      2      -4.2796      1.00000
      3      -2.3338      1.00000
      4       0.4297      1.00000
      5       1.5439      1.00000
      6       1.8578      1.00000
      7       3.1070     -0.00233
      8       3.3721     -0.00000
      9       4.0953     -0.00000
     10       4.8320     -0.00000
     11       5.6621     -0.00000
     12       7.4518     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5031      1.00000
      2      -2.4449      1.00000
      3      -1.0563      1.00000
      4      -1.0050      1.00000
      5       0.5430      1.00000
      6       1.1681      1.00000
      7       1.4094      1.00000
      8       2.4756      0.99494
      9       4.2301     -0.00000
     10       4.3431     -0.00000
     11       5.0834     -0.00000
     12       6.6815     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5031      1.00000
      2      -2.4449      1.00000
      3      -1.0563      1.00000
      4      -1.0050      1.00000
      5       0.5430      1.00000
      6       1.1681      1.00000
      7       1.4094      1.00000
      8       2.4756      0.99494
      9       4.2301     -0.00000
     10       4.3431     -0.00000
     11       5.0834     -0.00000
     12       6.6815     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5031      1.00000
      2      -2.4449      1.00000
      3      -1.0563      1.00000
      4      -1.0050      1.00000
      5       0.5430      1.00000
      6       1.1681      1.00000
      7       1.4094      1.00000
      8       2.4756      0.99494
      9       4.2301     -0.00000
     10       4.3431     -0.00000
     11       5.0834     -0.00000
     12       6.6815     -0.00000
 Fermi energy:         2.6394561539

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3839      1.00000
      2      -9.9304      1.00000
      3      -7.9603      1.00000
      4      -5.0158      1.00000
      5      -1.7662      1.00000
      6       2.4538      1.01615
      7       4.5317     -0.00000
      8       6.5696     -0.00000
      9       6.7239     -0.00000
     10      10.7337      0.00000
     11      11.0057      0.00000
     12      15.5385      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9166      1.00000
      2      -9.4617      1.00000
      3      -7.4917      1.00000
      4      -4.5414      1.00000
      5      -1.3063      1.00000
      6       2.8719     -0.03478
      7       4.9206     -0.00000
      8       6.9470     -0.00000
      9       7.0924     -0.00000
     10      10.6446      0.00000
     11      11.1410      0.00000
     12      11.3681      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9166      1.00000
      2      -9.4617      1.00000
      3      -7.4917      1.00000
      4      -4.5414      1.00000
      5      -1.3063      1.00000
      6       2.8719     -0.03478
      7       4.9206     -0.00000
      8       6.9470     -0.00000
      9       7.0924     -0.00000
     10      10.6446      0.00000
     11      11.1410      0.00000
     12      11.3681      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9166      1.00000
      2      -9.4617      1.00000
      3      -7.4917      1.00000
      4      -4.5414      1.00000
      5      -1.3063      1.00000
      6       2.8719     -0.03478
      7       4.9206     -0.00000
      8       6.9470     -0.00000
      9       7.0924     -0.00000
     10      10.6446      0.00000
     11      11.1410      0.00000
     12      11.3681      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5133      1.00000
      2      -8.0533      1.00000
      3      -6.0833      1.00000
      4      -3.1200      1.00000
      5       0.0664      1.00000
      6       3.9765     -0.00000
      7       5.4207     -0.00000
      8       6.2234     -0.00000
      9       6.8287     -0.00000
     10       8.1008      0.00000
     11       8.2530      0.00000
     12       8.6639      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5133      1.00000
      2      -8.0533      1.00000
      3      -6.0833      1.00000
      4      -3.1200      1.00000
      5       0.0664      1.00000
      6       3.9765     -0.00000
      7       5.4207     -0.00000
      8       6.2234     -0.00000
      9       6.8287     -0.00000
     10       8.1008      0.00000
     11       8.2530      0.00000
     12       8.6639      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5133      1.00000
      2      -8.0533      1.00000
      3      -6.0833      1.00000
      4      -3.1200      1.00000
      5       0.0664      1.00000
      6       3.9765     -0.00000
      7       5.4207     -0.00000
      8       6.2234     -0.00000
      9       6.8287     -0.00000
     10       8.1008      0.00000
     11       8.2530      0.00000
     12       8.6639      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1656      1.00000
      2      -5.6969      1.00000
      3      -3.7346      1.00000
      4      -0.8604      1.00000
      5       0.3888      1.00000
      6       1.8758      1.00000
      7       2.6278      0.55038
      8       3.8471     -0.00000
      9       6.1558     -0.00000
     10       6.6792     -0.00000
     11       8.0662     -0.00000
     12       9.2304      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1656      1.00000
      2      -5.6969      1.00000
      3      -3.7346      1.00000
      4      -0.8604      1.00000
      5       0.3888      1.00000
      6       1.8758      1.00000
      7       2.6278      0.55038
      8       3.8471     -0.00000
      9       6.1558     -0.00000
     10       6.6792     -0.00000
     11       8.0662     -0.00000
     12       9.2304      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1656      1.00000
      2      -5.6969      1.00000
      3      -3.7346      1.00000
      4      -0.8604      1.00000
      5       0.3888      1.00000
      6       1.8758      1.00000
      7       2.6278      0.55038
      8       3.8471     -0.00000
      9       6.1558     -0.00000
     10       6.6792     -0.00000
     11       8.0662     -0.00000
     12       9.2304      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8837      1.00000
      2      -3.8369      1.00000
      3      -2.4707      1.00000
      4      -2.3787      1.00000
      5      -0.7694      1.00000
      6       0.0616      1.00000
      7       2.4636      1.00774
      8       2.9263     -0.03057
      9       5.3203     -0.00000
     10       5.8168     -0.00000
     11       8.6531      0.00000
     12       9.1566      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8837      1.00000
      2      -3.8369      1.00000
      3      -2.4707      1.00000
      4      -2.3787      1.00000
      5      -0.7694      1.00000
      6       0.0616      1.00000
      7       2.4636      1.00774
      8       2.9263     -0.03057
      9       5.3203     -0.00000
     10       5.8168     -0.00000
     11       8.6531      0.00000
     12       9.1565      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8837      1.00000
      2      -3.8369      1.00000
      3      -2.4707      1.00000
      4      -2.3787      1.00000
      5      -0.7694      1.00000
      6       0.0616      1.00000
      7       2.4636      1.00774
      8       2.9263     -0.03057
      9       5.3203     -0.00000
     10       5.8168     -0.00000
     11       8.6531      0.00000
     12       9.1565      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9815      1.00000
      2      -8.5232      1.00000
      3      -6.5532      1.00000
      4      -3.5931      1.00000
      5      -0.3874      1.00000
      6       3.6685     -0.00000
      7       5.6694     -0.00000
      8       7.5681     -0.00000
      9       7.6140     -0.00000
     10       8.6299      0.00000
     11       8.6724      0.00000
     12       9.5765      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9815      1.00000
      2      -8.5232      1.00000
      3      -6.5532      1.00000
      4      -3.5931      1.00000
      5      -0.3874      1.00000
      6       3.6685     -0.00000
      7       5.6694     -0.00000
      8       7.5681     -0.00000
      9       7.6140     -0.00000
     10       8.6299      0.00000
     11       8.6724      0.00000
     12       9.5765      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9815      1.00000
      2      -8.5232      1.00000
      3      -6.5532      1.00000
      4      -3.5931      1.00000
      5      -0.3874      1.00000
      6       3.6685     -0.00000
      7       5.6694     -0.00000
      8       7.5681     -0.00000
      9       7.6140     -0.00000
     10       8.6299      0.00000
     11       8.6724      0.00000
     12       9.5765      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1077      1.00000
      2      -6.6405      1.00000
      3      -4.6724      1.00000
      4      -1.7137      1.00000
      5       1.3651      1.00000
      6       3.1828     -0.00043
      7       4.5831     -0.00000
      8       5.4068     -0.00000
      9       6.3490     -0.00000
     10       6.6812     -0.00000
     11       7.4105     -0.00000
     12       8.0358     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1077      1.00000
      2      -6.6405      1.00000
      3      -4.6724      1.00000
      4      -1.7137      1.00000
      5       1.3651      1.00000
      6       3.1828     -0.00043
      7       4.5831     -0.00000
      8       5.4068     -0.00000
      9       6.3490     -0.00000
     10       6.6812     -0.00000
     11       7.4105     -0.00000
     12       8.0358     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1077      1.00000
      2      -6.6405      1.00000
      3      -4.6724      1.00000
      4      -1.7137      1.00000
      5       1.3651      1.00000
      6       3.1828     -0.00043
      7       4.5831     -0.00000
      8       5.4068     -0.00000
      9       6.3490     -0.00000
     10       6.6812     -0.00000
     11       7.4105     -0.00000
     12       8.0358     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1077      1.00000
      2      -6.6405      1.00000
      3      -4.6724      1.00000
      4      -1.7137      1.00000
      5       1.3651      1.00000
      6       3.1828     -0.00043
      7       4.5831     -0.00000
      8       5.4068     -0.00000
      9       6.3490     -0.00000
     10       6.6812     -0.00000
     11       7.4105     -0.00000
     12       8.0358     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1077      1.00000
      2      -6.6405      1.00000
      3      -4.6724      1.00000
      4      -1.7137      1.00000
      5       1.3651      1.00000
      6       3.1828     -0.00043
      7       4.5831     -0.00000
      8       5.4068     -0.00000
      9       6.3490     -0.00000
     10       6.6812     -0.00000
     11       7.4105     -0.00000
     12       8.0358     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1077      1.00000
      2      -6.6405      1.00000
      3      -4.6724      1.00000
      4      -1.7137      1.00000
      5       1.3651      1.00000
      6       3.1828     -0.00043
      7       4.5831     -0.00000
      8       5.4068     -0.00000
      9       6.3490     -0.00000
     10       6.6812     -0.00000
     11       7.4105     -0.00000
     12       8.0358     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2831      1.00000
      2      -3.8097      1.00000
      3      -1.8990      1.00000
      4      -1.5342      1.00000
      5      -0.1187      1.00000
      6       1.2849      1.00000
      7       2.1168      1.00068
      8       4.1802     -0.00000
      9       4.7708     -0.00000
     10       5.8572     -0.00000
     11       7.0986     -0.00000
     12       7.8092     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2831      1.00000
      2      -3.8097      1.00000
      3      -1.8990      1.00000
      4      -1.5342      1.00000
      5      -0.1187      1.00000
      6       1.2849      1.00000
      7       2.1168      1.00068
      8       4.1802     -0.00000
      9       4.7708     -0.00000
     10       5.8572     -0.00000
     11       7.0986     -0.00000
     12       7.8092     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2831      1.00000
      2      -3.8097      1.00000
      3      -1.8990      1.00000
      4      -1.5342      1.00000
      5      -0.1187      1.00000
      6       1.2849      1.00000
      7       2.1168      1.00068
      8       4.1802     -0.00000
      9       4.7708     -0.00000
     10       5.8572     -0.00000
     11       7.0986     -0.00000
     12       7.8092     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2831      1.00000
      2      -3.8097      1.00000
      3      -1.8990      1.00000
      4      -1.5342      1.00000
      5      -0.1187      1.00000
      6       1.2849      1.00000
      7       2.1168      1.00068
      8       4.1802     -0.00000
      9       4.7708     -0.00000
     10       5.8572     -0.00000
     11       7.0986     -0.00000
     12       7.8092     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2831      1.00000
      2      -3.8097      1.00000
      3      -1.8990      1.00000
      4      -1.5342      1.00000
      5      -0.1187      1.00000
      6       1.2849      1.00000
      7       2.1168      1.00068
      8       4.1802     -0.00000
      9       4.7708     -0.00000
     10       5.8572     -0.00000
     11       7.0986     -0.00000
     12       7.8092     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2831      1.00000
      2      -3.8097      1.00000
      3      -1.8990      1.00000
      4      -1.5342      1.00000
      5      -0.1187      1.00000
      6       1.2849      1.00000
      7       2.1168      1.00068
      8       4.1802     -0.00000
      9       4.7708     -0.00000
     10       5.8572     -0.00000
     11       7.0986     -0.00000
     12       7.8092     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7603      1.00000
      2      -4.2796      1.00000
      3      -2.3338      1.00000
      4       0.4297      1.00000
      5       1.5439      1.00000
      6       1.8578      1.00000
      7       3.1070     -0.00233
      8       3.3721     -0.00000
      9       4.0953     -0.00000
     10       4.8320     -0.00000
     11       5.6621     -0.00000
     12       7.4518     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7603      1.00000
      2      -4.2796      1.00000
      3      -2.3338      1.00000
      4       0.4297      1.00000
      5       1.5439      1.00000
      6       1.8578      1.00000
      7       3.1070     -0.00233
      8       3.3721     -0.00000
      9       4.0953     -0.00000
     10       4.8320     -0.00000
     11       5.6621     -0.00000
     12       7.4518     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7603      1.00000
      2      -4.2796      1.00000
      3      -2.3338      1.00000
      4       0.4297      1.00000
      5       1.5439      1.00000
      6       1.8578      1.00000
      7       3.1070     -0.00233
      8       3.3721     -0.00000
      9       4.0953     -0.00000
     10       4.8320     -0.00000
     11       5.6621     -0.00000
     12       7.4518     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5031      1.00000
      2      -2.4449      1.00000
      3      -1.0563      1.00000
      4      -1.0050      1.00000
      5       0.5430      1.00000
      6       1.1681      1.00000
      7       1.4094      1.00000
      8       2.4756      0.99494
      9       4.2301     -0.00000
     10       4.3431     -0.00000
     11       5.0834     -0.00000
     12       6.6815     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5031      1.00000
      2      -2.4449      1.00000
      3      -1.0563      1.00000
      4      -1.0050      1.00000
      5       0.5430      1.00000
      6       1.1681      1.00000
      7       1.4094      1.00000
      8       2.4756      0.99494
      9       4.2301     -0.00000
     10       4.3431     -0.00000
     11       5.0834     -0.00000
     12       6.6815     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5031      1.00000
      2      -2.4449      1.00000
      3      -1.0563      1.00000
      4      -1.0050      1.00000
      5       0.5430      1.00000
      6       1.1681      1.00000
      7       1.4094      1.00000
      8       2.4756      0.99494
      9       4.2301     -0.00000
     10       4.3431     -0.00000
     11       5.0834     -0.00000
     12       6.6815     -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
  8.082  13.796  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.796  23.545  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.082  13.796  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.796  23.545  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
118.150 -63.093   0.000  -0.451   0.000  -0.000   0.033  -0.000
-63.093  33.693  -0.000   0.231  -0.000   0.000  -0.016   0.000
  0.000  -0.000   2.112   0.000  -0.000  -0.328  -0.000   0.000
 -0.451   0.231   0.000   1.626   0.000  -0.000  -0.250  -0.000
  0.000  -0.000  -0.000   0.000   2.112   0.000  -0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
  0.033  -0.016  -0.000  -0.250  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.4262: real time     29.5313
    FORNL :  cpu time      0.1786: real time      0.1798
    FORCOR:  cpu time      1.1962: real time      1.1987
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.866E-07 0.756E-07 0.158E+03   0.483E-13 0.274E-13 -.157E+03   -.289E-06 -.200E-06 -.809E+00
   0.708E-07 0.105E-06 0.550E+02   -.164E-12 -.936E-13 -.543E+02   -.194E-06 -.178E-06 -.773E+00
   0.974E-07 0.544E-07 -.549E+02   0.163E-12 0.905E-13 0.542E+02   -.636E-07 -.494E-07 0.760E+00
   0.440E-06 0.317E-06 -.158E+03   -.437E-13 -.250E-13 0.157E+03   -.403E-06 -.293E-06 0.838E+00
 -----------------------------------------------------------------------------------------------
   0.162E-05 0.109E-05 -.186E-02   0.416E-14 -.674E-15 -.568E-13   -.949E-06 -.720E-06 0.164E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.024996
      1.42873      0.82488      2.34397        -0.000000     -0.000000      0.006320
      2.85746      1.64976      4.58254         0.000001      0.000000     -0.013487
      0.00000      0.00000      6.92270        -0.000000     -0.000000     -0.017828
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.015927


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98131969 eV

  energy  without entropy=      -10.98180100  energy(sigma->0) =      -10.98148012
 
 d Force = 0.8167061E-04[ 0.610E-04, 0.102E-03]  d Energy = 0.7233434E-04 0.934E-05
 d Force =-0.3675505E+00[-0.368E+00,-0.367E+00]  d Ewald  =-0.3675505E+00 0.793E-08


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


    POTLOK:  cpu time      1.1979: real time      1.2005


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.260E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.7815
 eigenvalue spectrum of G is  6.4218  6.4218  1.5008


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


    WAVPRE:  cpu time      0.0035: real time      0.0379
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0168: real time      0.0168
    POTLOK:  cpu time      1.1980: real time      1.2007
    EDDIAG:  cpu time     40.1822: real time     40.3315
    CHARGE:  cpu time      0.0739: real time      0.0743
 writing wavefunctions
     LOOP+:  cpu time    488.4213: real time    490.4249


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


    POTLOK:  cpu time      0.4094: real time      0.4107
    SETDIJ:  cpu time      0.7916: real time      0.7930
    TRIAL :  cpu time     40.4450: real time     40.5952
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.7231: real time     41.9993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1055911E-02  (-0.5738686E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0010446 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.64942468
  -Hartree energ DENC   =      -527.47464748
  -exchange      EXHF   =        26.69388063
  -V(xc)+E(xc)   XCENC  =       -66.83941432
  PAW double counting   =     82205.22005047   -82124.46549155
  entropy T*S    EENTRO =         0.00056574
  eigenvalues    EBANDS =       -34.67403999
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98026316 eV

  energy without entropy =      -10.98082890  energy(sigma->0) =      -10.98045174
  exchange ACFDT corr.  =        -0.00145326  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7916: real time      0.7931
    TRIAL :  cpu time     40.3673: real time     40.5219
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0754
    --------------------------------------------
      LOOP:  cpu time     41.6447: real time     41.8023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4501006E-03  (-0.3881177E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0010435 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.64942468
  -Hartree energ DENC   =      -527.78023697
  -exchange      EXHF   =        26.69602038
  -V(xc)+E(xc)   XCENC  =       -66.83868446
  PAW double counting   =     82203.37666886   -82122.62216242
  entropy T*S    EENTRO =         0.00058789
  eigenvalues    EBANDS =       -34.37174223
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98071326 eV

  energy without entropy =      -10.98130115  energy(sigma->0) =      -10.98090922
  exchange ACFDT corr.  =        -0.00146887  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4072: real time      0.4084
    SETDIJ:  cpu time      0.7913: real time      0.7928
    TRIAL :  cpu time     40.3056: real time     40.4608
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     41.5806: real time     41.7388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2861616E-03  (-0.2166797E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0010386 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.64942468
  -Hartree energ DENC   =      -528.01842738
  -exchange      EXHF   =        26.69791703
  -V(xc)+E(xc)   XCENC  =       -66.83802905
  PAW double counting   =     82203.36632374   -82122.61189803
  entropy T*S    EENTRO =         0.00059649
  eigenvalues    EBANDS =       -34.13633147
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98099942 eV

  energy without entropy =      -10.98159592  energy(sigma->0) =      -10.98119825
  exchange ACFDT corr.  =        -0.00144798  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4106
    SETDIJ:  cpu time      0.7918: real time      0.7933
    TRIAL :  cpu time     40.2380: real time     40.3906
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0756
    --------------------------------------------
      LOOP:  cpu time     41.5159: real time     41.6715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1752164E-03  (-0.1476791E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0010319 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.64942468
  -Hartree energ DENC   =      -528.05761228
  -exchange      EXHF   =        26.69862207
  -V(xc)+E(xc)   XCENC  =       -66.83778759
  PAW double counting   =     82204.00480689   -82123.25040532
  entropy T*S    EENTRO =         0.00059424
  eigenvalues    EBANDS =       -34.09825274
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98117464 eV

  energy without entropy =      -10.98176888  energy(sigma->0) =      -10.98137272
  exchange ACFDT corr.  =        -0.00143254  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4088: real time      0.4100
    SETDIJ:  cpu time      0.7933: real time      0.7948
    TRIAL :  cpu time     40.0920: real time     40.2401
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0754
    --------------------------------------------
      LOOP:  cpu time     41.3706: real time     41.5216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1172728E-03  (-0.7960758E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0010257 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.64942468
  -Hartree energ DENC   =      -527.97361412
  -exchange      EXHF   =        26.69842083
  -V(xc)+E(xc)   XCENC  =       -66.83786400
  PAW double counting   =     82204.66564140   -82123.91116275
  entropy T*S    EENTRO =         0.00058834
  eigenvalues    EBANDS =       -34.18216536
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98129191 eV

  energy without entropy =      -10.98188026  energy(sigma->0) =      -10.98148803
  exchange ACFDT corr.  =        -0.00143270  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4081: real time      0.4093
    SETDIJ:  cpu time      0.7912: real time      0.7927
    TRIAL :  cpu time     40.1910: real time     40.3393
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     41.4667: real time     41.6180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6181201E-04  (-0.4541535E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0010214 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.64942468
  -Hartree energ DENC   =      -527.89462008
  -exchange      EXHF   =        26.69801851
  -V(xc)+E(xc)   XCENC  =       -66.83800991
  PAW double counting   =     82205.27906234   -82124.52451245
  entropy T*S    EENTRO =         0.00058368
  eigenvalues    EBANDS =       -34.26073833
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98135372 eV

  energy without entropy =      -10.98193740  energy(sigma->0) =      -10.98154828
  exchange ACFDT corr.  =        -0.00143451  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4070: real time      0.4082
    SETDIJ:  cpu time      0.7924: real time      0.7938
    TRIAL :  cpu time     40.2843: real time     40.4380
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0750: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     41.5601: real time     41.7169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3811622E-04  (-0.3180546E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0010187 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.64942468
  -Hartree energ DENC   =      -527.87860716
  -exchange      EXHF   =        26.69782763
  -V(xc)+E(xc)   XCENC  =       -66.83808051
  PAW double counting   =     82205.78857151   -82125.03397285
  entropy T*S    EENTRO =         0.00058126
  eigenvalues    EBANDS =       -34.27657197
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98139184 eV

  energy without entropy =      -10.98197310  energy(sigma->0) =      -10.98158559
  exchange ACFDT corr.  =        -0.00143624  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4084: real time      0.4096
    SETDIJ:  cpu time      0.7917: real time      0.7931
    TRIAL :  cpu time     40.1649: real time     40.3136
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     41.4411: real time     41.5927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2629924E-04  (-0.1899807E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0010174 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.64942468
  -Hartree energ DENC   =      -527.90234737
  -exchange      EXHF   =        26.69783645
  -V(xc)+E(xc)   XCENC  =       -66.83808049
  PAW double counting   =     82206.04538004   -82125.29079514
  entropy T*S    EENTRO =         0.00058019
  eigenvalues    EBANDS =       -34.25285073
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98141814 eV

  energy without entropy =      -10.98199833  energy(sigma->0) =      -10.98161153
  exchange ACFDT corr.  =        -0.00143727  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4080: real time      0.4092
    SETDIJ:  cpu time      0.7907: real time      0.7921
    TRIAL :  cpu time     40.2900: real time     40.4400
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     41.5647: real time     41.7177

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1590271E-04  (-0.1228851E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0010164 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.64942468
  -Hartree energ DENC   =      -527.92398047
  -exchange      EXHF   =        26.69789484
  -V(xc)+E(xc)   XCENC  =       -66.83806287
  PAW double counting   =     82205.78052669   -82125.02594979
  entropy T*S    EENTRO =         0.00057958
  eigenvalues    EBANDS =       -34.23130047
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98143404 eV

  energy without entropy =      -10.98201363  energy(sigma->0) =      -10.98162724
  exchange ACFDT corr.  =        -0.00143766  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4101
    SETDIJ:  cpu time      0.7915: real time      0.7930
    TRIAL :  cpu time     40.2177: real time     40.3726
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.4941: real time     41.6520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1082868E-04  (-0.8693259E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0010152 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.64942468
  -Hartree energ DENC   =      -527.92608322
  -exchange      EXHF   =        26.69791275
  -V(xc)+E(xc)   XCENC  =       -66.83805908
  PAW double counting   =     82205.52829705   -82124.77369464
  entropy T*S    EENTRO =         0.00057925
  eigenvalues    EBANDS =       -34.22925515
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98144487 eV

  energy without entropy =      -10.98202412  energy(sigma->0) =      -10.98163795
  exchange ACFDT corr.  =        -0.00143769  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4069: real time      0.4081
    SETDIJ:  cpu time      0.7911: real time      0.7926
    TRIAL :  cpu time     40.2135: real time     40.3638
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.1266: real time     40.2729
    CHARGE:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     81.6141: real time     81.9138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7567120E-05  (-0.5412593E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0010141 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.64942468
  -Hartree energ DENC   =      -527.91602135
  -exchange      EXHF   =        26.69788354
  -V(xc)+E(xc)   XCENC  =       -66.83806719
  PAW double counting   =     82205.84542601   -82125.09086845
  entropy T*S    EENTRO =         0.00057927
  eigenvalues    EBANDS =       -34.23925299
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98145244 eV

  energy without entropy =      -10.98203171  energy(sigma->0) =      -10.98164553
  exchange ACFDT corr.  =        -0.00143752  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8597


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2958       2 -70.2876       3 -70.2870       4 -70.2947
 
 
 
 E-fermi :   2.6383     XC(G=0):  -4.7527     alpha+bet : -8.1680

 Fermi energy:         2.6383126349

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3923      1.00000
      2      -9.9380      1.00000
      3      -7.9617      1.00000
      4      -5.0120      1.00000
      5      -1.7655      1.00000
      6       2.4608      1.00950
      7       4.5374     -0.00000
      8       6.5712     -0.00000
      9       6.7325     -0.00000
     10      10.7395      0.00000
     11      11.0085      0.00000
     12      15.4955      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9250      1.00000
      2      -9.4694      1.00000
      3      -7.4932      1.00000
      4      -4.5376      1.00000
      5      -1.3056      1.00000
      6       2.8787     -0.03536
      7       4.9262     -0.00000
      8       6.9485     -0.00000
      9       7.1007     -0.00000
     10      10.6394      0.00000
     11      11.1459      0.00000
     12      11.3675      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9250      1.00000
      2      -9.4694      1.00000
      3      -7.4932      1.00000
      4      -4.5376      1.00000
      5      -1.3056      1.00000
      6       2.8787     -0.03536
      7       4.9262     -0.00000
      8       6.9485     -0.00000
      9       7.1007     -0.00000
     10      10.6394      0.00000
     11      11.1459      0.00000
     12      11.3675      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9250      1.00000
      2      -9.4694      1.00000
      3      -7.4932      1.00000
      4      -4.5376      1.00000
      5      -1.3056      1.00000
      6       2.8787     -0.03536
      7       4.9262     -0.00000
      8       6.9485     -0.00000
      9       7.1007     -0.00000
     10      10.6394      0.00000
     11      11.1459      0.00000
     12      11.3675      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5217      1.00000
      2      -8.0610      1.00000
      3      -6.0849      1.00000
      4      -3.1163      1.00000
      5       0.0670      1.00000
      6       3.9810     -0.00000
      7       5.4159     -0.00000
      8       6.2273     -0.00000
      9       6.8220     -0.00000
     10       8.1038      0.00000
     11       8.2561      0.00000
     12       8.6658      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5217      1.00000
      2      -8.0610      1.00000
      3      -6.0849      1.00000
      4      -3.1163      1.00000
      5       0.0670      1.00000
      6       3.9810     -0.00000
      7       5.4159     -0.00000
      8       6.2273     -0.00000
      9       6.8220     -0.00000
     10       8.1038      0.00000
     11       8.2561      0.00000
     12       8.6658      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5217      1.00000
      2      -8.0610      1.00000
      3      -6.0849      1.00000
      4      -3.1163      1.00000
      5       0.0670      1.00000
      6       3.9810     -0.00000
      7       5.4159     -0.00000
      8       6.2273     -0.00000
      9       6.8220     -0.00000
     10       8.1038      0.00000
     11       8.2561      0.00000
     12       8.6658      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1740      1.00000
      2      -5.7047      1.00000
      3      -3.7364      1.00000
      4      -0.8580      1.00000
      5       0.3812      1.00000
      6       1.8699      1.00000
      7       2.6271      0.54846
      8       3.8456     -0.00000
      9       6.1610     -0.00000
     10       6.6837     -0.00000
     11       8.0716     -0.00000
     12       9.2316      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1740      1.00000
      2      -5.7047      1.00000
      3      -3.7364      1.00000
      4      -0.8580      1.00000
      5       0.3812      1.00000
      6       1.8699      1.00000
      7       2.6271      0.54846
      8       3.8456     -0.00000
      9       6.1610     -0.00000
     10       6.6837     -0.00000
     11       8.0716     -0.00000
     12       9.2315      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1740      1.00000
      2      -5.7047      1.00000
      3      -3.7364      1.00000
      4      -0.8580      1.00000
      5       0.3812      1.00000
      6       1.8699      1.00000
      7       2.6271      0.54846
      8       3.8456     -0.00000
      9       6.1610     -0.00000
     10       6.6837     -0.00000
     11       8.0716     -0.00000
     12       9.2315      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8925      1.00000
      2      -3.8452      1.00000
      3      -2.4791      1.00000
      4      -2.3865      1.00000
      5      -0.7719      1.00000
      6       0.0610      1.00000
      7       2.4671      1.00323
      8       2.9304     -0.02951
      9       5.3203     -0.00000
     10       5.8186     -0.00000
     11       8.6599      0.00000
     12       9.1579      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8925      1.00000
      2      -3.8452      1.00000
      3      -2.4791      1.00000
      4      -2.3865      1.00000
      5      -0.7719      1.00000
      6       0.0610      1.00000
      7       2.4671      1.00323
      8       2.9304     -0.02951
      9       5.3203     -0.00000
     10       5.8186     -0.00000
     11       8.6599      0.00000
     12       9.1580      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8925      1.00000
      2      -3.8452      1.00000
      3      -2.4791      1.00000
      4      -2.3865      1.00000
      5      -0.7719      1.00000
      6       0.0610      1.00000
      7       2.4671      1.00323
      8       2.9304     -0.02951
      9       5.3203     -0.00000
     10       5.8186     -0.00000
     11       8.6599      0.00000
     12       9.1583      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9899      1.00000
      2      -8.5309      1.00000
      3      -6.5547      1.00000
      4      -3.5893      1.00000
      5      -0.3866      1.00000
      6       3.6746     -0.00000
      7       5.6745     -0.00000
      8       7.5679     -0.00000
      9       7.6171     -0.00000
     10       8.6244      0.00000
     11       8.6700      0.00000
     12       9.5694      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9899      1.00000
      2      -8.5309      1.00000
      3      -6.5547      1.00000
      4      -3.5893      1.00000
      5      -0.3866      1.00000
      6       3.6746     -0.00000
      7       5.6745     -0.00000
      8       7.5679     -0.00000
      9       7.6171     -0.00000
     10       8.6244      0.00000
     11       8.6700      0.00000
     12       9.5694      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9899      1.00000
      2      -8.5309      1.00000
      3      -6.5547      1.00000
      4      -3.5893      1.00000
      5      -0.3866      1.00000
      6       3.6746     -0.00000
      7       5.6745     -0.00000
      8       7.5679     -0.00000
      9       7.6171     -0.00000
     10       8.6244      0.00000
     11       8.6700      0.00000
     12       9.5694      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1161      1.00000
      2      -6.6483      1.00000
      3      -4.6741      1.00000
      4      -1.7101      1.00000
      5       1.3650      1.00000
      6       3.1756     -0.00049
      7       4.5763     -0.00000
      8       5.4098     -0.00000
      9       6.3471     -0.00000
     10       6.6765     -0.00000
     11       7.4144     -0.00000
     12       8.0304     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1161      1.00000
      2      -6.6483      1.00000
      3      -4.6741      1.00000
      4      -1.7101      1.00000
      5       1.3650      1.00000
      6       3.1756     -0.00049
      7       4.5763     -0.00000
      8       5.4098     -0.00000
      9       6.3471     -0.00000
     10       6.6765     -0.00000
     11       7.4144     -0.00000
     12       8.0304     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1161      1.00000
      2      -6.6483      1.00000
      3      -4.6741      1.00000
      4      -1.7101      1.00000
      5       1.3650      1.00000
      6       3.1756     -0.00049
      7       4.5763     -0.00000
      8       5.4098     -0.00000
      9       6.3471     -0.00000
     10       6.6765     -0.00000
     11       7.4144     -0.00000
     12       8.0304     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1161      1.00000
      2      -6.6483      1.00000
      3      -4.6741      1.00000
      4      -1.7101      1.00000
      5       1.3650      1.00000
      6       3.1756     -0.00049
      7       4.5763     -0.00000
      8       5.4098     -0.00000
      9       6.3471     -0.00000
     10       6.6765     -0.00000
     11       7.4144     -0.00000
     12       8.0304     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1161      1.00000
      2      -6.6483      1.00000
      3      -4.6741      1.00000
      4      -1.7101      1.00000
      5       1.3650      1.00000
      6       3.1756     -0.00049
      7       4.5763     -0.00000
      8       5.4098     -0.00000
      9       6.3471     -0.00000
     10       6.6765     -0.00000
     11       7.4144     -0.00000
     12       8.0304     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1161      1.00000
      2      -6.6483      1.00000
      3      -4.6741      1.00000
      4      -1.7101      1.00000
      5       1.3650      1.00000
      6       3.1756     -0.00049
      7       4.5763     -0.00000
      8       5.4098     -0.00000
      9       6.3471     -0.00000
     10       6.6765     -0.00000
     11       7.4144     -0.00000
     12       8.0304     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2916      1.00000
      2      -3.8177      1.00000
      3      -1.9013      1.00000
      4      -1.5427      1.00000
      5      -0.1256      1.00000
      6       1.2870      1.00000
      7       2.1158      1.00069
      8       4.1804     -0.00000
      9       4.7726     -0.00000
     10       5.8515     -0.00000
     11       7.0944     -0.00000
     12       7.8090     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2916      1.00000
      2      -3.8177      1.00000
      3      -1.9013      1.00000
      4      -1.5427      1.00000
      5      -0.1256      1.00000
      6       1.2870      1.00000
      7       2.1158      1.00069
      8       4.1804     -0.00000
      9       4.7726     -0.00000
     10       5.8515     -0.00000
     11       7.0944     -0.00000
     12       7.8090     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2916      1.00000
      2      -3.8177      1.00000
      3      -1.9013      1.00000
      4      -1.5427      1.00000
      5      -0.1256      1.00000
      6       1.2870      1.00000
      7       2.1158      1.00069
      8       4.1804     -0.00000
      9       4.7726     -0.00000
     10       5.8515     -0.00000
     11       7.0944     -0.00000
     12       7.8090     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2916      1.00000
      2      -3.8177      1.00000
      3      -1.9013      1.00000
      4      -1.5427      1.00000
      5      -0.1256      1.00000
      6       1.2870      1.00000
      7       2.1158      1.00069
      8       4.1804     -0.00000
      9       4.7726     -0.00000
     10       5.8515     -0.00000
     11       7.0944     -0.00000
     12       7.8090     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2916      1.00000
      2      -3.8177      1.00000
      3      -1.9013      1.00000
      4      -1.5427      1.00000
      5      -0.1256      1.00000
      6       1.2870      1.00000
      7       2.1158      1.00069
      8       4.1804     -0.00000
      9       4.7726     -0.00000
     10       5.8515     -0.00000
     11       7.0944     -0.00000
     12       7.8090     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2916      1.00000
      2      -3.8177      1.00000
      3      -1.9013      1.00000
      4      -1.5427      1.00000
      5      -0.1256      1.00000
      6       1.2870      1.00000
      7       2.1158      1.00069
      8       4.1804     -0.00000
      9       4.7726     -0.00000
     10       5.8515     -0.00000
     11       7.0944     -0.00000
     12       7.8090     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7688      1.00000
      2      -4.2877      1.00000
      3      -2.3357      1.00000
      4       0.4311      1.00000
      5       1.5353      1.00000
      6       1.8505      1.00000
      7       3.1003     -0.00260
      8       3.3651     -0.00000
      9       4.0950     -0.00000
     10       4.8299     -0.00000
     11       5.6616     -0.00000
     12       7.4569     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7688      1.00000
      2      -4.2877      1.00000
      3      -2.3357      1.00000
      4       0.4311      1.00000
      5       1.5353      1.00000
      6       1.8505      1.00000
      7       3.1003     -0.00260
      8       3.3651     -0.00000
      9       4.0950     -0.00000
     10       4.8299     -0.00000
     11       5.6616     -0.00000
     12       7.4569     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7688      1.00000
      2      -4.2877      1.00000
      3      -2.3357      1.00000
      4       0.4311      1.00000
      5       1.5353      1.00000
      6       1.8505      1.00000
      7       3.1003     -0.00260
      8       3.3651     -0.00000
      9       4.0950     -0.00000
     10       4.8299     -0.00000
     11       5.6616     -0.00000
     12       7.4569     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5120      1.00000
      2      -2.4531      1.00000
      3      -1.0650      1.00000
      4      -1.0130      1.00000
      5       0.5399      1.00000
      6       1.1598      1.00000
      7       1.4082      1.00000
      8       2.4694      1.00067
      9       4.2328     -0.00000
     10       4.3452     -0.00000
     11       5.0837     -0.00000
     12       6.6818     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5120      1.00000
      2      -2.4531      1.00000
      3      -1.0650      1.00000
      4      -1.0130      1.00000
      5       0.5399      1.00000
      6       1.1598      1.00000
      7       1.4082      1.00000
      8       2.4694      1.00067
      9       4.2328     -0.00000
     10       4.3452     -0.00000
     11       5.0837     -0.00000
     12       6.6818     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5120      1.00000
      2      -2.4531      1.00000
      3      -1.0650      1.00000
      4      -1.0130      1.00000
      5       0.5399      1.00000
      6       1.1598      1.00000
      7       1.4082      1.00000
      8       2.4694      1.00067
      9       4.2328     -0.00000
     10       4.3452     -0.00000
     11       5.0837     -0.00000
     12       6.6818     -0.00000
 Fermi energy:         2.6383126349

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3923      1.00000
      2      -9.9380      1.00000
      3      -7.9617      1.00000
      4      -5.0120      1.00000
      5      -1.7655      1.00000
      6       2.4608      1.00950
      7       4.5374     -0.00000
      8       6.5712     -0.00000
      9       6.7325     -0.00000
     10      10.7395      0.00000
     11      11.0085      0.00000
     12      15.5290      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9250      1.00000
      2      -9.4694      1.00000
      3      -7.4932      1.00000
      4      -4.5376      1.00000
      5      -1.3056      1.00000
      6       2.8787     -0.03536
      7       4.9262     -0.00000
      8       6.9485     -0.00000
      9       7.1007     -0.00000
     10      10.6394      0.00000
     11      11.1459      0.00000
     12      11.3675      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9250      1.00000
      2      -9.4694      1.00000
      3      -7.4932      1.00000
      4      -4.5376      1.00000
      5      -1.3056      1.00000
      6       2.8787     -0.03536
      7       4.9262     -0.00000
      8       6.9485     -0.00000
      9       7.1007     -0.00000
     10      10.6394      0.00000
     11      11.1459      0.00000
     12      11.3675      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9250      1.00000
      2      -9.4694      1.00000
      3      -7.4932      1.00000
      4      -4.5376      1.00000
      5      -1.3056      1.00000
      6       2.8787     -0.03536
      7       4.9262     -0.00000
      8       6.9485     -0.00000
      9       7.1007     -0.00000
     10      10.6394      0.00000
     11      11.1459      0.00000
     12      11.3675      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5217      1.00000
      2      -8.0610      1.00000
      3      -6.0849      1.00000
      4      -3.1163      1.00000
      5       0.0670      1.00000
      6       3.9810     -0.00000
      7       5.4159     -0.00000
      8       6.2273     -0.00000
      9       6.8220     -0.00000
     10       8.1038      0.00000
     11       8.2561      0.00000
     12       8.6658      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5217      1.00000
      2      -8.0610      1.00000
      3      -6.0849      1.00000
      4      -3.1163      1.00000
      5       0.0670      1.00000
      6       3.9810     -0.00000
      7       5.4159     -0.00000
      8       6.2273     -0.00000
      9       6.8220     -0.00000
     10       8.1038      0.00000
     11       8.2561      0.00000
     12       8.6658      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5217      1.00000
      2      -8.0610      1.00000
      3      -6.0849      1.00000
      4      -3.1163      1.00000
      5       0.0670      1.00000
      6       3.9810     -0.00000
      7       5.4159     -0.00000
      8       6.2273     -0.00000
      9       6.8220     -0.00000
     10       8.1038      0.00000
     11       8.2561      0.00000
     12       8.6658      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1740      1.00000
      2      -5.7047      1.00000
      3      -3.7364      1.00000
      4      -0.8580      1.00000
      5       0.3812      1.00000
      6       1.8699      1.00000
      7       2.6271      0.54846
      8       3.8456     -0.00000
      9       6.1610     -0.00000
     10       6.6837     -0.00000
     11       8.0716     -0.00000
     12       9.2315      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1740      1.00000
      2      -5.7047      1.00000
      3      -3.7364      1.00000
      4      -0.8580      1.00000
      5       0.3812      1.00000
      6       1.8699      1.00000
      7       2.6271      0.54846
      8       3.8456     -0.00000
      9       6.1610     -0.00000
     10       6.6837     -0.00000
     11       8.0716     -0.00000
     12       9.2315      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1740      1.00000
      2      -5.7047      1.00000
      3      -3.7364      1.00000
      4      -0.8580      1.00000
      5       0.3812      1.00000
      6       1.8699      1.00000
      7       2.6271      0.54846
      8       3.8456     -0.00000
      9       6.1610     -0.00000
     10       6.6837     -0.00000
     11       8.0716     -0.00000
     12       9.2315      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8925      1.00000
      2      -3.8452      1.00000
      3      -2.4791      1.00000
      4      -2.3865      1.00000
      5      -0.7719      1.00000
      6       0.0610      1.00000
      7       2.4671      1.00323
      8       2.9304     -0.02951
      9       5.3203     -0.00000
     10       5.8186     -0.00000
     11       8.6599      0.00000
     12       9.1581      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8925      1.00000
      2      -3.8452      1.00000
      3      -2.4791      1.00000
      4      -2.3865      1.00000
      5      -0.7719      1.00000
      6       0.0610      1.00000
      7       2.4671      1.00323
      8       2.9304     -0.02951
      9       5.3203     -0.00000
     10       5.8186     -0.00000
     11       8.6599      0.00000
     12       9.1581      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8925      1.00000
      2      -3.8452      1.00000
      3      -2.4791      1.00000
      4      -2.3865      1.00000
      5      -0.7719      1.00000
      6       0.0610      1.00000
      7       2.4671      1.00323
      8       2.9304     -0.02951
      9       5.3203     -0.00000
     10       5.8186     -0.00000
     11       8.6599      0.00000
     12       9.1580      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9899      1.00000
      2      -8.5309      1.00000
      3      -6.5547      1.00000
      4      -3.5893      1.00000
      5      -0.3866      1.00000
      6       3.6746     -0.00000
      7       5.6745     -0.00000
      8       7.5679     -0.00000
      9       7.6171     -0.00000
     10       8.6244      0.00000
     11       8.6700      0.00000
     12       9.5694      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9899      1.00000
      2      -8.5309      1.00000
      3      -6.5547      1.00000
      4      -3.5893      1.00000
      5      -0.3866      1.00000
      6       3.6746     -0.00000
      7       5.6745     -0.00000
      8       7.5679     -0.00000
      9       7.6171     -0.00000
     10       8.6244      0.00000
     11       8.6700      0.00000
     12       9.5694      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9899      1.00000
      2      -8.5309      1.00000
      3      -6.5547      1.00000
      4      -3.5893      1.00000
      5      -0.3866      1.00000
      6       3.6746     -0.00000
      7       5.6745     -0.00000
      8       7.5679     -0.00000
      9       7.6171     -0.00000
     10       8.6244      0.00000
     11       8.6700      0.00000
     12       9.5694      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1161      1.00000
      2      -6.6483      1.00000
      3      -4.6741      1.00000
      4      -1.7101      1.00000
      5       1.3650      1.00000
      6       3.1756     -0.00049
      7       4.5763     -0.00000
      8       5.4098     -0.00000
      9       6.3471     -0.00000
     10       6.6765     -0.00000
     11       7.4144     -0.00000
     12       8.0304     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1161      1.00000
      2      -6.6483      1.00000
      3      -4.6741      1.00000
      4      -1.7101      1.00000
      5       1.3650      1.00000
      6       3.1756     -0.00049
      7       4.5763     -0.00000
      8       5.4098     -0.00000
      9       6.3471     -0.00000
     10       6.6765     -0.00000
     11       7.4144     -0.00000
     12       8.0304     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1161      1.00000
      2      -6.6483      1.00000
      3      -4.6741      1.00000
      4      -1.7101      1.00000
      5       1.3650      1.00000
      6       3.1756     -0.00049
      7       4.5763     -0.00000
      8       5.4098     -0.00000
      9       6.3471     -0.00000
     10       6.6765     -0.00000
     11       7.4144     -0.00000
     12       8.0304     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1161      1.00000
      2      -6.6483      1.00000
      3      -4.6741      1.00000
      4      -1.7101      1.00000
      5       1.3650      1.00000
      6       3.1756     -0.00049
      7       4.5763     -0.00000
      8       5.4098     -0.00000
      9       6.3471     -0.00000
     10       6.6765     -0.00000
     11       7.4144     -0.00000
     12       8.0304     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1161      1.00000
      2      -6.6483      1.00000
      3      -4.6741      1.00000
      4      -1.7101      1.00000
      5       1.3650      1.00000
      6       3.1756     -0.00049
      7       4.5763     -0.00000
      8       5.4098     -0.00000
      9       6.3471     -0.00000
     10       6.6765     -0.00000
     11       7.4144     -0.00000
     12       8.0304     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1161      1.00000
      2      -6.6483      1.00000
      3      -4.6741      1.00000
      4      -1.7101      1.00000
      5       1.3650      1.00000
      6       3.1756     -0.00049
      7       4.5763     -0.00000
      8       5.4098     -0.00000
      9       6.3471     -0.00000
     10       6.6765     -0.00000
     11       7.4144     -0.00000
     12       8.0304     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2916      1.00000
      2      -3.8177      1.00000
      3      -1.9013      1.00000
      4      -1.5427      1.00000
      5      -0.1256      1.00000
      6       1.2870      1.00000
      7       2.1158      1.00069
      8       4.1804     -0.00000
      9       4.7726     -0.00000
     10       5.8515     -0.00000
     11       7.0944     -0.00000
     12       7.8090     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2916      1.00000
      2      -3.8177      1.00000
      3      -1.9013      1.00000
      4      -1.5427      1.00000
      5      -0.1256      1.00000
      6       1.2870      1.00000
      7       2.1158      1.00069
      8       4.1804     -0.00000
      9       4.7726     -0.00000
     10       5.8515     -0.00000
     11       7.0944     -0.00000
     12       7.8090     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2916      1.00000
      2      -3.8177      1.00000
      3      -1.9013      1.00000
      4      -1.5427      1.00000
      5      -0.1256      1.00000
      6       1.2870      1.00000
      7       2.1158      1.00069
      8       4.1804     -0.00000
      9       4.7726     -0.00000
     10       5.8515     -0.00000
     11       7.0944     -0.00000
     12       7.8090     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2916      1.00000
      2      -3.8177      1.00000
      3      -1.9013      1.00000
      4      -1.5427      1.00000
      5      -0.1256      1.00000
      6       1.2870      1.00000
      7       2.1158      1.00069
      8       4.1804     -0.00000
      9       4.7726     -0.00000
     10       5.8515     -0.00000
     11       7.0944     -0.00000
     12       7.8090     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2916      1.00000
      2      -3.8177      1.00000
      3      -1.9013      1.00000
      4      -1.5427      1.00000
      5      -0.1256      1.00000
      6       1.2870      1.00000
      7       2.1158      1.00069
      8       4.1804     -0.00000
      9       4.7726     -0.00000
     10       5.8515     -0.00000
     11       7.0944     -0.00000
     12       7.8090     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2916      1.00000
      2      -3.8177      1.00000
      3      -1.9013      1.00000
      4      -1.5427      1.00000
      5      -0.1256      1.00000
      6       1.2870      1.00000
      7       2.1158      1.00069
      8       4.1804     -0.00000
      9       4.7726     -0.00000
     10       5.8515     -0.00000
     11       7.0944     -0.00000
     12       7.8090     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7688      1.00000
      2      -4.2877      1.00000
      3      -2.3357      1.00000
      4       0.4311      1.00000
      5       1.5353      1.00000
      6       1.8505      1.00000
      7       3.1003     -0.00260
      8       3.3651     -0.00000
      9       4.0950     -0.00000
     10       4.8299     -0.00000
     11       5.6616     -0.00000
     12       7.4569     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7688      1.00000
      2      -4.2877      1.00000
      3      -2.3357      1.00000
      4       0.4311      1.00000
      5       1.5353      1.00000
      6       1.8505      1.00000
      7       3.1003     -0.00260
      8       3.3651     -0.00000
      9       4.0950     -0.00000
     10       4.8299     -0.00000
     11       5.6616     -0.00000
     12       7.4569     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7688      1.00000
      2      -4.2877      1.00000
      3      -2.3357      1.00000
      4       0.4311      1.00000
      5       1.5353      1.00000
      6       1.8505      1.00000
      7       3.1003     -0.00260
      8       3.3651     -0.00000
      9       4.0950     -0.00000
     10       4.8299     -0.00000
     11       5.6616     -0.00000
     12       7.4569     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5120      1.00000
      2      -2.4531      1.00000
      3      -1.0650      1.00000
      4      -1.0130      1.00000
      5       0.5399      1.00000
      6       1.1598      1.00000
      7       1.4082      1.00000
      8       2.4694      1.00067
      9       4.2328     -0.00000
     10       4.3452     -0.00000
     11       5.0837     -0.00000
     12       6.6818     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5120      1.00000
      2      -2.4531      1.00000
      3      -1.0650      1.00000
      4      -1.0130      1.00000
      5       0.5399      1.00000
      6       1.1598      1.00000
      7       1.4082      1.00000
      8       2.4694      1.00067
      9       4.2328     -0.00000
     10       4.3452     -0.00000
     11       5.0837     -0.00000
     12       6.6818     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5120      1.00000
      2      -2.4531      1.00000
      3      -1.0650      1.00000
      4      -1.0130      1.00000
      5       0.5399      1.00000
      6       1.1598      1.00000
      7       1.4082      1.00000
      8       2.4694      1.00067
      9       4.2328     -0.00000
     10       4.3452     -0.00000
     11       5.0837     -0.00000
     12       6.6818     -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
  8.081  13.796   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.796  23.545   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.081  13.796   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.796  23.545   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
118.121 -63.078   0.000  -0.443   0.000  -0.000   0.032  -0.000
-63.078  33.685  -0.000   0.226  -0.000   0.000  -0.016   0.000
  0.000  -0.000   2.113   0.000  -0.000  -0.328  -0.000   0.000
 -0.443   0.226   0.000   1.631   0.000  -0.000  -0.251  -0.000
  0.000  -0.000  -0.000   0.000   2.113   0.000  -0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
  0.032  -0.016  -0.000  -0.251  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.4684: real time     29.5742
    FORNL :  cpu time      0.1797: real time      0.1810
    FORCOR:  cpu time      1.1974: real time      1.1999
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.184E-06 0.119E-06 0.158E+03   0.490E-13 0.263E-13 -.157E+03   -.390E-06 -.244E-06 -.828E+00
   0.796E-08 0.100E-06 0.551E+02   -.163E-12 -.947E-13 -.543E+02   0.119E-06 -.273E-07 -.766E+00
   0.208E-06 0.100E-06 -.550E+02   0.159E-12 0.919E-13 0.542E+02   -.193E-06 -.111E-06 0.763E+00
   -.818E-07 0.179E-07 -.158E+03   -.404E-13 -.242E-13 0.157E+03   0.148E-06 0.202E-07 0.855E+00
 -----------------------------------------------------------------------------------------------
   0.195E-05 0.129E-05 -.949E-02   0.416E-14 -.674E-15 -.284E-13   -.315E-06 -.361E-06 0.231E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.012961
      1.42873      0.82488      2.34088        -0.000001     -0.000000      0.004662
      2.85746      1.64976      4.57824         0.000001      0.000000     -0.011487
      0.00000      0.00000      6.91624         0.000000      0.000000     -0.006136
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000001      0.015505


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98145244 eV

  energy  without entropy=      -10.98203171  energy(sigma->0) =      -10.98164553
 
 d Force = 0.1140521E-03[ 0.746E-04, 0.154E-03]  d Energy = 0.1327490E-03-0.187E-04
 d Force =-0.1079236E+01[-0.108E+01,-0.108E+01]  d Ewald  =-0.1079236E+01 0.191E-07


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


    POTLOK:  cpu time      1.1976: real time      1.2001


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.923E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.4031
 eigenvalue spectrum of G is 11.4031


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


    WAVPRE:  cpu time      0.0036: real time      0.0848
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0168: real time      0.0169
    POTLOK:  cpu time      1.1951: real time      1.1979
    EDDIAG:  cpu time     40.2057: real time     40.3542
    CHARGE:  cpu time      0.0740: real time      0.0744
 writing wavefunctions
     LOOP+:  cpu time    570.7697: real time    573.2112


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


    POTLOK:  cpu time      0.4069: real time      0.4081
    SETDIJ:  cpu time      0.7897: real time      0.7911
    TRIAL :  cpu time     40.2524: real time     40.4024
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     41.5262: real time     41.7976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5553162E-03  (-0.2829830E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009965 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       296.43936789
  -Hartree energ DENC   =      -528.41929143
  -exchange      EXHF   =        26.70127302
  -V(xc)+E(xc)   XCENC  =       -66.83693902
  PAW double counting   =     82202.39607050   -82121.64185892
  entropy T*S    EENTRO =         0.00060723
  eigenvalues    EBANDS =       -34.52953960
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98088955 eV

  energy without entropy =      -10.98149679  energy(sigma->0) =      -10.98109197
  exchange ACFDT corr.  =        -0.00143068  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4083: real time      0.4096
    SETDIJ:  cpu time      0.7907: real time      0.7923
    TRIAL :  cpu time     40.3508: real time     40.5106
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     41.6259: real time     41.7890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2180214E-03  (-0.1955869E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009958 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       296.43936789
  -Hartree energ DENC   =      -528.59792083
  -exchange      EXHF   =        26.70256970
  -V(xc)+E(xc)   XCENC  =       -66.83650506
  PAW double counting   =     82201.37739971   -82120.62324751
  entropy T*S    EENTRO =         0.00061823
  eigenvalues    EBANDS =       -34.35281186
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98110758 eV

  energy without entropy =      -10.98172581  energy(sigma->0) =      -10.98131365
  exchange ACFDT corr.  =        -0.00142347  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4088: real time      0.4100
    SETDIJ:  cpu time      0.7897: real time      0.7912
    TRIAL :  cpu time     40.3529: real time     40.5115
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.6278: real time     41.7894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1521943E-03  (-0.1262077E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009928 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       296.43936789
  -Hartree energ DENC   =      -528.73664390
  -exchange      EXHF   =        26.70373196
  -V(xc)+E(xc)   XCENC  =       -66.83611404
  PAW double counting   =     82201.10343776   -82120.34930216
  entropy T*S    EENTRO =         0.00062204
  eigenvalues    EBANDS =       -34.21578867
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98125977 eV

  energy without entropy =      -10.98188181  energy(sigma->0) =      -10.98146712
  exchange ACFDT corr.  =        -0.00141559  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4072: real time      0.4084
    SETDIJ:  cpu time      0.7894: real time      0.7908
    TRIAL :  cpu time     40.3623: real time     40.5203
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.6353: real time     41.7962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1014945E-03  (-0.7775029E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009886 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       296.43936789
  -Hartree energ DENC   =      -528.75923915
  -exchange      EXHF   =        26.70418765
  -V(xc)+E(xc)   XCENC  =       -66.83596713
  PAW double counting   =     82201.42819322   -82120.67405486
  entropy T*S    EENTRO =         0.00062020
  eigenvalues    EBANDS =       -34.19390407
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98136126 eV

  energy without entropy =      -10.98198146  energy(sigma->0) =      -10.98156800
  exchange ACFDT corr.  =        -0.00141230  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4071: real time      0.4082
    SETDIJ:  cpu time      0.7895: real time      0.7910
    TRIAL :  cpu time     40.2831: real time     40.4401
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     41.5558: real time     41.7158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6322061E-04  (-0.4656302E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009847 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       296.43936789
  -Hartree energ DENC   =      -528.71023925
  -exchange      EXHF   =        26.70409976
  -V(xc)+E(xc)   XCENC  =       -66.83600610
  PAW double counting   =     82202.03751665   -82121.28332117
  entropy T*S    EENTRO =         0.00061657
  eigenvalues    EBANDS =       -34.24289561
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98142449 eV

  energy without entropy =      -10.98204105  energy(sigma->0) =      -10.98163001
  exchange ACFDT corr.  =        -0.00141279  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4068: real time      0.4079
    SETDIJ:  cpu time      0.7894: real time      0.7910
    TRIAL :  cpu time     40.3535: real time     40.5099
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     41.6259: real time     41.7855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3734990E-04  (-0.2706072E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009819 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       296.43936789
  -Hartree energ DENC   =      -528.66418813
  -exchange      EXHF   =        26.70388073
  -V(xc)+E(xc)   XCENC  =       -66.83608627
  PAW double counting   =     82202.62276533   -82121.86851499
  entropy T*S    EENTRO =         0.00061371
  eigenvalues    EBANDS =       -34.28873611
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98146184 eV

  energy without entropy =      -10.98207555  energy(sigma->0) =      -10.98166641
  exchange ACFDT corr.  =        -0.00141462  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4069: real time      0.4082
    SETDIJ:  cpu time      0.7903: real time      0.7918
    TRIAL :  cpu time     40.2284: real time     40.3739
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     41.5017: real time     41.6505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2299665E-04  (-0.1922229E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009802 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       296.43936789
  -Hartree energ DENC   =      -528.65452499
  -exchange      EXHF   =        26.70377343
  -V(xc)+E(xc)   XCENC  =       -66.83612582
  PAW double counting   =     82202.91549979   -82122.16124603
  entropy T*S    EENTRO =         0.00061213
  eigenvalues    EBANDS =       -34.29827597
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98148483 eV

  energy without entropy =      -10.98209697  energy(sigma->0) =      -10.98168888
  exchange ACFDT corr.  =        -0.00141621  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4075: real time      0.4087
    SETDIJ:  cpu time      0.7911: real time      0.7928
    TRIAL :  cpu time     40.2760: real time     40.4210
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     41.5507: real time     41.6989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1629708E-04  (-0.1211920E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009791 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       296.43936789
  -Hartree energ DENC   =      -528.66788913
  -exchange      EXHF   =        26.70377598
  -V(xc)+E(xc)   XCENC  =       -66.83612510
  PAW double counting   =     82202.76883634   -82122.01456987
  entropy T*S    EENTRO =         0.00061131
  eigenvalues    EBANDS =       -34.28494252
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98150113 eV

  energy without entropy =      -10.98211244  energy(sigma->0) =      -10.98170490
  exchange ACFDT corr.  =        -0.00141735  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4084: real time      0.4097
    SETDIJ:  cpu time      0.7915: real time      0.7932
    TRIAL :  cpu time     40.2655: real time     40.4107
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.5416: real time     41.6904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1040046E-04  (-0.8195239E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009783 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       296.43936789
  -Hartree energ DENC   =      -528.68016994
  -exchange      EXHF   =        26.70380645
  -V(xc)+E(xc)   XCENC  =       -66.83611464
  PAW double counting   =     82202.47578181   -82121.72151349
  entropy T*S    EENTRO =         0.00061079
  eigenvalues    EBANDS =       -34.27271409
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98151153 eV

  energy without entropy =      -10.98212232  energy(sigma->0) =      -10.98171512
  exchange ACFDT corr.  =        -0.00141753  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4073: real time      0.4085
    SETDIJ:  cpu time      0.7914: real time      0.7931
    TRIAL :  cpu time     40.2745: real time     40.4194
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.2102: real time     40.3539
    CHARGE:  cpu time      0.0742: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     81.7592: real time     82.0510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7292342E-05  (-0.5719732E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009776 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       296.43936789
  -Hartree energ DENC   =      -528.68129544
  -exchange      EXHF   =        26.70380643
  -V(xc)+E(xc)   XCENC  =       -66.83611211
  PAW double counting   =     82202.26106207   -82121.50681611
  entropy T*S    EENTRO =         0.00061046
  eigenvalues    EBANDS =       -34.27158491
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98151882 eV

  energy without entropy =      -10.98212928  energy(sigma->0) =      -10.98172231
  exchange ACFDT corr.  =        -0.00141771  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8524


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2965       2 -70.2875       3 -70.2874       4 -70.2951
 
 
 
 E-fermi :   2.6378     XC(G=0):  -4.7512     alpha+bet : -8.1680

 Fermi energy:         2.6378441483

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3983      1.00000
      2      -9.9420      1.00000
      3      -7.9633      1.00000
      4      -5.0091      1.00000
      5      -1.7648      1.00000
      6       2.4660      1.00420
      7       4.5410     -0.00000
      8       6.5722     -0.00000
      9       6.7381     -0.00000
     10      10.7431      0.00000
     11      11.0106      0.00000
     12      15.4896      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9310      1.00000
      2      -9.4734      1.00000
      3      -7.4947      1.00000
      4      -4.5347      1.00000
      5      -1.3050      1.00000
      6       2.8836     -0.03546
      7       4.9298     -0.00000
      8       6.9495     -0.00000
      9       7.1062     -0.00000
     10      10.6355      0.00000
     11      11.1489      0.00000
     12      11.3676      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9310      1.00000
      2      -9.4734      1.00000
      3      -7.4947      1.00000
      4      -4.5347      1.00000
      5      -1.3050      1.00000
      6       2.8836     -0.03546
      7       4.9298     -0.00000
      8       6.9495     -0.00000
      9       7.1062     -0.00000
     10      10.6355      0.00000
     11      11.1489      0.00000
     12      11.3676      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9310      1.00000
      2      -9.4734      1.00000
      3      -7.4947      1.00000
      4      -4.5347      1.00000
      5      -1.3050      1.00000
      6       2.8836     -0.03546
      7       4.9298     -0.00000
      8       6.9495     -0.00000
      9       7.1062     -0.00000
     10      10.6355      0.00000
     11      11.1489      0.00000
     12      11.3676      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5277      1.00000
      2      -8.0651      1.00000
      3      -6.0864      1.00000
      4      -3.1134      1.00000
      5       0.0676      1.00000
      6       3.9843     -0.00000
      7       5.4125     -0.00000
      8       6.2296     -0.00000
      9       6.8186     -0.00000
     10       8.1055      0.00000
     11       8.2580      0.00000
     12       8.6668      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5277      1.00000
      2      -8.0651      1.00000
      3      -6.0864      1.00000
      4      -3.1134      1.00000
      5       0.0676      1.00000
      6       3.9843     -0.00000
      7       5.4125     -0.00000
      8       6.2296     -0.00000
      9       6.8186     -0.00000
     10       8.1055      0.00000
     11       8.2580      0.00000
     12       8.6668      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5277      1.00000
      2      -8.0651      1.00000
      3      -6.0864      1.00000
      4      -3.1134      1.00000
      5       0.0676      1.00000
      6       3.9843     -0.00000
      7       5.4125     -0.00000
      8       6.2296     -0.00000
      9       6.8186     -0.00000
     10       8.1055      0.00000
     11       8.2580      0.00000
     12       8.6668      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1801      1.00000
      2      -5.7089      1.00000
      3      -3.7381      1.00000
      4      -0.8561      1.00000
      5       0.3758      1.00000
      6       1.8668      1.00000
      7       2.6270      0.54786
      8       3.8441     -0.00000
      9       6.1649     -0.00000
     10       6.6871     -0.00000
     11       8.0751     -0.00000
     12       9.2324      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1801      1.00000
      2      -5.7089      1.00000
      3      -3.7381      1.00000
      4      -0.8561      1.00000
      5       0.3758      1.00000
      6       1.8668      1.00000
      7       2.6270      0.54786
      8       3.8441     -0.00000
      9       6.1649     -0.00000
     10       6.6871     -0.00000
     11       8.0751     -0.00000
     12       9.2323      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1801      1.00000
      2      -5.7089      1.00000
      3      -3.7381      1.00000
      4      -0.8561      1.00000
      5       0.3758      1.00000
      6       1.8668      1.00000
      7       2.6270      0.54786
      8       3.8441     -0.00000
      9       6.1649     -0.00000
     10       6.6871     -0.00000
     11       8.0751     -0.00000
     12       9.2323      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8986      1.00000
      2      -3.8513      1.00000
      3      -2.4835      1.00000
      4      -2.3907      1.00000
      5      -0.7740      1.00000
      6       0.0599      1.00000
      7       2.4697      1.00009
      8       2.9336     -0.02879
      9       5.3204     -0.00000
     10       5.8199     -0.00000
     11       8.6648      0.00000
     12       9.1591      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8986      1.00000
      2      -3.8513      1.00000
      3      -2.4835      1.00000
      4      -2.3907      1.00000
      5      -0.7740      1.00000
      6       0.0599      1.00000
      7       2.4697      1.00009
      8       2.9336     -0.02879
      9       5.3204     -0.00000
     10       5.8199     -0.00000
     11       8.6648      0.00000
     12       9.1592      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8986      1.00000
      2      -3.8513      1.00000
      3      -2.4835      1.00000
      4      -2.3907      1.00000
      5      -0.7740      1.00000
      6       0.0599      1.00000
      7       2.4697      1.00009
      8       2.9336     -0.02879
      9       5.3204     -0.00000
     10       5.8199     -0.00000
     11       8.6648      0.00000
     12       9.1594      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9959      1.00000
      2      -8.5350      1.00000
      3      -6.5563      1.00000
      4      -3.5865      1.00000
      5      -0.3860      1.00000
      6       3.6792     -0.00000
      7       5.6778     -0.00000
      8       7.5675     -0.00000
      9       7.6190     -0.00000
     10       8.6204      0.00000
     11       8.6680      0.00000
     12       9.5657      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9959      1.00000
      2      -8.5350      1.00000
      3      -6.5563      1.00000
      4      -3.5865      1.00000
      5      -0.3860      1.00000
      6       3.6792     -0.00000
      7       5.6778     -0.00000
      8       7.5675     -0.00000
      9       7.6190     -0.00000
     10       8.6204      0.00000
     11       8.6680      0.00000
     12       9.5657      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9959      1.00000
      2      -8.5350      1.00000
      3      -6.5563      1.00000
      4      -3.5865      1.00000
      5      -0.3860      1.00000
      6       3.6792     -0.00000
      7       5.6778     -0.00000
      8       7.5675     -0.00000
      9       7.6190     -0.00000
     10       8.6204      0.00000
     11       8.6680      0.00000
     12       9.5657      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1222      1.00000
      2      -6.6525      1.00000
      3      -4.6757      1.00000
      4      -1.7073      1.00000
      5       1.3651      1.00000
      6       3.1705     -0.00056
      7       4.5728     -0.00000
      8       5.4121     -0.00000
      9       6.3454     -0.00000
     10       6.6732     -0.00000
     11       7.4168     -0.00000
     12       8.0278     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1222      1.00000
      2      -6.6525      1.00000
      3      -4.6757      1.00000
      4      -1.7073      1.00000
      5       1.3651      1.00000
      6       3.1705     -0.00056
      7       4.5728     -0.00000
      8       5.4120     -0.00000
      9       6.3454     -0.00000
     10       6.6732     -0.00000
     11       7.4168     -0.00000
     12       8.0278     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1222      1.00000
      2      -6.6525      1.00000
      3      -4.6757      1.00000
      4      -1.7073      1.00000
      5       1.3651      1.00000
      6       3.1705     -0.00056
      7       4.5728     -0.00000
      8       5.4121     -0.00000
      9       6.3454     -0.00000
     10       6.6732     -0.00000
     11       7.4168     -0.00000
     12       8.0278     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1222      1.00000
      2      -6.6525      1.00000
      3      -4.6757      1.00000
      4      -1.7073      1.00000
      5       1.3651      1.00000
      6       3.1705     -0.00056
      7       4.5728     -0.00000
      8       5.4121     -0.00000
      9       6.3454     -0.00000
     10       6.6732     -0.00000
     11       7.4168     -0.00000
     12       8.0278     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1222      1.00000
      2      -6.6525      1.00000
      3      -4.6757      1.00000
      4      -1.7073      1.00000
      5       1.3651      1.00000
      6       3.1705     -0.00056
      7       4.5728     -0.00000
      8       5.4121     -0.00000
      9       6.3454     -0.00000
     10       6.6732     -0.00000
     11       7.4168     -0.00000
     12       8.0278     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1222      1.00000
      2      -6.6525      1.00000
      3      -4.6757      1.00000
      4      -1.7073      1.00000
      5       1.3651      1.00000
      6       3.1705     -0.00056
      7       4.5728     -0.00000
      8       5.4120     -0.00000
      9       6.3454     -0.00000
     10       6.6732     -0.00000
     11       7.4168     -0.00000
     12       8.0278     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2978      1.00000
      2      -3.8220      1.00000
      3      -1.9033      1.00000
      4      -1.5487      1.00000
      5      -0.1292      1.00000
      6       1.2886      1.00000
      7       2.1148      1.00067
      8       4.1804     -0.00000
      9       4.7743     -0.00000
     10       5.8474     -0.00000
     11       7.0923     -0.00000
     12       7.8093     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2978      1.00000
      2      -3.8220      1.00000
      3      -1.9033      1.00000
      4      -1.5487      1.00000
      5      -0.1292      1.00000
      6       1.2886      1.00000
      7       2.1148      1.00067
      8       4.1804     -0.00000
      9       4.7743     -0.00000
     10       5.8474     -0.00000
     11       7.0923     -0.00000
     12       7.8093     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2978      1.00000
      2      -3.8220      1.00000
      3      -1.9033      1.00000
      4      -1.5487      1.00000
      5      -0.1292      1.00000
      6       1.2886      1.00000
      7       2.1148      1.00067
      8       4.1804     -0.00000
      9       4.7743     -0.00000
     10       5.8474     -0.00000
     11       7.0923     -0.00000
     12       7.8093     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2978      1.00000
      2      -3.8220      1.00000
      3      -1.9033      1.00000
      4      -1.5487      1.00000
      5      -0.1292      1.00000
      6       1.2886      1.00000
      7       2.1148      1.00067
      8       4.1804     -0.00000
      9       4.7743     -0.00000
     10       5.8474     -0.00000
     11       7.0923     -0.00000
     12       7.8093     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2978      1.00000
      2      -3.8220      1.00000
      3      -1.9033      1.00000
      4      -1.5487      1.00000
      5      -0.1292      1.00000
      6       1.2886      1.00000
      7       2.1148      1.00067
      8       4.1804     -0.00000
      9       4.7743     -0.00000
     10       5.8474     -0.00000
     11       7.0923     -0.00000
     12       7.8093     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2978      1.00000
      2      -3.8220      1.00000
      3      -1.9033      1.00000
      4      -1.5487      1.00000
      5      -0.1292      1.00000
      6       1.2886      1.00000
      7       2.1148      1.00067
      8       4.1804     -0.00000
      9       4.7743     -0.00000
     10       5.8474     -0.00000
     11       7.0923     -0.00000
     12       7.8093     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7750      1.00000
      2      -4.2920      1.00000
      3      -2.3376      1.00000
      4       0.4324      1.00000
      5       1.5294      1.00000
      6       1.8452      1.00000
      7       3.0967     -0.00277
      8       3.3614     -0.00000
      9       4.0951     -0.00000
     10       4.8281     -0.00000
     11       5.6607     -0.00000
     12       7.4607     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7750      1.00000
      2      -4.2920      1.00000
      3      -2.3376      1.00000
      4       0.4324      1.00000
      5       1.5294      1.00000
      6       1.8452      1.00000
      7       3.0967     -0.00277
      8       3.3614     -0.00000
      9       4.0951     -0.00000
     10       4.8281     -0.00000
     11       5.6607     -0.00000
     12       7.4607     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7750      1.00000
      2      -4.2920      1.00000
      3      -2.3376      1.00000
      4       0.4324      1.00000
      5       1.5294      1.00000
      6       1.8452      1.00000
      7       3.0967     -0.00277
      8       3.3614     -0.00000
      9       4.0951     -0.00000
     10       4.8281     -0.00000
     11       5.6607     -0.00000
     12       7.4607     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5183      1.00000
      2      -2.4593      1.00000
      3      -1.0696      1.00000
      4      -1.0174      1.00000
      5       0.5375      1.00000
      6       1.1538      1.00000
      7       1.4069      1.00000
      8       2.4662      1.00380
      9       4.2348     -0.00000
     10       4.3469     -0.00000
     11       5.0837     -0.00000
     12       6.6819     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5183      1.00000
      2      -2.4593      1.00000
      3      -1.0696      1.00000
      4      -1.0174      1.00000
      5       0.5375      1.00000
      6       1.1538      1.00000
      7       1.4069      1.00000
      8       2.4662      1.00380
      9       4.2348     -0.00000
     10       4.3469     -0.00000
     11       5.0837     -0.00000
     12       6.6819     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5183      1.00000
      2      -2.4593      1.00000
      3      -1.0696      1.00000
      4      -1.0174      1.00000
      5       0.5375      1.00000
      6       1.1538      1.00000
      7       1.4069      1.00000
      8       2.4662      1.00380
      9       4.2348     -0.00000
     10       4.3469     -0.00000
     11       5.0837     -0.00000
     12       6.6819     -0.00000
 Fermi energy:         2.6378441483

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3983      1.00000
      2      -9.9420      1.00000
      3      -7.9633      1.00000
      4      -5.0091      1.00000
      5      -1.7648      1.00000
      6       2.4660      1.00420
      7       4.5410     -0.00000
      8       6.5722     -0.00000
      9       6.7381     -0.00000
     10      10.7431      0.00000
     11      11.0106      0.00000
     12      15.5223      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9310      1.00000
      2      -9.4734      1.00000
      3      -7.4947      1.00000
      4      -4.5347      1.00000
      5      -1.3050      1.00000
      6       2.8836     -0.03546
      7       4.9298     -0.00000
      8       6.9495     -0.00000
      9       7.1062     -0.00000
     10      10.6355      0.00000
     11      11.1489      0.00000
     12      11.3676      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9310      1.00000
      2      -9.4734      1.00000
      3      -7.4947      1.00000
      4      -4.5347      1.00000
      5      -1.3050      1.00000
      6       2.8836     -0.03546
      7       4.9298     -0.00000
      8       6.9495     -0.00000
      9       7.1062     -0.00000
     10      10.6355      0.00000
     11      11.1489      0.00000
     12      11.3676      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9310      1.00000
      2      -9.4734      1.00000
      3      -7.4947      1.00000
      4      -4.5347      1.00000
      5      -1.3050      1.00000
      6       2.8836     -0.03546
      7       4.9298     -0.00000
      8       6.9495     -0.00000
      9       7.1062     -0.00000
     10      10.6355      0.00000
     11      11.1489      0.00000
     12      11.3676      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5277      1.00000
      2      -8.0651      1.00000
      3      -6.0864      1.00000
      4      -3.1134      1.00000
      5       0.0676      1.00000
      6       3.9843     -0.00000
      7       5.4125     -0.00000
      8       6.2296     -0.00000
      9       6.8186     -0.00000
     10       8.1055      0.00000
     11       8.2580      0.00000
     12       8.6668      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5277      1.00000
      2      -8.0651      1.00000
      3      -6.0864      1.00000
      4      -3.1134      1.00000
      5       0.0676      1.00000
      6       3.9843     -0.00000
      7       5.4125     -0.00000
      8       6.2296     -0.00000
      9       6.8186     -0.00000
     10       8.1055      0.00000
     11       8.2580      0.00000
     12       8.6668      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5277      1.00000
      2      -8.0651      1.00000
      3      -6.0864      1.00000
      4      -3.1134      1.00000
      5       0.0676      1.00000
      6       3.9843     -0.00000
      7       5.4125     -0.00000
      8       6.2296     -0.00000
      9       6.8186     -0.00000
     10       8.1055      0.00000
     11       8.2580      0.00000
     12       8.6668      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1801      1.00000
      2      -5.7089      1.00000
      3      -3.7381      1.00000
      4      -0.8561      1.00000
      5       0.3758      1.00000
      6       1.8668      1.00000
      7       2.6270      0.54786
      8       3.8441     -0.00000
      9       6.1649     -0.00000
     10       6.6871     -0.00000
     11       8.0751     -0.00000
     12       9.2323      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1801      1.00000
      2      -5.7089      1.00000
      3      -3.7381      1.00000
      4      -0.8561      1.00000
      5       0.3758      1.00000
      6       1.8668      1.00000
      7       2.6270      0.54786
      8       3.8441     -0.00000
      9       6.1649     -0.00000
     10       6.6871     -0.00000
     11       8.0751     -0.00000
     12       9.2323      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1801      1.00000
      2      -5.7089      1.00000
      3      -3.7381      1.00000
      4      -0.8561      1.00000
      5       0.3758      1.00000
      6       1.8668      1.00000
      7       2.6270      0.54786
      8       3.8441     -0.00000
      9       6.1649     -0.00000
     10       6.6871     -0.00000
     11       8.0751     -0.00000
     12       9.2323      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8986      1.00000
      2      -3.8513      1.00000
      3      -2.4835      1.00000
      4      -2.3907      1.00000
      5      -0.7740      1.00000
      6       0.0599      1.00000
      7       2.4697      1.00009
      8       2.9336     -0.02879
      9       5.3204     -0.00000
     10       5.8199     -0.00000
     11       8.6648      0.00000
     12       9.1593      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8986      1.00000
      2      -3.8513      1.00000
      3      -2.4835      1.00000
      4      -2.3907      1.00000
      5      -0.7740      1.00000
      6       0.0599      1.00000
      7       2.4697      1.00009
      8       2.9336     -0.02879
      9       5.3204     -0.00000
     10       5.8199     -0.00000
     11       8.6648      0.00000
     12       9.1592      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8986      1.00000
      2      -3.8513      1.00000
      3      -2.4835      1.00000
      4      -2.3907      1.00000
      5      -0.7740      1.00000
      6       0.0599      1.00000
      7       2.4697      1.00009
      8       2.9336     -0.02879
      9       5.3204     -0.00000
     10       5.8199     -0.00000
     11       8.6648      0.00000
     12       9.1592      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9959      1.00000
      2      -8.5350      1.00000
      3      -6.5563      1.00000
      4      -3.5865      1.00000
      5      -0.3860      1.00000
      6       3.6792     -0.00000
      7       5.6778     -0.00000
      8       7.5675     -0.00000
      9       7.6190     -0.00000
     10       8.6204      0.00000
     11       8.6680      0.00000
     12       9.5657      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9959      1.00000
      2      -8.5350      1.00000
      3      -6.5563      1.00000
      4      -3.5865      1.00000
      5      -0.3860      1.00000
      6       3.6792     -0.00000
      7       5.6778     -0.00000
      8       7.5675     -0.00000
      9       7.6190     -0.00000
     10       8.6204      0.00000
     11       8.6680      0.00000
     12       9.5657      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9959      1.00000
      2      -8.5350      1.00000
      3      -6.5563      1.00000
      4      -3.5865      1.00000
      5      -0.3860      1.00000
      6       3.6792     -0.00000
      7       5.6778     -0.00000
      8       7.5675     -0.00000
      9       7.6190     -0.00000
     10       8.6204      0.00000
     11       8.6680      0.00000
     12       9.5657      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1222      1.00000
      2      -6.6525      1.00000
      3      -4.6757      1.00000
      4      -1.7073      1.00000
      5       1.3651      1.00000
      6       3.1705     -0.00056
      7       4.5728     -0.00000
      8       5.4121     -0.00000
      9       6.3454     -0.00000
     10       6.6732     -0.00000
     11       7.4168     -0.00000
     12       8.0278     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1222      1.00000
      2      -6.6525      1.00000
      3      -4.6757      1.00000
      4      -1.7073      1.00000
      5       1.3651      1.00000
      6       3.1705     -0.00056
      7       4.5728     -0.00000
      8       5.4120     -0.00000
      9       6.3454     -0.00000
     10       6.6732     -0.00000
     11       7.4168     -0.00000
     12       8.0278     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1222      1.00000
      2      -6.6525      1.00000
      3      -4.6757      1.00000
      4      -1.7073      1.00000
      5       1.3651      1.00000
      6       3.1705     -0.00056
      7       4.5728     -0.00000
      8       5.4121     -0.00000
      9       6.3454     -0.00000
     10       6.6732     -0.00000
     11       7.4168     -0.00000
     12       8.0278     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1222      1.00000
      2      -6.6525      1.00000
      3      -4.6757      1.00000
      4      -1.7073      1.00000
      5       1.3651      1.00000
      6       3.1705     -0.00056
      7       4.5728     -0.00000
      8       5.4121     -0.00000
      9       6.3454     -0.00000
     10       6.6732     -0.00000
     11       7.4168     -0.00000
     12       8.0278     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1222      1.00000
      2      -6.6525      1.00000
      3      -4.6757      1.00000
      4      -1.7073      1.00000
      5       1.3651      1.00000
      6       3.1705     -0.00056
      7       4.5728     -0.00000
      8       5.4121     -0.00000
      9       6.3454     -0.00000
     10       6.6732     -0.00000
     11       7.4168     -0.00000
     12       8.0278     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1222      1.00000
      2      -6.6525      1.00000
      3      -4.6757      1.00000
      4      -1.7073      1.00000
      5       1.3651      1.00000
      6       3.1705     -0.00056
      7       4.5728     -0.00000
      8       5.4120     -0.00000
      9       6.3454     -0.00000
     10       6.6732     -0.00000
     11       7.4168     -0.00000
     12       8.0278     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2978      1.00000
      2      -3.8220      1.00000
      3      -1.9033      1.00000
      4      -1.5488      1.00000
      5      -0.1292      1.00000
      6       1.2886      1.00000
      7       2.1148      1.00067
      8       4.1804     -0.00000
      9       4.7743     -0.00000
     10       5.8474     -0.00000
     11       7.0923     -0.00000
     12       7.8093     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2978      1.00000
      2      -3.8220      1.00000
      3      -1.9033      1.00000
      4      -1.5487      1.00000
      5      -0.1292      1.00000
      6       1.2886      1.00000
      7       2.1148      1.00067
      8       4.1804     -0.00000
      9       4.7743     -0.00000
     10       5.8474     -0.00000
     11       7.0923     -0.00000
     12       7.8093     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2978      1.00000
      2      -3.8220      1.00000
      3      -1.9033      1.00000
      4      -1.5487      1.00000
      5      -0.1292      1.00000
      6       1.2886      1.00000
      7       2.1148      1.00067
      8       4.1804     -0.00000
      9       4.7743     -0.00000
     10       5.8474     -0.00000
     11       7.0923     -0.00000
     12       7.8093     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2978      1.00000
      2      -3.8220      1.00000
      3      -1.9033      1.00000
      4      -1.5487      1.00000
      5      -0.1292      1.00000
      6       1.2886      1.00000
      7       2.1148      1.00067
      8       4.1804     -0.00000
      9       4.7743     -0.00000
     10       5.8474     -0.00000
     11       7.0923     -0.00000
     12       7.8093     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2978      1.00000
      2      -3.8220      1.00000
      3      -1.9033      1.00000
      4      -1.5488      1.00000
      5      -0.1292      1.00000
      6       1.2886      1.00000
      7       2.1148      1.00067
      8       4.1804     -0.00000
      9       4.7743     -0.00000
     10       5.8474     -0.00000
     11       7.0923     -0.00000
     12       7.8093     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2978      1.00000
      2      -3.8220      1.00000
      3      -1.9033      1.00000
      4      -1.5487      1.00000
      5      -0.1292      1.00000
      6       1.2886      1.00000
      7       2.1148      1.00067
      8       4.1804     -0.00000
      9       4.7743     -0.00000
     10       5.8474     -0.00000
     11       7.0923     -0.00000
     12       7.8093     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7750      1.00000
      2      -4.2920      1.00000
      3      -2.3376      1.00000
      4       0.4324      1.00000
      5       1.5294      1.00000
      6       1.8452      1.00000
      7       3.0967     -0.00277
      8       3.3614     -0.00000
      9       4.0951     -0.00000
     10       4.8281     -0.00000
     11       5.6607     -0.00000
     12       7.4607     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7750      1.00000
      2      -4.2920      1.00000
      3      -2.3376      1.00000
      4       0.4324      1.00000
      5       1.5294      1.00000
      6       1.8452      1.00000
      7       3.0967     -0.00277
      8       3.3614     -0.00000
      9       4.0951     -0.00000
     10       4.8281     -0.00000
     11       5.6607     -0.00000
     12       7.4607     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7750      1.00000
      2      -4.2920      1.00000
      3      -2.3376      1.00000
      4       0.4324      1.00000
      5       1.5294      1.00000
      6       1.8452      1.00000
      7       3.0967     -0.00277
      8       3.3614     -0.00000
      9       4.0951     -0.00000
     10       4.8281     -0.00000
     11       5.6607     -0.00000
     12       7.4607     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5183      1.00000
      2      -2.4593      1.00000
      3      -1.0696      1.00000
      4      -1.0174      1.00000
      5       0.5375      1.00000
      6       1.1538      1.00000
      7       1.4069      1.00000
      8       2.4662      1.00380
      9       4.2348     -0.00000
     10       4.3469     -0.00000
     11       5.0837     -0.00000
     12       6.6819     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5183      1.00000
      2      -2.4593      1.00000
      3      -1.0696      1.00000
      4      -1.0174      1.00000
      5       0.5375      1.00000
      6       1.1538      1.00000
      7       1.4069      1.00000
      8       2.4662      1.00380
      9       4.2348     -0.00000
     10       4.3469     -0.00000
     11       5.0837     -0.00000
     12       6.6819     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5183      1.00000
      2      -2.4593      1.00000
      3      -1.0696      1.00000
      4      -1.0174      1.00000
      5       0.5375      1.00000
      6       1.1538      1.00000
      7       1.4069      1.00000
      8       2.4662      1.00380
      9       4.2348     -0.00000
     10       4.3469     -0.00000
     11       5.0837     -0.00000
     12       6.6819     -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
  8.081  13.796  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.796  23.545  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.081  13.796  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.796  23.545  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
118.097 -63.066   0.000  -0.437   0.000  -0.000   0.031  -0.000
-63.066  33.679  -0.000   0.223  -0.000   0.000  -0.015   0.000
  0.000  -0.000   2.113   0.000  -0.000  -0.328  -0.000   0.000
 -0.437   0.223   0.000   1.635   0.000  -0.000  -0.252  -0.000
  0.000  -0.000  -0.000   0.000   2.113   0.000  -0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
  0.031  -0.015  -0.000  -0.252  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.5205: real time     29.6237
    FORNL :  cpu time      0.1785: real time      0.1797
    FORCOR:  cpu time      1.1970: real time      1.1998
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.985E-07 -.459E-07 0.158E+03   0.413E-13 0.291E-13 -.157E+03   0.112E-06 0.489E-07 -.841E+00
   0.562E-07 0.979E-07 0.551E+02   -.155E-12 -.970E-13 -.543E+02   0.239E-07 -.532E-07 -.768E+00
   -.658E-07 -.285E-07 -.550E+02   0.166E-12 0.962E-13 0.543E+02   -.725E-07 -.632E-07 0.772E+00
   -.293E-06 -.114E-06 -.158E+03   -.486E-13 -.290E-13 0.157E+03   0.219E-06 0.729E-07 0.862E+00
 -----------------------------------------------------------------------------------------------
   0.105E-05 0.757E-06 -.111E-01   0.416E-14 -.674E-15 0.000E+00   0.282E-06 0.539E-08 0.250E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000000      0.008314
      1.42873      0.82488      2.33884        -0.000001     -0.000000      0.003246
      2.85746      1.64976      4.57469         0.000001      0.000001     -0.008305
      0.00000      0.00000      6.91174         0.000000      0.000000     -0.003255
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.015944


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98151882 eV

  energy  without entropy=      -10.98212928  energy(sigma->0) =      -10.98172231
 
 d Force = 0.4826172E-04[ 0.376E-04, 0.590E-04]  d Energy = 0.6638379E-04-0.181E-04
 d Force =-0.7899432E+00[-0.790E+00,-0.790E+00]  d Ewald  =-0.7899432E+00 0.640E-08


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


    POTLOK:  cpu time      1.1954: real time      1.1982


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.435E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  21.7064
 eigenvalue spectrum of G is 21.7064


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


    WAVPRE:  cpu time      0.0035: real time      0.0490
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0173: real time      0.0174
    POTLOK:  cpu time      1.1996: real time      1.2025
    EDDIAG:  cpu time     40.0505: real time     40.1925
    CHARGE:  cpu time      0.0742: real time      0.0745
 writing wavefunctions
     LOOP+:  cpu time    529.6412: real time    531.9234


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


    POTLOK:  cpu time      0.4070: real time      0.4082
    SETDIJ:  cpu time      0.7917: real time      0.7934
    TRIAL :  cpu time     40.1299: real time     40.2722
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.4067: real time     41.6539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2414756E-02  (-0.1278947E-02)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009661 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.99115275
  -Hartree energ DENC   =      -529.58523441
  -exchange      EXHF   =        26.70983836
  -V(xc)+E(xc)   XCENC  =       -66.83410040
  PAW double counting   =     82166.78158435   -82086.02798858
  entropy T*S    EENTRO =         0.00062940
  eigenvalues    EBANDS =       -34.92438845
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97909677 eV

  energy without entropy =      -10.97972617  energy(sigma->0) =      -10.97930657
  exchange ACFDT corr.  =        -0.00140177  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4083: real time      0.4094
    SETDIJ:  cpu time      0.7913: real time      0.7930
    TRIAL :  cpu time     40.0970: real time     40.2391
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.3729: real time     41.5183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9268957E-03  (-0.7607385E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009625 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.99115275
  -Hartree energ DENC   =      -529.99566951
  -exchange      EXHF   =        26.71267482
  -V(xc)+E(xc)   XCENC  =       -66.83314774
  PAW double counting   =     82163.52003926   -82082.76652742
  entropy T*S    EENTRO =         0.00064884
  eigenvalues    EBANDS =       -34.51860837
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98002367 eV

  energy without entropy =      -10.98067251  energy(sigma->0) =      -10.98023995
  exchange ACFDT corr.  =        -0.00138767  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4072: real time      0.4084
    SETDIJ:  cpu time      0.7921: real time      0.7937
    TRIAL :  cpu time     40.1075: real time     40.2495
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0756
    --------------------------------------------
      LOOP:  cpu time     41.3834: real time     41.5287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5678297E-03  (-0.5015131E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009532 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.99115275
  -Hartree energ DENC   =      -530.31260443
  -exchange      EXHF   =        26.71519403
  -V(xc)+E(xc)   XCENC  =       -66.83229360
  PAW double counting   =     82163.11169688   -82082.35824858
  entropy T*S    EENTRO =         0.00065392
  eigenvalues    EBANDS =       -34.20557054
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98059150 eV

  energy without entropy =      -10.98124542  energy(sigma->0) =      -10.98080947
  exchange ACFDT corr.  =        -0.00137497  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4071: real time      0.4083
    SETDIJ:  cpu time      0.7912: real time      0.7928
    TRIAL :  cpu time     40.0754: real time     40.2170
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0754
    --------------------------------------------
      LOOP:  cpu time     41.3502: real time     41.4950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3895607E-03  (-0.3022729E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009414 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.99115275
  -Hartree energ DENC   =      -530.36055919
  -exchange      EXHF   =        26.71613665
  -V(xc)+E(xc)   XCENC  =       -66.83197832
  PAW double counting   =     82165.05312506   -82084.29964448
  entropy T*S    EENTRO =         0.00064858
  eigenvalues    EBANDS =       -34.15930060
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98098106 eV

  energy without entropy =      -10.98162964  energy(sigma->0) =      -10.98119725
  exchange ACFDT corr.  =        -0.00137040  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4096: real time      0.4108
    SETDIJ:  cpu time      0.7910: real time      0.7926
    TRIAL :  cpu time     40.0624: real time     40.2040
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.3392: real time     41.4840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2379054E-03  (-0.1773845E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009307 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.99115275
  -Hartree energ DENC   =      -530.24421847
  -exchange      EXHF   =        26.71588677
  -V(xc)+E(xc)   XCENC  =       -66.83207816
  PAW double counting   =     82167.93904902   -82087.18550269
  entropy T*S    EENTRO =         0.00064080
  eigenvalues    EBANDS =       -34.27558992
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98121896 eV

  energy without entropy =      -10.98185977  energy(sigma->0) =      -10.98143257
  exchange ACFDT corr.  =        -0.00137261  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4071: real time      0.4082
    SETDIJ:  cpu time      0.7917: real time      0.7934
    TRIAL :  cpu time     40.1112: real time     40.2545
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     41.3864: real time     41.5328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1342847E-03  (-0.9282802E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009231 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.99115275
  -Hartree energ DENC   =      -530.13755347
  -exchange      EXHF   =        26.71538432
  -V(xc)+E(xc)   XCENC  =       -66.83225965
  PAW double counting   =     82170.88829940   -82090.13469090
  entropy T*S    EENTRO =         0.00063522
  eigenvalues    EBANDS =       -34.38175965
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98135325 eV

  energy without entropy =      -10.98198847  energy(sigma->0) =      -10.98156499
  exchange ACFDT corr.  =        -0.00137632  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4068: real time      0.4079
    SETDIJ:  cpu time      0.7914: real time      0.7930
    TRIAL :  cpu time     40.1846: real time     40.3324
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     41.4592: real time     41.6101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7636365E-04  (-0.6778407E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009180 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.99115275
  -Hartree energ DENC   =      -530.11773955
  -exchange      EXHF   =        26.71516352
  -V(xc)+E(xc)   XCENC  =       -66.83234106
  PAW double counting   =     82173.03215054   -82092.27852027
  entropy T*S    EENTRO =         0.00063225
  eigenvalues    EBANDS =       -34.40136392
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98142961 eV

  energy without entropy =      -10.98206186  energy(sigma->0) =      -10.98164036
  exchange ACFDT corr.  =        -0.00137891  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4082: real time      0.4094
    SETDIJ:  cpu time      0.7912: real time      0.7927
    TRIAL :  cpu time     40.0799: real time     40.2283
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0755
    --------------------------------------------
      LOOP:  cpu time     41.3559: real time     41.5073

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5537221E-04  (-0.3919254E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009142 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.99115275
  -Hartree energ DENC   =      -530.15176238
  -exchange      EXHF   =        26.71519570
  -V(xc)+E(xc)   XCENC  =       -66.83233321
  PAW double counting   =     82174.74320054   -82093.98955902
  entropy T*S    EENTRO =         0.00063052
  eigenvalues    EBANDS =       -34.36744477
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98148498 eV

  energy without entropy =      -10.98211550  energy(sigma->0) =      -10.98169516
  exchange ACFDT corr.  =        -0.00138055  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4073: real time      0.4084
    SETDIJ:  cpu time      0.7914: real time      0.7929
    TRIAL :  cpu time     40.1385: real time     40.2902
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0754
    --------------------------------------------
      LOOP:  cpu time     41.4135: real time     41.5684

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3211498E-04  (-0.2565086E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009107 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.99115275
  -Hartree energ DENC   =      -530.18207380
  -exchange      EXHF   =        26.71528036
  -V(xc)+E(xc)   XCENC  =       -66.83230559
  PAW double counting   =     82176.52092513   -82095.76724965
  entropy T*S    EENTRO =         0.00062904
  eigenvalues    EBANDS =       -34.33730998
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98151710 eV

  energy without entropy =      -10.98214614  energy(sigma->0) =      -10.98172678
  exchange ACFDT corr.  =        -0.00138139  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4068: real time      0.4081
    SETDIJ:  cpu time      0.7903: real time      0.7918
    TRIAL :  cpu time     40.0495: real time     40.1974
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.3229: real time     41.4741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2223804E-04  (-0.1728283E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009075 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.99115275
  -Hartree energ DENC   =      -530.18498486
  -exchange      EXHF   =        26.71530372
  -V(xc)+E(xc)   XCENC  =       -66.83229868
  PAW double counting   =     82178.87959185   -82098.12595351
  entropy T*S    EENTRO =         0.00062776
  eigenvalues    EBANDS =       -34.33441281
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98153934 eV

  energy without entropy =      -10.98216710  energy(sigma->0) =      -10.98174859
  exchange ACFDT corr.  =        -0.00138193  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4081: real time      0.4093
    SETDIJ:  cpu time      0.7899: real time      0.7913
    TRIAL :  cpu time     40.1345: real time     40.2769
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0755
    --------------------------------------------
      LOOP:  cpu time     41.4090: real time     41.5545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1464785E-04  (-0.1037259E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009045 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.99115275
  -Hartree energ DENC   =      -530.17087999
  -exchange      EXHF   =        26.71527465
  -V(xc)+E(xc)   XCENC  =       -66.83230904
  PAW double counting   =     82181.59647504   -82100.84284549
  entropy T*S    EENTRO =         0.00062694
  eigenvalues    EBANDS =       -34.34848282
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98155399 eV

  energy without entropy =      -10.98218093  energy(sigma->0) =      -10.98176297
  exchange ACFDT corr.  =        -0.00138228  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4072: real time      0.4084
    SETDIJ:  cpu time      0.7916: real time      0.7933
    TRIAL :  cpu time     40.0698: real time     40.2162
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.0033: real time     40.1502
    CHARGE:  cpu time      0.0744: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     81.3479: real time     81.6443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8810541E-05  (-0.6182159E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009019 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.99115275
  -Hartree energ DENC   =      -530.15948068
  -exchange      EXHF   =        26.71527457
  -V(xc)+E(xc)   XCENC  =       -66.83231567
  PAW double counting   =     82184.68408746   -82103.93047977
  entropy T*S    EENTRO =         0.00062662
  eigenvalues    EBANDS =       -34.35984275
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98156280 eV

  energy without entropy =      -10.98218942  energy(sigma->0) =      -10.98177167
  exchange ACFDT corr.  =        -0.00138240  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9069


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2950       2 -70.2924       3 -70.2930       4 -70.2973
 
 
 
 E-fermi :   2.6370     XC(G=0):  -4.7482     alpha+bet : -8.1680

 Fermi energy:         2.6370120030

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4140      1.00000
      2      -9.9512      1.00000
      3      -7.9678      1.00000
      4      -5.0046      1.00000
      5      -1.7649      1.00000
      6       2.4754      0.99227
      7       4.5493     -0.00000
      8       6.5756     -0.00000
      9       6.7494     -0.00000
     10      10.7501      0.00000
     11      11.0153      0.00000
     12      15.4737      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9468      1.00000
      2      -9.4826      1.00000
      3      -7.4993      1.00000
      4      -4.5303      1.00000
      5      -1.3050      1.00000
      6       2.8927     -0.03505
      7       4.9380     -0.00000
      8       6.9526     -0.00000
      9       7.1171     -0.00000
     10      10.6248      0.00000
     11      11.1546      0.00000
     12      11.3671      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9468      1.00000
      2      -9.4826      1.00000
      3      -7.4993      1.00000
      4      -4.5303      1.00000
      5      -1.3050      1.00000
      6       2.8927     -0.03505
      7       4.9380     -0.00000
      8       6.9526     -0.00000
      9       7.1171     -0.00000
     10      10.6248      0.00000
     11      11.1546      0.00000
     12      11.3671      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9468      1.00000
      2      -9.4826      1.00000
      3      -7.4993      1.00000
      4      -4.5303      1.00000
      5      -1.3050      1.00000
      6       2.8927     -0.03505
      7       4.9380     -0.00000
      8       6.9526     -0.00000
      9       7.1171     -0.00000
     10      10.6248      0.00000
     11      11.1546      0.00000
     12      11.3671      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5435      1.00000
      2      -8.0744      1.00000
      3      -6.0911      1.00000
      4      -3.1090      1.00000
      5       0.0674      1.00000
      6       3.9897     -0.00000
      7       5.4033     -0.00000
      8       6.2347     -0.00000
      9       6.8105     -0.00000
     10       8.1097      0.00000
     11       8.2614      0.00000
     12       8.6682      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5435      1.00000
      2      -8.0744      1.00000
      3      -6.0911      1.00000
      4      -3.1090      1.00000
      5       0.0674      1.00000
      6       3.9897     -0.00000
      7       5.4033     -0.00000
      8       6.2347     -0.00000
      9       6.8105     -0.00000
     10       8.1097      0.00000
     11       8.2614      0.00000
     12       8.6682      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5435      1.00000
      2      -8.0744      1.00000
      3      -6.0911      1.00000
      4      -3.1090      1.00000
      5       0.0674      1.00000
      6       3.9897     -0.00000
      7       5.4033     -0.00000
      8       6.2347     -0.00000
      9       6.8105     -0.00000
     10       8.1097      0.00000
     11       8.2614      0.00000
     12       8.6682      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1961      1.00000
      2      -5.7184      1.00000
      3      -3.7430      1.00000
      4      -0.8538      1.00000
      5       0.3617      1.00000
      6       1.8596      1.00000
      7       2.6257      0.54729
      8       3.8394     -0.00000
      9       6.1718     -0.00000
     10       6.6927     -0.00000
     11       8.0830     -0.00000
     12       9.2329      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1961      1.00000
      2      -5.7184      1.00000
      3      -3.7430      1.00000
      4      -0.8538      1.00000
      5       0.3617      1.00000
      6       1.8596      1.00000
      7       2.6257      0.54729
      8       3.8394     -0.00000
      9       6.1718     -0.00000
     10       6.6927     -0.00000
     11       8.0830     -0.00000
     12       9.2329      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1961      1.00000
      2      -5.7184      1.00000
      3      -3.7430      1.00000
      4      -0.8538      1.00000
      5       0.3617      1.00000
      6       1.8596      1.00000
      7       2.6257      0.54729
      8       3.8394     -0.00000
      9       6.1718     -0.00000
     10       6.6927     -0.00000
     11       8.0830     -0.00000
     12       9.2329      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9147      1.00000
      2      -3.8675      1.00000
      3      -2.4938      1.00000
      4      -2.3999      1.00000
      5      -0.7796      1.00000
      6       0.0565      1.00000
      7       2.4741      0.99350
      8       2.9381     -0.02741
      9       5.3195     -0.00000
     10       5.8213     -0.00000
     11       8.6740      0.00000
     12       9.1603      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9147      1.00000
      2      -3.8675      1.00000
      3      -2.4938      1.00000
      4      -2.3999      1.00000
      5      -0.7796      1.00000
      6       0.0565      1.00000
      7       2.4741      0.99350
      8       2.9381     -0.02741
      9       5.3195     -0.00000
     10       5.8213     -0.00000
     11       8.6740      0.00000
     12       9.1604      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9147      1.00000
      2      -3.8675      1.00000
      3      -2.4938      1.00000
      4      -2.3999      1.00000
      5      -0.7796      1.00000
      6       0.0565      1.00000
      7       2.4741      0.99350
      8       2.9381     -0.02741
      9       5.3195     -0.00000
     10       5.8213     -0.00000
     11       8.6740      0.00000
     12       9.1606      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0117      1.00000
      2      -8.5443      1.00000
      3      -6.5609      1.00000
      4      -3.5821      1.00000
      5      -0.3861      1.00000
      6       3.6874     -0.00000
      7       5.6854     -0.00000
      8       7.5670     -0.00000
      9       7.6220     -0.00000
     10       8.6100      0.00000
     11       8.6610      0.00000
     12       9.5575      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0117      1.00000
      2      -8.5443      1.00000
      3      -6.5609      1.00000
      4      -3.5821      1.00000
      5      -0.3861      1.00000
      6       3.6874     -0.00000
      7       5.6854     -0.00000
      8       7.5670     -0.00000
      9       7.6220     -0.00000
     10       8.6100      0.00000
     11       8.6610      0.00000
     12       9.5575      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0117      1.00000
      2      -8.5443      1.00000
      3      -6.5609      1.00000
      4      -3.5821      1.00000
      5      -0.3861      1.00000
      6       3.6874     -0.00000
      7       5.6854     -0.00000
      8       7.5670     -0.00000
      9       7.6220     -0.00000
     10       8.6100      0.00000
     11       8.6610      0.00000
     12       9.5575      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6619      1.00000
      3      -4.6805      1.00000
      4      -1.7032      1.00000
      5       1.3637      1.00000
      6       3.1567     -0.00072
      7       4.5648     -0.00000
      8       5.4152     -0.00000
      9       6.3404     -0.00000
     10       6.6643     -0.00000
     11       7.4222     -0.00000
     12       8.0212     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6619      1.00000
      3      -4.6805      1.00000
      4      -1.7032      1.00000
      5       1.3637      1.00000
      6       3.1567     -0.00072
      7       4.5648     -0.00000
      8       5.4152     -0.00000
      9       6.3404     -0.00000
     10       6.6643     -0.00000
     11       7.4222     -0.00000
     12       8.0212     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6619      1.00000
      3      -4.6805      1.00000
      4      -1.7032      1.00000
      5       1.3637      1.00000
      6       3.1567     -0.00072
      7       4.5648     -0.00000
      8       5.4152     -0.00000
      9       6.3404     -0.00000
     10       6.6643     -0.00000
     11       7.4222     -0.00000
     12       8.0212     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6619      1.00000
      3      -4.6805      1.00000
      4      -1.7032      1.00000
      5       1.3637      1.00000
      6       3.1567     -0.00072
      7       4.5648     -0.00000
      8       5.4152     -0.00000
      9       6.3404     -0.00000
     10       6.6643     -0.00000
     11       7.4222     -0.00000
     12       8.0212     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6619      1.00000
      3      -4.6805      1.00000
      4      -1.7032      1.00000
      5       1.3637      1.00000
      6       3.1567     -0.00072
      7       4.5648     -0.00000
      8       5.4152     -0.00000
      9       6.3404     -0.00000
     10       6.6643     -0.00000
     11       7.4222     -0.00000
     12       8.0212     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6619      1.00000
      3      -4.6805      1.00000
      4      -1.7032      1.00000
      5       1.3637      1.00000
      6       3.1567     -0.00072
      7       4.5648     -0.00000
      8       5.4152     -0.00000
      9       6.3404     -0.00000
     10       6.6643     -0.00000
     11       7.4222     -0.00000
     12       8.0212     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8317      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1374      1.00000
      6       1.2907      1.00000
      7       2.1114      1.00065
      8       4.1792     -0.00000
      9       4.7757     -0.00000
     10       5.8364     -0.00000
     11       7.0873     -0.00000
     12       7.8089     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8317      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1374      1.00000
      6       1.2907      1.00000
      7       2.1114      1.00065
      8       4.1792     -0.00000
      9       4.7757     -0.00000
     10       5.8364     -0.00000
     11       7.0873     -0.00000
     12       7.8089     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8317      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1374      1.00000
      6       1.2907      1.00000
      7       2.1114      1.00065
      8       4.1792     -0.00000
      9       4.7757     -0.00000
     10       5.8364     -0.00000
     11       7.0873     -0.00000
     12       7.8089     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8317      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1374      1.00000
      6       1.2907      1.00000
      7       2.1114      1.00065
      8       4.1792     -0.00000
      9       4.7757     -0.00000
     10       5.8364     -0.00000
     11       7.0873     -0.00000
     12       7.8089     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8317      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1374      1.00000
      6       1.2907      1.00000
      7       2.1114      1.00065
      8       4.1792     -0.00000
      9       4.7757     -0.00000
     10       5.8364     -0.00000
     11       7.0873     -0.00000
     12       7.8089     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8317      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1374      1.00000
      6       1.2907      1.00000
      7       2.1114      1.00065
      8       4.1792     -0.00000
      9       4.7757     -0.00000
     10       5.8364     -0.00000
     11       7.0873     -0.00000
     12       7.8089     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7910      1.00000
      2      -4.3016      1.00000
      3      -2.3427      1.00000
      4       0.4331      1.00000
      5       1.5138      1.00000
      6       1.8314      1.00000
      7       3.0889     -0.00315
      8       3.3529     -0.00000
      9       4.0939     -0.00000
     10       4.8231     -0.00000
     11       5.6574     -0.00000
     12       7.4677     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7910      1.00000
      2      -4.3016      1.00000
      3      -2.3427      1.00000
      4       0.4331      1.00000
      5       1.5138      1.00000
      6       1.8314      1.00000
      7       3.0889     -0.00315
      8       3.3529     -0.00000
      9       4.0939     -0.00000
     10       4.8231     -0.00000
     11       5.6574     -0.00000
     12       7.4677     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7910      1.00000
      2      -4.3016      1.00000
      3      -2.3427      1.00000
      4       0.4331      1.00000
      5       1.5138      1.00000
      6       1.8314      1.00000
      7       3.0889     -0.00315
      8       3.3529     -0.00000
      9       4.0939     -0.00000
     10       4.8231     -0.00000
     11       5.6574     -0.00000
     12       7.4677     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5345      1.00000
      2      -2.4755      1.00000
      3      -1.0802      1.00000
      4      -1.0269      1.00000
      5       0.5312      1.00000
      6       1.1379      1.00000
      7       1.4031      1.00000
      8       2.4590      1.00931
      9       4.2373     -0.00000
     10       4.3498     -0.00000
     11       5.0821     -0.00000
     12       6.6814     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5345      1.00000
      2      -2.4755      1.00000
      3      -1.0802      1.00000
      4      -1.0269      1.00000
      5       0.5312      1.00000
      6       1.1379      1.00000
      7       1.4031      1.00000
      8       2.4590      1.00931
      9       4.2373     -0.00000
     10       4.3498     -0.00000
     11       5.0821     -0.00000
     12       6.6814     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5345      1.00000
      2      -2.4755      1.00000
      3      -1.0802      1.00000
      4      -1.0269      1.00000
      5       0.5312      1.00000
      6       1.1379      1.00000
      7       1.4031      1.00000
      8       2.4590      1.00931
      9       4.2373     -0.00000
     10       4.3498     -0.00000
     11       5.0821     -0.00000
     12       6.6814     -0.00000
 Fermi energy:         2.6370120030

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4140      1.00000
      2      -9.9512      1.00000
      3      -7.9678      1.00000
      4      -5.0046      1.00000
      5      -1.7649      1.00000
      6       2.4754      0.99227
      7       4.5493     -0.00000
      8       6.5756     -0.00000
      9       6.7494     -0.00000
     10      10.7501      0.00000
     11      11.0153      0.00000
     12      15.5058      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9468      1.00000
      2      -9.4826      1.00000
      3      -7.4993      1.00000
      4      -4.5303      1.00000
      5      -1.3050      1.00000
      6       2.8927     -0.03505
      7       4.9380     -0.00000
      8       6.9526     -0.00000
      9       7.1171     -0.00000
     10      10.6248      0.00000
     11      11.1546      0.00000
     12      11.3671      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9468      1.00000
      2      -9.4826      1.00000
      3      -7.4993      1.00000
      4      -4.5303      1.00000
      5      -1.3050      1.00000
      6       2.8927     -0.03505
      7       4.9380     -0.00000
      8       6.9526     -0.00000
      9       7.1171     -0.00000
     10      10.6248      0.00000
     11      11.1546      0.00000
     12      11.3671      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9468      1.00000
      2      -9.4826      1.00000
      3      -7.4993      1.00000
      4      -4.5303      1.00000
      5      -1.3050      1.00000
      6       2.8927     -0.03505
      7       4.9380     -0.00000
      8       6.9526     -0.00000
      9       7.1171     -0.00000
     10      10.6248      0.00000
     11      11.1546      0.00000
     12      11.3671      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5435      1.00000
      2      -8.0744      1.00000
      3      -6.0911      1.00000
      4      -3.1090      1.00000
      5       0.0674      1.00000
      6       3.9897     -0.00000
      7       5.4033     -0.00000
      8       6.2347     -0.00000
      9       6.8105     -0.00000
     10       8.1097      0.00000
     11       8.2614      0.00000
     12       8.6682      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5435      1.00000
      2      -8.0744      1.00000
      3      -6.0911      1.00000
      4      -3.1090      1.00000
      5       0.0674      1.00000
      6       3.9897     -0.00000
      7       5.4033     -0.00000
      8       6.2347     -0.00000
      9       6.8105     -0.00000
     10       8.1097      0.00000
     11       8.2614      0.00000
     12       8.6682      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5435      1.00000
      2      -8.0744      1.00000
      3      -6.0911      1.00000
      4      -3.1090      1.00000
      5       0.0674      1.00000
      6       3.9897     -0.00000
      7       5.4033     -0.00000
      8       6.2347     -0.00000
      9       6.8105     -0.00000
     10       8.1097      0.00000
     11       8.2614      0.00000
     12       8.6682      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1961      1.00000
      2      -5.7184      1.00000
      3      -3.7430      1.00000
      4      -0.8538      1.00000
      5       0.3617      1.00000
      6       1.8596      1.00000
      7       2.6257      0.54729
      8       3.8394     -0.00000
      9       6.1718     -0.00000
     10       6.6927     -0.00000
     11       8.0830     -0.00000
     12       9.2329      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1961      1.00000
      2      -5.7184      1.00000
      3      -3.7430      1.00000
      4      -0.8538      1.00000
      5       0.3617      1.00000
      6       1.8596      1.00000
      7       2.6257      0.54729
      8       3.8394     -0.00000
      9       6.1718     -0.00000
     10       6.6927     -0.00000
     11       8.0830     -0.00000
     12       9.2329      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1961      1.00000
      2      -5.7184      1.00000
      3      -3.7430      1.00000
      4      -0.8538      1.00000
      5       0.3617      1.00000
      6       1.8596      1.00000
      7       2.6257      0.54729
      8       3.8394     -0.00000
      9       6.1718     -0.00000
     10       6.6927     -0.00000
     11       8.0830     -0.00000
     12       9.2329      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9147      1.00000
      2      -3.8675      1.00000
      3      -2.4938      1.00000
      4      -2.3999      1.00000
      5      -0.7796      1.00000
      6       0.0565      1.00000
      7       2.4741      0.99350
      8       2.9381     -0.02741
      9       5.3195     -0.00000
     10       5.8213     -0.00000
     11       8.6740      0.00000
     12       9.1605      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9147      1.00000
      2      -3.8675      1.00000
      3      -2.4938      1.00000
      4      -2.3999      1.00000
      5      -0.7796      1.00000
      6       0.0565      1.00000
      7       2.4741      0.99350
      8       2.9381     -0.02741
      9       5.3195     -0.00000
     10       5.8213     -0.00000
     11       8.6740      0.00000
     12       9.1604      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9147      1.00000
      2      -3.8675      1.00000
      3      -2.4938      1.00000
      4      -2.3999      1.00000
      5      -0.7796      1.00000
      6       0.0565      1.00000
      7       2.4741      0.99350
      8       2.9381     -0.02741
      9       5.3195     -0.00000
     10       5.8213     -0.00000
     11       8.6740      0.00000
     12       9.1604      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0117      1.00000
      2      -8.5443      1.00000
      3      -6.5609      1.00000
      4      -3.5821      1.00000
      5      -0.3861      1.00000
      6       3.6874     -0.00000
      7       5.6854     -0.00000
      8       7.5670     -0.00000
      9       7.6220     -0.00000
     10       8.6099      0.00000
     11       8.6610      0.00000
     12       9.5575      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0117      1.00000
      2      -8.5443      1.00000
      3      -6.5609      1.00000
      4      -3.5821      1.00000
      5      -0.3861      1.00000
      6       3.6874     -0.00000
      7       5.6854     -0.00000
      8       7.5670     -0.00000
      9       7.6220     -0.00000
     10       8.6099      0.00000
     11       8.6610      0.00000
     12       9.5575      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0117      1.00000
      2      -8.5443      1.00000
      3      -6.5609      1.00000
      4      -3.5821      1.00000
      5      -0.3861      1.00000
      6       3.6874     -0.00000
      7       5.6854     -0.00000
      8       7.5670     -0.00000
      9       7.6220     -0.00000
     10       8.6100      0.00000
     11       8.6610      0.00000
     12       9.5575      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6619      1.00000
      3      -4.6805      1.00000
      4      -1.7032      1.00000
      5       1.3637      1.00000
      6       3.1567     -0.00072
      7       4.5648     -0.00000
      8       5.4152     -0.00000
      9       6.3404     -0.00000
     10       6.6643     -0.00000
     11       7.4222     -0.00000
     12       8.0212     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6619      1.00000
      3      -4.6805      1.00000
      4      -1.7032      1.00000
      5       1.3637      1.00000
      6       3.1567     -0.00072
      7       4.5648     -0.00000
      8       5.4152     -0.00000
      9       6.3404     -0.00000
     10       6.6643     -0.00000
     11       7.4222     -0.00000
     12       8.0212     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6619      1.00000
      3      -4.6805      1.00000
      4      -1.7032      1.00000
      5       1.3637      1.00000
      6       3.1567     -0.00072
      7       4.5648     -0.00000
      8       5.4152     -0.00000
      9       6.3404     -0.00000
     10       6.6643     -0.00000
     11       7.4222     -0.00000
     12       8.0212     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6619      1.00000
      3      -4.6805      1.00000
      4      -1.7032      1.00000
      5       1.3637      1.00000
      6       3.1567     -0.00072
      7       4.5648     -0.00000
      8       5.4152     -0.00000
      9       6.3404     -0.00000
     10       6.6643     -0.00000
     11       7.4222     -0.00000
     12       8.0212     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6619      1.00000
      3      -4.6805      1.00000
      4      -1.7032      1.00000
      5       1.3637      1.00000
      6       3.1567     -0.00072
      7       4.5648     -0.00000
      8       5.4152     -0.00000
      9       6.3404     -0.00000
     10       6.6643     -0.00000
     11       7.4222     -0.00000
     12       8.0212     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6619      1.00000
      3      -4.6805      1.00000
      4      -1.7032      1.00000
      5       1.3637      1.00000
      6       3.1567     -0.00072
      7       4.5648     -0.00000
      8       5.4152     -0.00000
      9       6.3404     -0.00000
     10       6.6643     -0.00000
     11       7.4222     -0.00000
     12       8.0212     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8317      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1374      1.00000
      6       1.2907      1.00000
      7       2.1114      1.00065
      8       4.1792     -0.00000
      9       4.7757     -0.00000
     10       5.8364     -0.00000
     11       7.0873     -0.00000
     12       7.8089     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8317      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1374      1.00000
      6       1.2907      1.00000
      7       2.1114      1.00065
      8       4.1792     -0.00000
      9       4.7757     -0.00000
     10       5.8364     -0.00000
     11       7.0873     -0.00000
     12       7.8089     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8317      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1374      1.00000
      6       1.2907      1.00000
      7       2.1114      1.00065
      8       4.1792     -0.00000
      9       4.7757     -0.00000
     10       5.8364     -0.00000
     11       7.0873     -0.00000
     12       7.8089     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8317      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1374      1.00000
      6       1.2907      1.00000
      7       2.1114      1.00065
      8       4.1792     -0.00000
      9       4.7757     -0.00000
     10       5.8364     -0.00000
     11       7.0873     -0.00000
     12       7.8089     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8317      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1374      1.00000
      6       1.2907      1.00000
      7       2.1114      1.00065
      8       4.1792     -0.00000
      9       4.7757     -0.00000
     10       5.8364     -0.00000
     11       7.0873     -0.00000
     12       7.8089     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8317      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1374      1.00000
      6       1.2907      1.00000
      7       2.1114      1.00065
      8       4.1792     -0.00000
      9       4.7757     -0.00000
     10       5.8364     -0.00000
     11       7.0873     -0.00000
     12       7.8089     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7910      1.00000
      2      -4.3016      1.00000
      3      -2.3427      1.00000
      4       0.4331      1.00000
      5       1.5138      1.00000
      6       1.8314      1.00000
      7       3.0889     -0.00315
      8       3.3529     -0.00000
      9       4.0939     -0.00000
     10       4.8231     -0.00000
     11       5.6574     -0.00000
     12       7.4677     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7910      1.00000
      2      -4.3016      1.00000
      3      -2.3427      1.00000
      4       0.4331      1.00000
      5       1.5138      1.00000
      6       1.8314      1.00000
      7       3.0889     -0.00315
      8       3.3529     -0.00000
      9       4.0939     -0.00000
     10       4.8231     -0.00000
     11       5.6574     -0.00000
     12       7.4677     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7910      1.00000
      2      -4.3016      1.00000
      3      -2.3427      1.00000
      4       0.4331      1.00000
      5       1.5138      1.00000
      6       1.8314      1.00000
      7       3.0889     -0.00315
      8       3.3529     -0.00000
      9       4.0939     -0.00000
     10       4.8231     -0.00000
     11       5.6574     -0.00000
     12       7.4677     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5345      1.00000
      2      -2.4755      1.00000
      3      -1.0802      1.00000
      4      -1.0269      1.00000
      5       0.5312      1.00000
      6       1.1379      1.00000
      7       1.4031      1.00000
      8       2.4590      1.00931
      9       4.2373     -0.00000
     10       4.3498     -0.00000
     11       5.0821     -0.00000
     12       6.6814     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5345      1.00000
      2      -2.4755      1.00000
      3      -1.0802      1.00000
      4      -1.0269      1.00000
      5       0.5312      1.00000
      6       1.1379      1.00000
      7       1.4031      1.00000
      8       2.4590      1.00931
      9       4.2373     -0.00000
     10       4.3498     -0.00000
     11       5.0821     -0.00000
     12       6.6814     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5345      1.00000
      2      -2.4755      1.00000
      3      -1.0802      1.00000
      4      -1.0269      1.00000
      5       0.5312      1.00000
      6       1.1379      1.00000
      7       1.4031      1.00000
      8       2.4590      1.00931
      9       4.2373     -0.00000
     10       4.3498     -0.00000
     11       5.0821     -0.00000
     12       6.6814     -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
  8.081  13.796  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.796  23.545  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.784  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.081  13.796  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.796  23.545  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.784  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
118.052 -63.042   0.000  -0.426   0.000  -0.000   0.029  -0.000
-63.042  33.666  -0.000   0.217  -0.000   0.000  -0.014   0.000
  0.000  -0.000   2.114   0.000  -0.000  -0.328  -0.000   0.000
 -0.426   0.217   0.000   1.642   0.000  -0.000  -0.253  -0.000
  0.000  -0.000  -0.000   0.000   2.114   0.000  -0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
  0.029  -0.014  -0.000  -0.253  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.4396: real time     29.5453
    FORNL :  cpu time      0.1815: real time      0.1828
    FORCOR:  cpu time      1.1975: real time      1.2001
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.719E-08 -.135E-07 0.158E+03   0.483E-13 0.272E-13 -.158E+03   0.214E-07 0.181E-07 -.867E+00
   -.500E-07 0.521E-07 0.551E+02   -.163E-12 -.981E-13 -.544E+02   0.113E-06 -.189E-07 -.772E+00
   0.538E-07 0.218E-07 -.552E+02   0.166E-12 0.961E-13 0.544E+02   -.142E-06 -.827E-07 0.786E+00
   0.672E-07 0.848E-07 -.158E+03   -.471E-13 -.259E-13 0.158E+03   0.658E-07 -.101E-07 0.874E+00
 -----------------------------------------------------------------------------------------------
   -.122E-05 -.588E-06 -.574E-02   0.416E-14 -.674E-15 0.000E+00   0.586E-07 -.936E-07 0.210E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000000     -0.008393
      1.42873      0.82488      2.33483        -0.000001     -0.000001     -0.003022
      2.85746      1.64976      4.56756         0.000001      0.000001      0.006728
      0.00000      0.00000      6.90296        -0.000000     -0.000000      0.004687
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.017059


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98156280 eV

  energy  without entropy=      -10.98218942  energy(sigma->0) =      -10.98177167
 
 d Force =-0.1117996E-05[-0.770E-04, 0.748E-04]  d Energy = 0.4397467E-04-0.451E-04
 d Force =-0.1551785E+01[-0.155E+01,-0.155E+01]  d Ewald  =-0.1551785E+01 0.503E-07


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


    POTLOK:  cpu time      1.1956: real time      1.1984


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.368E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   9.5820
 eigenvalue spectrum of G is  9.5820


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


    WAVPRE:  cpu time      0.0035: real time      0.0675
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0168: real time      0.0168
    POTLOK:  cpu time      1.1978: real time      1.2005
    EDDIAG:  cpu time     39.9551: real time     40.1033
    CHARGE:  cpu time      0.0743: real time      0.0747
 writing wavefunctions
     LOOP+:  cpu time    610.0645: real time    612.5328


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


    POTLOK:  cpu time      0.4071: real time      0.4082
    SETDIJ:  cpu time      0.7922: real time      0.7937
    TRIAL :  cpu time     40.0669: real time     40.2180
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     41.3445: real time     41.5645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5319918E-03  (-0.4032321E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009349 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.24190629
  -Hartree energ DENC   =      -529.78068840
  -exchange      EXHF   =        26.71276494
  -V(xc)+E(xc)   XCENC  =       -66.83313452
  PAW double counting   =     82166.46925400   -82085.71533692
  entropy T*S    EENTRO =         0.00062529
  eigenvalues    EBANDS =       -33.98585867
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98102199 eV

  energy without entropy =      -10.98164729  energy(sigma->0) =      -10.98123042
  exchange ACFDT corr.  =        -0.00138210  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4087: real time      0.4099
    SETDIJ:  cpu time      0.7926: real time      0.7942
    TRIAL :  cpu time     40.0234: real time     40.1679
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0753: real time      0.0756
    --------------------------------------------
      LOOP:  cpu time     41.3015: real time     41.4492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2615844E-03  (-0.1912740E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009330 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.24190629
  -Hartree energ DENC   =      -529.53026686
  -exchange      EXHF   =        26.71105753
  -V(xc)+E(xc)   XCENC  =       -66.83371195
  PAW double counting   =     82166.26010615   -82085.50613594
  entropy T*S    EENTRO =         0.00061470
  eigenvalues    EBANDS =       -34.23429723
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98128358 eV

  energy without entropy =      -10.98189828  energy(sigma->0) =      -10.98148848
  exchange ACFDT corr.  =        -0.00144914  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4070: real time      0.4081
    SETDIJ:  cpu time      0.7925: real time      0.7943
    TRIAL :  cpu time     40.1250: real time     40.2669
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0755
    --------------------------------------------
      LOOP:  cpu time     41.4010: real time     41.5464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1258490E-03  (-0.1291994E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009369 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.24190629
  -Hartree energ DENC   =      -529.34245288
  -exchange      EXHF   =        26.70956926
  -V(xc)+E(xc)   XCENC  =       -66.83421565
  PAW double counting   =     82165.36477316   -82084.61078281
  entropy T*S    EENTRO =         0.00061262
  eigenvalues    EBANDS =       -34.42025465
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98140943 eV

  energy without entropy =      -10.98202205  energy(sigma->0) =      -10.98161363
  exchange ACFDT corr.  =        -0.00139702  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4073: real time      0.4085
    SETDIJ:  cpu time      0.7916: real time      0.7934
    TRIAL :  cpu time     40.0837: real time     40.2248
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0749: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     41.3589: real time     41.5034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8656095E-04  (-0.6283376E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009438 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.24190629
  -Hartree energ DENC   =      -529.33200793
  -exchange      EXHF   =        26.70912756
  -V(xc)+E(xc)   XCENC  =       -66.83436991
  PAW double counting   =     82163.93142809   -82083.17745862
  entropy T*S    EENTRO =         0.00061643
  eigenvalues    EBANDS =       -34.43016725
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98149599 eV

  energy without entropy =      -10.98211242  energy(sigma->0) =      -10.98170147
  exchange ACFDT corr.  =        -0.00139902  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4071: real time      0.4082
    SETDIJ:  cpu time      0.7909: real time      0.7926
    TRIAL :  cpu time     40.1699: real time     40.3130
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.4441: real time     41.5905

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4120165E-04  (-0.2860724E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009490 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.24190629
  -Hartree energ DENC   =      -529.41273647
  -exchange      EXHF   =        26.70939799
  -V(xc)+E(xc)   XCENC  =       -66.83428239
  PAW double counting   =     82162.90272297   -82082.14878115
  entropy T*S    EENTRO =         0.00062100
  eigenvalues    EBANDS =       -34.34981401
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98153719 eV

  energy without entropy =      -10.98215819  energy(sigma->0) =      -10.98174419
  exchange ACFDT corr.  =        -0.00139787  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4069: real time      0.4080
    SETDIJ:  cpu time      0.7922: real time      0.7939
    TRIAL :  cpu time     40.1414: real time     40.2849
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     41.4167: real time     41.5634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1572769E-04  (-0.9235838E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009512 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.24190629
  -Hartree energ DENC   =      -529.47385412
  -exchange      EXHF   =        26.70977115
  -V(xc)+E(xc)   XCENC  =       -66.83415455
  PAW double counting   =     82163.93243807   -82083.17851902
  entropy T*S    EENTRO =         0.00062358
  eigenvalues    EBANDS =       -34.28919489
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98155292 eV

  energy without entropy =      -10.98217650  energy(sigma->0) =      -10.98176078
  exchange ACFDT corr.  =        -0.00139488  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4071: real time      0.4083
    SETDIJ:  cpu time      0.7915: real time      0.7933
    TRIAL :  cpu time     40.1449: real time     40.2882
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.0296: real time     40.1709
    CHARGE:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     81.4492: real time     81.7371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5996006E-05  (-0.8785114E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009508 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.24190629
  -Hartree energ DENC   =      -529.47944723
  -exchange      EXHF   =        26.70989880
  -V(xc)+E(xc)   XCENC  =       -66.83409728
  PAW double counting   =     82166.75036734   -82085.99648193
  entropy T*S    EENTRO =         0.00062437
  eigenvalues    EBANDS =       -34.28379362
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98155891 eV

  energy without entropy =      -10.98218329  energy(sigma->0) =      -10.98176704
  exchange ACFDT corr.  =        -0.00139343  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0184


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3022       2 -70.2868       3 -70.2803       4 -70.2911
 
 
 
 E-fermi :   2.6381     XC(G=0):  -4.7499     alpha+bet : -8.1680

 Fermi energy:         2.6381382284

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4014      1.00000
      2      -9.9446      1.00000
      3      -7.9639      1.00000
      4      -5.0050      1.00000
      5      -1.7631      1.00000
      6       2.4717      0.99798
      7       4.5427     -0.00000
      8       6.5720     -0.00000
      9       6.7420     -0.00000
     10      10.7453      0.00000
     11      11.0121      0.00000
     12      15.4866      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9341      1.00000
      2      -9.4760      1.00000
      3      -7.4953      1.00000
      4      -4.5307      1.00000
      5      -1.3032      1.00000
      6       2.8892     -0.03533
      7       4.9314     -0.00000
      8       6.9492     -0.00000
      9       7.1099     -0.00000
     10      10.6332      0.00000
     11      11.1509      0.00000
     12      11.3683      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9341      1.00000
      2      -9.4760      1.00000
      3      -7.4953      1.00000
      4      -4.5307      1.00000
      5      -1.3032      1.00000
      6       2.8892     -0.03533
      7       4.9314     -0.00000
      8       6.9492     -0.00000
      9       7.1099     -0.00000
     10      10.6332      0.00000
     11      11.1509      0.00000
     12      11.3683      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9341      1.00000
      2      -9.4760      1.00000
      3      -7.4953      1.00000
      4      -4.5307      1.00000
      5      -1.3032      1.00000
      6       2.8892     -0.03533
      7       4.9314     -0.00000
      8       6.9492     -0.00000
      9       7.1099     -0.00000
     10      10.6332      0.00000
     11      11.1509      0.00000
     12      11.3683      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5309      1.00000
      2      -8.0677      1.00000
      3      -6.0871      1.00000
      4      -3.1094      1.00000
      5       0.0692      1.00000
      6       3.9884     -0.00000
      7       5.4110     -0.00000
      8       6.2305     -0.00000
      9       6.8168     -0.00000
     10       8.1060      0.00000
     11       8.2592      0.00000
     12       8.6682      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5309      1.00000
      2      -8.0677      1.00000
      3      -6.0871      1.00000
      4      -3.1094      1.00000
      5       0.0692      1.00000
      6       3.9884     -0.00000
      7       5.4110     -0.00000
      8       6.2305     -0.00000
      9       6.8168     -0.00000
     10       8.1060      0.00000
     11       8.2592      0.00000
     12       8.6682      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5309      1.00000
      2      -8.0677      1.00000
      3      -6.0871      1.00000
      4      -3.1094      1.00000
      5       0.0692      1.00000
      6       3.9884     -0.00000
      7       5.4110     -0.00000
      8       6.2305     -0.00000
      9       6.8168     -0.00000
     10       8.1060      0.00000
     11       8.2592      0.00000
     12       8.6682      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1833      1.00000
      2      -5.7116      1.00000
      3      -3.7388      1.00000
      4      -0.8528      1.00000
      5       0.3731      1.00000
      6       1.8650      1.00000
      7       2.6279      0.54721
      8       3.8436     -0.00000
      9       6.1695     -0.00000
     10       6.6917     -0.00000
     11       8.0767     -0.00000
     12       9.2338      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1833      1.00000
      2      -5.7116      1.00000
      3      -3.7388      1.00000
      4      -0.8528      1.00000
      5       0.3731      1.00000
      6       1.8650      1.00000
      7       2.6279      0.54721
      8       3.8436     -0.00000
      9       6.1695     -0.00000
     10       6.6917     -0.00000
     11       8.0767     -0.00000
     12       9.2338      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1833      1.00000
      2      -5.7116      1.00000
      3      -3.7388      1.00000
      4      -0.8528      1.00000
      5       0.3731      1.00000
      6       1.8650      1.00000
      7       2.6279      0.54721
      8       3.8436     -0.00000
      9       6.1695     -0.00000
     10       6.6917     -0.00000
     11       8.0767     -0.00000
     12       9.2338      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9019      1.00000
      2      -3.8546      1.00000
      3      -2.4861      1.00000
      4      -2.3937      1.00000
      5      -0.7752      1.00000
      6       0.0598      1.00000
      7       2.4730      0.99689
      8       2.9384     -0.02792
      9       5.3213     -0.00000
     10       5.8223     -0.00000
     11       8.6703      0.00000
     12       9.1613      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9019      1.00000
      2      -3.8546      1.00000
      3      -2.4861      1.00000
      4      -2.3937      1.00000
      5      -0.7752      1.00000
      6       0.0598      1.00000
      7       2.4730      0.99689
      8       2.9384     -0.02792
      9       5.3213     -0.00000
     10       5.8223     -0.00000
     11       8.6703      0.00000
     12       9.1613      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9019      1.00000
      2      -3.8546      1.00000
      3      -2.4861      1.00000
      4      -2.3937      1.00000
      5      -0.7752      1.00000
      6       0.0598      1.00000
      7       2.4730      0.99689
      8       2.9384     -0.02792
      9       5.3213     -0.00000
     10       5.8223     -0.00000
     11       8.6703      0.00000
     12       9.1615      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9991      1.00000
      2      -8.5376      1.00000
      3      -6.5569      1.00000
      4      -3.5824      1.00000
      5      -0.3844      1.00000
      6       3.6843     -0.00000
      7       5.6793     -0.00000
      8       7.5665     -0.00000
      9       7.6202     -0.00000
     10       8.6186      0.00000
     11       8.6679      0.00000
     12       9.5633      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9991      1.00000
      2      -8.5376      1.00000
      3      -6.5569      1.00000
      4      -3.5824      1.00000
      5      -0.3844      1.00000
      6       3.6843     -0.00000
      7       5.6793     -0.00000
      8       7.5665     -0.00000
      9       7.6202     -0.00000
     10       8.6186      0.00000
     11       8.6679      0.00000
     12       9.5633      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9991      1.00000
      2      -8.5376      1.00000
      3      -6.5569      1.00000
      4      -3.5824      1.00000
      5      -0.3844      1.00000
      6       3.6843     -0.00000
      7       5.6793     -0.00000
      8       7.5665     -0.00000
      9       7.6202     -0.00000
     10       8.6186      0.00000
     11       8.6679      0.00000
     12       9.5632      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1254      1.00000
      2      -6.6552      1.00000
      3      -4.6764      1.00000
      4      -1.7034      1.00000
      5       1.3663      1.00000
      6       3.1679     -0.00064
      7       4.5705     -0.00000
      8       5.4154     -0.00000
      9       6.3448     -0.00000
     10       6.6718     -0.00000
     11       7.4178     -0.00000
     12       8.0265     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1254      1.00000
      2      -6.6552      1.00000
      3      -4.6764      1.00000
      4      -1.7034      1.00000
      5       1.3663      1.00000
      6       3.1679     -0.00064
      7       4.5705     -0.00000
      8       5.4154     -0.00000
      9       6.3448     -0.00000
     10       6.6718     -0.00000
     11       7.4178     -0.00000
     12       8.0265     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1254      1.00000
      2      -6.6552      1.00000
      3      -4.6764      1.00000
      4      -1.7034      1.00000
      5       1.3663      1.00000
      6       3.1679     -0.00064
      7       4.5705     -0.00000
      8       5.4154     -0.00000
      9       6.3448     -0.00000
     10       6.6718     -0.00000
     11       7.4178     -0.00000
     12       8.0265     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1254      1.00000
      2      -6.6552      1.00000
      3      -4.6764      1.00000
      4      -1.7034      1.00000
      5       1.3663      1.00000
      6       3.1679     -0.00064
      7       4.5705     -0.00000
      8       5.4154     -0.00000
      9       6.3448     -0.00000
     10       6.6718     -0.00000
     11       7.4178     -0.00000
     12       8.0265     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1254      1.00000
      2      -6.6552      1.00000
      3      -4.6764      1.00000
      4      -1.7034      1.00000
      5       1.3663      1.00000
      6       3.1679     -0.00064
      7       4.5705     -0.00000
      8       5.4154     -0.00000
      9       6.3448     -0.00000
     10       6.6718     -0.00000
     11       7.4178     -0.00000
     12       8.0265     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1254      1.00000
      2      -6.6552      1.00000
      3      -4.6764      1.00000
      4      -1.7034      1.00000
      5       1.3663      1.00000
      6       3.1679     -0.00064
      7       4.5705     -0.00000
      8       5.4154     -0.00000
      9       6.3448     -0.00000
     10       6.6718     -0.00000
     11       7.4178     -0.00000
     12       8.0265     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3010      1.00000
      2      -3.8248      1.00000
      3      -1.9042      1.00000
      4      -1.5519      1.00000
      5      -0.1313      1.00000
      6       1.2912      1.00000
      7       2.1149      1.00066
      8       4.1815     -0.00000
      9       4.7774     -0.00000
     10       5.8456     -0.00000
     11       7.0910     -0.00000
     12       7.8108     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3010      1.00000
      2      -3.8248      1.00000
      3      -1.9042      1.00000
      4      -1.5519      1.00000
      5      -0.1313      1.00000
      6       1.2912      1.00000
      7       2.1149      1.00066
      8       4.1815     -0.00000
      9       4.7774     -0.00000
     10       5.8456     -0.00000
     11       7.0910     -0.00000
     12       7.8108     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3010      1.00000
      2      -3.8248      1.00000
      3      -1.9042      1.00000
      4      -1.5519      1.00000
      5      -0.1313      1.00000
      6       1.2912      1.00000
      7       2.1149      1.00066
      8       4.1815     -0.00000
      9       4.7774     -0.00000
     10       5.8456     -0.00000
     11       7.0910     -0.00000
     12       7.8108     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3010      1.00000
      2      -3.8248      1.00000
      3      -1.9042      1.00000
      4      -1.5519      1.00000
      5      -0.1313      1.00000
      6       1.2912      1.00000
      7       2.1149      1.00066
      8       4.1815     -0.00000
      9       4.7774     -0.00000
     10       5.8456     -0.00000
     11       7.0910     -0.00000
     12       7.8108     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3010      1.00000
      2      -3.8248      1.00000
      3      -1.9042      1.00000
      4      -1.5519      1.00000
      5      -0.1313      1.00000
      6       1.2912      1.00000
      7       2.1149      1.00066
      8       4.1815     -0.00000
      9       4.7774     -0.00000
     10       5.8456     -0.00000
     11       7.0910     -0.00000
     12       7.8108     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3010      1.00000
      2      -3.8248      1.00000
      3      -1.9042      1.00000
      4      -1.5519      1.00000
      5      -0.1313      1.00000
      6       1.2912      1.00000
      7       2.1149      1.00066
      8       4.1815     -0.00000
      9       4.7774     -0.00000
     10       5.8456     -0.00000
     11       7.0910     -0.00000
     12       7.8108     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7782      1.00000
      2      -4.2947      1.00000
      3      -2.3384      1.00000
      4       0.4351      1.00000
      5       1.5263      1.00000
      6       1.8426      1.00000
      7       3.0942     -0.00297
      8       3.3594     -0.00000
      9       4.0961     -0.00000
     10       4.8272     -0.00000
     11       5.6606     -0.00000
     12       7.4652     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7782      1.00000
      2      -4.2947      1.00000
      3      -2.3384      1.00000
      4       0.4351      1.00000
      5       1.5263      1.00000
      6       1.8426      1.00000
      7       3.0942     -0.00297
      8       3.3594     -0.00000
      9       4.0961     -0.00000
     10       4.8272     -0.00000
     11       5.6606     -0.00000
     12       7.4652     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7782      1.00000
      2      -4.2947      1.00000
      3      -2.3384      1.00000
      4       0.4351      1.00000
      5       1.5263      1.00000
      6       1.8426      1.00000
      7       3.0942     -0.00297
      8       3.3594     -0.00000
      9       4.0961     -0.00000
     10       4.8272     -0.00000
     11       5.6606     -0.00000
     12       7.4652     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5215      1.00000
      2      -2.4626      1.00000
      3      -1.0723      1.00000
      4      -1.0205      1.00000
      5       0.5361      1.00000
      6       1.1506      1.00000
      7       1.4065      1.00000
      8       2.4644      1.00689
      9       4.2379     -0.00000
     10       4.3493     -0.00000
     11       5.0850     -0.00000
     12       6.6828     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5215      1.00000
      2      -2.4626      1.00000
      3      -1.0723      1.00000
      4      -1.0205      1.00000
      5       0.5361      1.00000
      6       1.1506      1.00000
      7       1.4065      1.00000
      8       2.4644      1.00689
      9       4.2379     -0.00000
     10       4.3493     -0.00000
     11       5.0850     -0.00000
     12       6.6828     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5215      1.00000
      2      -2.4626      1.00000
      3      -1.0723      1.00000
      4      -1.0205      1.00000
      5       0.5361      1.00000
      6       1.1506      1.00000
      7       1.4065      1.00000
      8       2.4644      1.00689
      9       4.2379     -0.00000
     10       4.3493     -0.00000
     11       5.0850     -0.00000
     12       6.6828     -0.00000
 Fermi energy:         2.6381382284

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4014      1.00000
      2      -9.9446      1.00000
      3      -7.9639      1.00000
      4      -5.0050      1.00000
      5      -1.7631      1.00000
      6       2.4717      0.99798
      7       4.5427     -0.00000
      8       6.5720     -0.00000
      9       6.7420     -0.00000
     10      10.7453      0.00000
     11      11.0121      0.00000
     12      15.5179      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9341      1.00000
      2      -9.4760      1.00000
      3      -7.4953      1.00000
      4      -4.5307      1.00000
      5      -1.3032      1.00000
      6       2.8892     -0.03533
      7       4.9314     -0.00000
      8       6.9492     -0.00000
      9       7.1099     -0.00000
     10      10.6332      0.00000
     11      11.1509      0.00000
     12      11.3683      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9341      1.00000
      2      -9.4760      1.00000
      3      -7.4953      1.00000
      4      -4.5307      1.00000
      5      -1.3032      1.00000
      6       2.8892     -0.03533
      7       4.9314     -0.00000
      8       6.9492     -0.00000
      9       7.1099     -0.00000
     10      10.6332      0.00000
     11      11.1509      0.00000
     12      11.3683      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9341      1.00000
      2      -9.4760      1.00000
      3      -7.4953      1.00000
      4      -4.5307      1.00000
      5      -1.3032      1.00000
      6       2.8892     -0.03533
      7       4.9314     -0.00000
      8       6.9492     -0.00000
      9       7.1099     -0.00000
     10      10.6332      0.00000
     11      11.1509      0.00000
     12      11.3683      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5309      1.00000
      2      -8.0677      1.00000
      3      -6.0871      1.00000
      4      -3.1094      1.00000
      5       0.0692      1.00000
      6       3.9884     -0.00000
      7       5.4110     -0.00000
      8       6.2305     -0.00000
      9       6.8168     -0.00000
     10       8.1060      0.00000
     11       8.2592      0.00000
     12       8.6682      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5309      1.00000
      2      -8.0677      1.00000
      3      -6.0871      1.00000
      4      -3.1094      1.00000
      5       0.0692      1.00000
      6       3.9884     -0.00000
      7       5.4110     -0.00000
      8       6.2305     -0.00000
      9       6.8168     -0.00000
     10       8.1060      0.00000
     11       8.2592      0.00000
     12       8.6682      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5309      1.00000
      2      -8.0677      1.00000
      3      -6.0871      1.00000
      4      -3.1094      1.00000
      5       0.0692      1.00000
      6       3.9884     -0.00000
      7       5.4110     -0.00000
      8       6.2305     -0.00000
      9       6.8168     -0.00000
     10       8.1060      0.00000
     11       8.2592      0.00000
     12       8.6682      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1833      1.00000
      2      -5.7116      1.00000
      3      -3.7388      1.00000
      4      -0.8528      1.00000
      5       0.3731      1.00000
      6       1.8650      1.00000
      7       2.6279      0.54721
      8       3.8436     -0.00000
      9       6.1695     -0.00000
     10       6.6917     -0.00000
     11       8.0767     -0.00000
     12       9.2338      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1833      1.00000
      2      -5.7116      1.00000
      3      -3.7388      1.00000
      4      -0.8528      1.00000
      5       0.3731      1.00000
      6       1.8650      1.00000
      7       2.6279      0.54722
      8       3.8436     -0.00000
      9       6.1695     -0.00000
     10       6.6917     -0.00000
     11       8.0767     -0.00000
     12       9.2338      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1833      1.00000
      2      -5.7116      1.00000
      3      -3.7388      1.00000
      4      -0.8528      1.00000
      5       0.3731      1.00000
      6       1.8650      1.00000
      7       2.6279      0.54721
      8       3.8436     -0.00000
      9       6.1695     -0.00000
     10       6.6917     -0.00000
     11       8.0767     -0.00000
     12       9.2338      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9019      1.00000
      2      -3.8546      1.00000
      3      -2.4861      1.00000
      4      -2.3937      1.00000
      5      -0.7752      1.00000
      6       0.0598      1.00000
      7       2.4730      0.99689
      8       2.9384     -0.02792
      9       5.3213     -0.00000
     10       5.8223     -0.00000
     11       8.6703      0.00000
     12       9.1614      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9019      1.00000
      2      -3.8546      1.00000
      3      -2.4861      1.00000
      4      -2.3937      1.00000
      5      -0.7752      1.00000
      6       0.0598      1.00000
      7       2.4730      0.99689
      8       2.9384     -0.02792
      9       5.3213     -0.00000
     10       5.8223     -0.00000
     11       8.6703      0.00000
     12       9.1613      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9019      1.00000
      2      -3.8546      1.00000
      3      -2.4861      1.00000
      4      -2.3937      1.00000
      5      -0.7752      1.00000
      6       0.0598      1.00000
      7       2.4730      0.99689
      8       2.9384     -0.02792
      9       5.3213     -0.00000
     10       5.8223     -0.00000
     11       8.6703      0.00000
     12       9.1613      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9991      1.00000
      2      -8.5376      1.00000
      3      -6.5569      1.00000
      4      -3.5824      1.00000
      5      -0.3844      1.00000
      6       3.6843     -0.00000
      7       5.6793     -0.00000
      8       7.5665     -0.00000
      9       7.6202     -0.00000
     10       8.6186      0.00000
     11       8.6679      0.00000
     12       9.5633      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9991      1.00000
      2      -8.5376      1.00000
      3      -6.5569      1.00000
      4      -3.5824      1.00000
      5      -0.3844      1.00000
      6       3.6843     -0.00000
      7       5.6793     -0.00000
      8       7.5665     -0.00000
      9       7.6202     -0.00000
     10       8.6186      0.00000
     11       8.6679      0.00000
     12       9.5633      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9991      1.00000
      2      -8.5376      1.00000
      3      -6.5569      1.00000
      4      -3.5824      1.00000
      5      -0.3844      1.00000
      6       3.6843     -0.00000
      7       5.6793     -0.00000
      8       7.5665     -0.00000
      9       7.6202     -0.00000
     10       8.6186      0.00000
     11       8.6679      0.00000
     12       9.5633      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1254      1.00000
      2      -6.6552      1.00000
      3      -4.6764      1.00000
      4      -1.7034      1.00000
      5       1.3663      1.00000
      6       3.1679     -0.00064
      7       4.5705     -0.00000
      8       5.4154     -0.00000
      9       6.3448     -0.00000
     10       6.6718     -0.00000
     11       7.4178     -0.00000
     12       8.0265     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1254      1.00000
      2      -6.6552      1.00000
      3      -4.6764      1.00000
      4      -1.7034      1.00000
      5       1.3663      1.00000
      6       3.1679     -0.00064
      7       4.5705     -0.00000
      8       5.4154     -0.00000
      9       6.3448     -0.00000
     10       6.6718     -0.00000
     11       7.4178     -0.00000
     12       8.0265     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1254      1.00000
      2      -6.6552      1.00000
      3      -4.6764      1.00000
      4      -1.7034      1.00000
      5       1.3663      1.00000
      6       3.1679     -0.00064
      7       4.5705     -0.00000
      8       5.4154     -0.00000
      9       6.3448     -0.00000
     10       6.6718     -0.00000
     11       7.4178     -0.00000
     12       8.0265     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1254      1.00000
      2      -6.6552      1.00000
      3      -4.6764      1.00000
      4      -1.7034      1.00000
      5       1.3663      1.00000
      6       3.1679     -0.00064
      7       4.5705     -0.00000
      8       5.4154     -0.00000
      9       6.3448     -0.00000
     10       6.6718     -0.00000
     11       7.4178     -0.00000
     12       8.0265     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1254      1.00000
      2      -6.6552      1.00000
      3      -4.6764      1.00000
      4      -1.7034      1.00000
      5       1.3663      1.00000
      6       3.1679     -0.00064
      7       4.5705     -0.00000
      8       5.4154     -0.00000
      9       6.3448     -0.00000
     10       6.6718     -0.00000
     11       7.4178     -0.00000
     12       8.0265     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1254      1.00000
      2      -6.6552      1.00000
      3      -4.6764      1.00000
      4      -1.7034      1.00000
      5       1.3663      1.00000
      6       3.1679     -0.00064
      7       4.5705     -0.00000
      8       5.4154     -0.00000
      9       6.3448     -0.00000
     10       6.6718     -0.00000
     11       7.4178     -0.00000
     12       8.0265     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3010      1.00000
      2      -3.8248      1.00000
      3      -1.9042      1.00000
      4      -1.5519      1.00000
      5      -0.1313      1.00000
      6       1.2912      1.00000
      7       2.1149      1.00066
      8       4.1815     -0.00000
      9       4.7774     -0.00000
     10       5.8456     -0.00000
     11       7.0910     -0.00000
     12       7.8108     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3010      1.00000
      2      -3.8248      1.00000
      3      -1.9042      1.00000
      4      -1.5519      1.00000
      5      -0.1313      1.00000
      6       1.2912      1.00000
      7       2.1149      1.00066
      8       4.1815     -0.00000
      9       4.7774     -0.00000
     10       5.8456     -0.00000
     11       7.0910     -0.00000
     12       7.8108     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3010      1.00000
      2      -3.8248      1.00000
      3      -1.9042      1.00000
      4      -1.5519      1.00000
      5      -0.1313      1.00000
      6       1.2912      1.00000
      7       2.1149      1.00066
      8       4.1815     -0.00000
      9       4.7774     -0.00000
     10       5.8456     -0.00000
     11       7.0910     -0.00000
     12       7.8108     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3010      1.00000
      2      -3.8248      1.00000
      3      -1.9042      1.00000
      4      -1.5519      1.00000
      5      -0.1313      1.00000
      6       1.2912      1.00000
      7       2.1149      1.00066
      8       4.1815     -0.00000
      9       4.7774     -0.00000
     10       5.8456     -0.00000
     11       7.0910     -0.00000
     12       7.8108     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3010      1.00000
      2      -3.8248      1.00000
      3      -1.9042      1.00000
      4      -1.5519      1.00000
      5      -0.1313      1.00000
      6       1.2912      1.00000
      7       2.1149      1.00066
      8       4.1815     -0.00000
      9       4.7774     -0.00000
     10       5.8456     -0.00000
     11       7.0910     -0.00000
     12       7.8108     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3010      1.00000
      2      -3.8248      1.00000
      3      -1.9042      1.00000
      4      -1.5519      1.00000
      5      -0.1313      1.00000
      6       1.2912      1.00000
      7       2.1149      1.00066
      8       4.1815     -0.00000
      9       4.7774     -0.00000
     10       5.8456     -0.00000
     11       7.0910     -0.00000
     12       7.8108     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7782      1.00000
      2      -4.2947      1.00000
      3      -2.3384      1.00000
      4       0.4351      1.00000
      5       1.5263      1.00000
      6       1.8426      1.00000
      7       3.0942     -0.00297
      8       3.3594     -0.00000
      9       4.0961     -0.00000
     10       4.8272     -0.00000
     11       5.6606     -0.00000
     12       7.4652     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7782      1.00000
      2      -4.2947      1.00000
      3      -2.3384      1.00000
      4       0.4351      1.00000
      5       1.5263      1.00000
      6       1.8426      1.00000
      7       3.0942     -0.00297
      8       3.3594     -0.00000
      9       4.0961     -0.00000
     10       4.8272     -0.00000
     11       5.6606     -0.00000
     12       7.4652     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7782      1.00000
      2      -4.2947      1.00000
      3      -2.3384      1.00000
      4       0.4351      1.00000
      5       1.5263      1.00000
      6       1.8426      1.00000
      7       3.0942     -0.00297
      8       3.3594     -0.00000
      9       4.0961     -0.00000
     10       4.8272     -0.00000
     11       5.6606     -0.00000
     12       7.4652     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5215      1.00000
      2      -2.4626      1.00000
      3      -1.0723      1.00000
      4      -1.0205      1.00000
      5       0.5361      1.00000
      6       1.1506      1.00000
      7       1.4065      1.00000
      8       2.4644      1.00689
      9       4.2379     -0.00000
     10       4.3493     -0.00000
     11       5.0850     -0.00000
     12       6.6828     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5215      1.00000
      2      -2.4626      1.00000
      3      -1.0723      1.00000
      4      -1.0205      1.00000
      5       0.5361      1.00000
      6       1.1506      1.00000
      7       1.4065      1.00000
      8       2.4644      1.00689
      9       4.2379     -0.00000
     10       4.3493     -0.00000
     11       5.0850     -0.00000
     12       6.6828     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5215      1.00000
      2      -2.4626      1.00000
      3      -1.0723      1.00000
      4      -1.0205      1.00000
      5       0.5361      1.00000
      6       1.1506      1.00000
      7       1.4065      1.00000
      8       2.4644      1.00689
      9       4.2379     -0.00000
     10       4.3493     -0.00000
     11       5.0850     -0.00000
     12       6.6828     -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
  8.082  13.796   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.796  23.545   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.784  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.082  13.796   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.796  23.545   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.784  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
118.036 -63.033  -0.000  -0.432  -0.000   0.000   0.030   0.000
-63.033  33.661   0.000   0.221   0.000  -0.000  -0.015  -0.000
 -0.000   0.000   2.113   0.000  -0.000  -0.328  -0.000   0.000
 -0.432   0.221   0.000   1.640   0.000  -0.000  -0.253  -0.000
 -0.000   0.000  -0.000   0.000   2.113   0.000  -0.000  -0.328
  0.000  -0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
  0.030  -0.015  -0.000  -0.253  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.3708: real time     29.4716
    FORNL :  cpu time      0.1796: real time      0.1809
    FORCOR:  cpu time      1.1965: real time      1.1993
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.178E-06 -.144E-06 0.158E+03   0.504E-13 0.260E-13 -.157E+03   0.109E-06 0.106E-06 -.857E+00
   0.234E-06 0.799E-07 0.551E+02   -.164E-12 -.957E-13 -.544E+02   -.114E-06 -.872E-08 -.775E+00
   0.203E-06 0.289E-07 -.551E+02   0.164E-12 0.969E-13 0.543E+02   -.245E-06 -.423E-07 0.775E+00
   0.253E-06 0.121E-06 -.158E+03   -.457E-13 -.279E-13 0.157E+03   -.680E-07 -.121E-07 0.862E+00
 -----------------------------------------------------------------------------------------------
   -.729E-06 -.642E-06 -.713E-02   0.416E-14 -.674E-15 0.000E+00   -.318E-06 0.424E-07 0.621E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.005290
      1.42873      0.82488      2.33675        -0.000001     -0.000000      0.000973
      2.85746      1.64976      4.57095         0.000001      0.000001      0.000158
      0.00000      0.00000      6.90721        -0.000000     -0.000000     -0.006420
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.001296


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98155891 eV

  energy  without entropy=      -10.98218329  energy(sigma->0) =      -10.98176704
 
 d Force = 0.6031567E-05[-0.249E-04, 0.369E-04]  d Energy =-0.3882752E-05 0.991E-05
 d Force = 0.7492465E+00[ 0.749E+00, 0.750E+00]  d Ewald  = 0.7492465E+00-0.552E-08


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


    POTLOK:  cpu time      1.1963: real time      1.1991


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.204E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.0221
 eigenvalue spectrum of G is  7.0221


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


    WAVPRE:  cpu time      0.0035: real time      0.0443
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0167: real time      0.0167
    POTLOK:  cpu time      1.1985: real time      1.2013
    EDDIAG:  cpu time     40.0064: real time     40.1485
    CHARGE:  cpu time      0.0743: real time      0.0747
 writing wavefunctions
     LOOP+:  cpu time    403.2137: real time    404.8847


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


    POTLOK:  cpu time      0.4088: real time      0.4100
    SETDIJ:  cpu time      0.7911: real time      0.7928
    TRIAL :  cpu time     40.2240: real time     40.3676
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0754
    --------------------------------------------
      LOOP:  cpu time     41.5024: real time     41.7285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8488095E-04  (-0.6747234E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009414 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.55165429
  -Hartree energ DENC   =      -529.59936648
  -exchange      EXHF   =        26.71080290
  -V(xc)+E(xc)   XCENC  =       -66.83380674
  PAW double counting   =     82174.76112133   -82094.00736929
  entropy T*S    EENTRO =         0.00062829
  eigenvalues    EBANDS =       -34.47455942
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98146804 eV

  energy without entropy =      -10.98209633  energy(sigma->0) =      -10.98167747
  exchange ACFDT corr.  =        -0.00139201  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4057: real time      0.4068
    SETDIJ:  cpu time      0.7953: real time      0.7970
    TRIAL :  cpu time     40.1372: real time     40.2794
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.4145: real time     41.5599

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4834530E-04  (-0.3700530E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009409 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.55165429
  -Hartree energ DENC   =      -529.70009658
  -exchange      EXHF   =        26.71147386
  -V(xc)+E(xc)   XCENC  =       -66.83357896
  PAW double counting   =     82175.66753353   -82094.91379178
  entropy T*S    EENTRO =         0.00063377
  eigenvalues    EBANDS =       -34.37477220
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98151638 eV

  energy without entropy =      -10.98215015  energy(sigma->0) =      -10.98172764
  exchange ACFDT corr.  =        -0.00138844  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4088: real time      0.4099
    SETDIJ:  cpu time      0.7914: real time      0.7931
    TRIAL :  cpu time     40.0063: real time     40.1484
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0755
    --------------------------------------------
      LOOP:  cpu time     41.2831: real time     41.4284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2624465E-04  (-0.2205582E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009389 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.55165429
  -Hartree energ DENC   =      -529.77811940
  -exchange      EXHF   =        26.71206839
  -V(xc)+E(xc)   XCENC  =       -66.83337562
  PAW double counting   =     82177.34831457   -82096.59459151
  entropy T*S    EENTRO =         0.00063579
  eigenvalues    EBANDS =       -34.29756025
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98154263 eV

  energy without entropy =      -10.98217842  energy(sigma->0) =      -10.98175456
  exchange ACFDT corr.  =        -0.00138480  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4083: real time      0.4094
    SETDIJ:  cpu time      0.7920: real time      0.7937
    TRIAL :  cpu time     40.2305: real time     40.3727
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0754
    --------------------------------------------
      LOOP:  cpu time     41.5074: real time     41.6528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1644663E-04  (-0.1254337E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009361 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.55165429
  -Hartree energ DENC   =      -529.79007256
  -exchange      EXHF   =        26.71228609
  -V(xc)+E(xc)   XCENC  =       -66.83330097
  PAW double counting   =     82179.28854342   -82098.53480807
  entropy T*S    EENTRO =         0.00063514
  eigenvalues    EBANDS =       -34.28593022
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98155907 eV

  energy without entropy =      -10.98219421  energy(sigma->0) =      -10.98177079
  exchange ACFDT corr.  =        -0.00138306  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4066: real time      0.4077
    SETDIJ:  cpu time      0.7908: real time      0.7924
    TRIAL :  cpu time     40.1716: real time     40.3136
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     39.9036: real time     40.0438
    CHARGE:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     81.3486: real time     81.6341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9221811E-05  (-0.6129187E-05)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009334 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.55165429
  -Hartree energ DENC   =      -529.76177073
  -exchange      EXHF   =        26.71210979
  -V(xc)+E(xc)   XCENC  =       -66.83332131
  PAW double counting   =     82181.31623902   -82100.56249169
  entropy T*S    EENTRO =         0.00063372
  eigenvalues    EBANDS =       -34.31416958
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98156829 eV

  energy without entropy =      -10.98220201  energy(sigma->0) =      -10.98177953
  exchange ACFDT corr.  =        -0.00138311  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8913


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2984       2 -70.2908       3 -70.2857       4 -70.2920
 
 
 
 E-fermi :   2.6370     XC(G=0):  -4.7488     alpha+bet : -8.1680

 Fermi energy:         2.6369680463

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4069      1.00000
      2      -9.9471      1.00000
      3      -7.9651      1.00000
      4      -5.0047      1.00000
      5      -1.7637      1.00000
      6       2.4733      0.99570
      7       4.5460     -0.00000
      8       6.5737     -0.00000
      9       6.7461     -0.00000
     10      10.7478      0.00000
     11      11.0139      0.00000
     12      15.4807      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9397      1.00000
      2      -9.4785      1.00000
      3      -7.4966      1.00000
      4      -4.5304      1.00000
      5      -1.3039      1.00000
      6       2.8907     -0.03523
      7       4.9347     -0.00000
      8       6.9508     -0.00000
      9       7.1138     -0.00000
     10      10.6297      0.00000
     11      11.1529      0.00000
     12      11.3679      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9397      1.00000
      2      -9.4785      1.00000
      3      -7.4966      1.00000
      4      -4.5304      1.00000
      5      -1.3039      1.00000
      6       2.8907     -0.03523
      7       4.9347     -0.00000
      8       6.9508     -0.00000
      9       7.1138     -0.00000
     10      10.6297      0.00000
     11      11.1529      0.00000
     12      11.3679      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9397      1.00000
      2      -9.4785      1.00000
      3      -7.4966      1.00000
      4      -4.5304      1.00000
      5      -1.3039      1.00000
      6       2.8907     -0.03523
      7       4.9347     -0.00000
      8       6.9508     -0.00000
      9       7.1138     -0.00000
     10      10.6297      0.00000
     11      11.1529      0.00000
     12      11.3679      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5364      1.00000
      2      -8.0702      1.00000
      3      -6.0883      1.00000
      4      -3.1091      1.00000
      5       0.0686      1.00000
      6       3.9890     -0.00000
      7       5.4077     -0.00000
      8       6.2327     -0.00000
      9       6.8144     -0.00000
     10       8.1080      0.00000
     11       8.2606      0.00000
     12       8.6688      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5364      1.00000
      2      -8.0702      1.00000
      3      -6.0883      1.00000
      4      -3.1091      1.00000
      5       0.0686      1.00000
      6       3.9890     -0.00000
      7       5.4077     -0.00000
      8       6.2327     -0.00000
      9       6.8144     -0.00000
     10       8.1080      0.00000
     11       8.2606      0.00000
     12       8.6688      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5364      1.00000
      2      -8.0702      1.00000
      3      -6.0883      1.00000
      4      -3.1091      1.00000
      5       0.0686      1.00000
      6       3.9890     -0.00000
      7       5.4077     -0.00000
      8       6.2327     -0.00000
      9       6.8144     -0.00000
     10       8.1080      0.00000
     11       8.2606      0.00000
     12       8.6688      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1889      1.00000
      2      -5.7142      1.00000
      3      -3.7402      1.00000
      4      -0.8531      1.00000
      5       0.3682      1.00000
      6       1.8630      1.00000
      7       2.6271      0.54710
      8       3.8422     -0.00000
      9       6.1705     -0.00000
     10       6.6922     -0.00000
     11       8.0799     -0.00000
     12       9.2336      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1889      1.00000
      2      -5.7142      1.00000
      3      -3.7402      1.00000
      4      -0.8531      1.00000
      5       0.3682      1.00000
      6       1.8630      1.00000
      7       2.6271      0.54710
      8       3.8422     -0.00000
      9       6.1705     -0.00000
     10       6.6922     -0.00000
     11       8.0799     -0.00000
     12       9.2336      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1889      1.00000
      2      -5.7142      1.00000
      3      -3.7402      1.00000
      4      -0.8531      1.00000
      5       0.3682      1.00000
      6       1.8630      1.00000
      7       2.6271      0.54710
      8       3.8422     -0.00000
      9       6.1705     -0.00000
     10       6.6922     -0.00000
     11       8.0799     -0.00000
     12       9.2336      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9075      1.00000
      2      -3.8602      1.00000
      3      -2.4892      1.00000
      4      -2.3959      1.00000
      5      -0.7766      1.00000
      6       0.0589      1.00000
      7       2.4736      0.99545
      8       2.9383     -0.02774
      9       5.3206     -0.00000
     10       5.8221     -0.00000
     11       8.6720      0.00000
     12       9.1609      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9075      1.00000
      2      -3.8602      1.00000
      3      -2.4892      1.00000
      4      -2.3959      1.00000
      5      -0.7766      1.00000
      6       0.0589      1.00000
      7       2.4736      0.99545
      8       2.9383     -0.02774
      9       5.3206     -0.00000
     10       5.8221     -0.00000
     11       8.6720      0.00000
     12       9.1609      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9075      1.00000
      2      -3.8602      1.00000
      3      -2.4892      1.00000
      4      -2.3959      1.00000
      5      -0.7766      1.00000
      6       0.0589      1.00000
      7       2.4736      0.99545
      8       2.9383     -0.02774
      9       5.3206     -0.00000
     10       5.8221     -0.00000
     11       8.6720      0.00000
     12       9.1610      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0046      1.00000
      2      -8.5401      1.00000
      3      -6.5582      1.00000
      4      -3.5821      1.00000
      5      -0.3850      1.00000
      6       3.6856     -0.00000
      7       5.6824     -0.00000
      8       7.5669     -0.00000
      9       7.6216     -0.00000
     10       8.6148      0.00000
     11       8.6650      0.00000
     12       9.5613      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0046      1.00000
      2      -8.5401      1.00000
      3      -6.5582      1.00000
      4      -3.5821      1.00000
      5      -0.3850      1.00000
      6       3.6856     -0.00000
      7       5.6824     -0.00000
      8       7.5669     -0.00000
      9       7.6216     -0.00000
     10       8.6148      0.00000
     11       8.6650      0.00000
     12       9.5613      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0046      1.00000
      2      -8.5401      1.00000
      3      -6.5582      1.00000
      4      -3.5821      1.00000
      5      -0.3850      1.00000
      6       3.6856     -0.00000
      7       5.6824     -0.00000
      8       7.5669     -0.00000
      9       7.6216     -0.00000
     10       8.6148      0.00000
     11       8.6650      0.00000
     12       9.5612      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1309      1.00000
      2      -6.6577      1.00000
      3      -4.6777      1.00000
      4      -1.7032      1.00000
      5       1.3653      1.00000
      6       3.1630     -0.00067
      7       4.5683     -0.00000
      8       5.4153     -0.00000
      9       6.3433     -0.00000
     10       6.6686     -0.00000
     11       7.4202     -0.00000
     12       8.0246     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1309      1.00000
      2      -6.6577      1.00000
      3      -4.6777      1.00000
      4      -1.7032      1.00000
      5       1.3653      1.00000
      6       3.1630     -0.00067
      7       4.5683     -0.00000
      8       5.4153     -0.00000
      9       6.3433     -0.00000
     10       6.6686     -0.00000
     11       7.4202     -0.00000
     12       8.0246     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1309      1.00000
      2      -6.6577      1.00000
      3      -4.6777      1.00000
      4      -1.7032      1.00000
      5       1.3653      1.00000
      6       3.1630     -0.00067
      7       4.5683     -0.00000
      8       5.4153     -0.00000
      9       6.3433     -0.00000
     10       6.6686     -0.00000
     11       7.4202     -0.00000
     12       8.0246     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1309      1.00000
      2      -6.6577      1.00000
      3      -4.6777      1.00000
      4      -1.7032      1.00000
      5       1.3653      1.00000
      6       3.1630     -0.00067
      7       4.5683     -0.00000
      8       5.4153     -0.00000
      9       6.3433     -0.00000
     10       6.6686     -0.00000
     11       7.4202     -0.00000
     12       8.0246     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1309      1.00000
      2      -6.6577      1.00000
      3      -4.6777      1.00000
      4      -1.7032      1.00000
      5       1.3653      1.00000
      6       3.1630     -0.00067
      7       4.5683     -0.00000
      8       5.4153     -0.00000
      9       6.3433     -0.00000
     10       6.6686     -0.00000
     11       7.4202     -0.00000
     12       8.0246     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1309      1.00000
      2      -6.6577      1.00000
      3      -4.6777      1.00000
      4      -1.7032      1.00000
      5       1.3653      1.00000
      6       3.1630     -0.00067
      7       4.5683     -0.00000
      8       5.4153     -0.00000
      9       6.3433     -0.00000
     10       6.6686     -0.00000
     11       7.4202     -0.00000
     12       8.0246     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3066      1.00000
      2      -3.8274      1.00000
      3      -1.9058      1.00000
      4      -1.5575      1.00000
      5      -0.1336      1.00000
      6       1.2912      1.00000
      7       2.1137      1.00066
      8       4.1807     -0.00000
      9       4.7767     -0.00000
     10       5.8417     -0.00000
     11       7.0897     -0.00000
     12       7.8100     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3066      1.00000
      2      -3.8274      1.00000
      3      -1.9058      1.00000
      4      -1.5575      1.00000
      5      -0.1336      1.00000
      6       1.2912      1.00000
      7       2.1137      1.00066
      8       4.1807     -0.00000
      9       4.7767     -0.00000
     10       5.8417     -0.00000
     11       7.0897     -0.00000
     12       7.8100     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3066      1.00000
      2      -3.8274      1.00000
      3      -1.9058      1.00000
      4      -1.5575      1.00000
      5      -0.1336      1.00000
      6       1.2912      1.00000
      7       2.1137      1.00066
      8       4.1807     -0.00000
      9       4.7767     -0.00000
     10       5.8417     -0.00000
     11       7.0897     -0.00000
     12       7.8100     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3066      1.00000
      2      -3.8274      1.00000
      3      -1.9058      1.00000
      4      -1.5575      1.00000
      5      -0.1336      1.00000
      6       1.2912      1.00000
      7       2.1137      1.00066
      8       4.1807     -0.00000
      9       4.7767     -0.00000
     10       5.8417     -0.00000
     11       7.0897     -0.00000
     12       7.8100     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3066      1.00000
      2      -3.8274      1.00000
      3      -1.9058      1.00000
      4      -1.5575      1.00000
      5      -0.1336      1.00000
      6       1.2912      1.00000
      7       2.1137      1.00066
      8       4.1807     -0.00000
      9       4.7767     -0.00000
     10       5.8417     -0.00000
     11       7.0897     -0.00000
     12       7.8100     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3066      1.00000
      2      -3.8274      1.00000
      3      -1.9058      1.00000
      4      -1.5575      1.00000
      5      -0.1336      1.00000
      6       1.2912      1.00000
      7       2.1137      1.00066
      8       4.1807     -0.00000
      9       4.7767     -0.00000
     10       5.8417     -0.00000
     11       7.0897     -0.00000
     12       7.8100     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7838      1.00000
      2      -4.2973      1.00000
      3      -2.3398      1.00000
      4       0.4343      1.00000
      5       1.5208      1.00000
      6       1.8377      1.00000
      7       3.0924     -0.00306
      8       3.3569     -0.00000
      9       4.0953     -0.00000
     10       4.8259     -0.00000
     11       5.6597     -0.00000
     12       7.4662     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7838      1.00000
      2      -4.2973      1.00000
      3      -2.3398      1.00000
      4       0.4343      1.00000
      5       1.5208      1.00000
      6       1.8377      1.00000
      7       3.0924     -0.00306
      8       3.3569     -0.00000
      9       4.0953     -0.00000
     10       4.8259     -0.00000
     11       5.6597     -0.00000
     12       7.4662     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7838      1.00000
      2      -4.2973      1.00000
      3      -2.3398      1.00000
      4       0.4343      1.00000
      5       1.5208      1.00000
      6       1.8377      1.00000
      7       3.0924     -0.00306
      8       3.3569     -0.00000
      9       4.0953     -0.00000
     10       4.8259     -0.00000
     11       5.6597     -0.00000
     12       7.4662     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5272      1.00000
      2      -2.4682      1.00000
      3      -1.0755      1.00000
      4      -1.0228      1.00000
      5       0.5345      1.00000
      6       1.1450      1.00000
      7       1.4055      1.00000
      8       2.4624      1.00808
      9       4.2379     -0.00000
     10       4.3497     -0.00000
     11       5.0840     -0.00000
     12       6.6823     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5272      1.00000
      2      -2.4682      1.00000
      3      -1.0755      1.00000
      4      -1.0228      1.00000
      5       0.5345      1.00000
      6       1.1450      1.00000
      7       1.4055      1.00000
      8       2.4624      1.00808
      9       4.2379     -0.00000
     10       4.3497     -0.00000
     11       5.0840     -0.00000
     12       6.6823     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5272      1.00000
      2      -2.4682      1.00000
      3      -1.0755      1.00000
      4      -1.0228      1.00000
      5       0.5345      1.00000
      6       1.1450      1.00000
      7       1.4055      1.00000
      8       2.4624      1.00808
      9       4.2379     -0.00000
     10       4.3497     -0.00000
     11       5.0840     -0.00000
     12       6.6823     -0.00000
 Fermi energy:         2.6369680463

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4069      1.00000
      2      -9.9471      1.00000
      3      -7.9651      1.00000
      4      -5.0047      1.00000
      5      -1.7637      1.00000
      6       2.4733      0.99570
      7       4.5460     -0.00000
      8       6.5737     -0.00000
      9       6.7461     -0.00000
     10      10.7478      0.00000
     11      11.0139      0.00000
     12      15.5120      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9397      1.00000
      2      -9.4785      1.00000
      3      -7.4966      1.00000
      4      -4.5304      1.00000
      5      -1.3039      1.00000
      6       2.8907     -0.03523
      7       4.9347     -0.00000
      8       6.9508     -0.00000
      9       7.1138     -0.00000
     10      10.6297      0.00000
     11      11.1529      0.00000
     12      11.3679      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9397      1.00000
      2      -9.4785      1.00000
      3      -7.4966      1.00000
      4      -4.5304      1.00000
      5      -1.3039      1.00000
      6       2.8907     -0.03523
      7       4.9347     -0.00000
      8       6.9508     -0.00000
      9       7.1138     -0.00000
     10      10.6297      0.00000
     11      11.1529      0.00000
     12      11.3679      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9397      1.00000
      2      -9.4785      1.00000
      3      -7.4966      1.00000
      4      -4.5304      1.00000
      5      -1.3039      1.00000
      6       2.8907     -0.03523
      7       4.9347     -0.00000
      8       6.9508     -0.00000
      9       7.1138     -0.00000
     10      10.6297      0.00000
     11      11.1529      0.00000
     12      11.3679      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5364      1.00000
      2      -8.0702      1.00000
      3      -6.0883      1.00000
      4      -3.1091      1.00000
      5       0.0686      1.00000
      6       3.9890     -0.00000
      7       5.4077     -0.00000
      8       6.2327     -0.00000
      9       6.8144     -0.00000
     10       8.1080      0.00000
     11       8.2606      0.00000
     12       8.6688      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5364      1.00000
      2      -8.0702      1.00000
      3      -6.0883      1.00000
      4      -3.1091      1.00000
      5       0.0686      1.00000
      6       3.9890     -0.00000
      7       5.4077     -0.00000
      8       6.2327     -0.00000
      9       6.8144     -0.00000
     10       8.1080      0.00000
     11       8.2606      0.00000
     12       8.6688      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5364      1.00000
      2      -8.0702      1.00000
      3      -6.0883      1.00000
      4      -3.1091      1.00000
      5       0.0686      1.00000
      6       3.9890     -0.00000
      7       5.4077     -0.00000
      8       6.2327     -0.00000
      9       6.8144     -0.00000
     10       8.1080      0.00000
     11       8.2606      0.00000
     12       8.6688      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1889      1.00000
      2      -5.7142      1.00000
      3      -3.7402      1.00000
      4      -0.8531      1.00000
      5       0.3682      1.00000
      6       1.8630      1.00000
      7       2.6271      0.54710
      8       3.8422     -0.00000
      9       6.1705     -0.00000
     10       6.6922     -0.00000
     11       8.0799     -0.00000
     12       9.2336      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1889      1.00000
      2      -5.7142      1.00000
      3      -3.7402      1.00000
      4      -0.8531      1.00000
      5       0.3682      1.00000
      6       1.8630      1.00000
      7       2.6271      0.54710
      8       3.8422     -0.00000
      9       6.1705     -0.00000
     10       6.6922     -0.00000
     11       8.0799     -0.00000
     12       9.2336      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1889      1.00000
      2      -5.7142      1.00000
      3      -3.7402      1.00000
      4      -0.8531      1.00000
      5       0.3682      1.00000
      6       1.8630      1.00000
      7       2.6271      0.54710
      8       3.8422     -0.00000
      9       6.1705     -0.00000
     10       6.6922     -0.00000
     11       8.0799     -0.00000
     12       9.2336      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9075      1.00000
      2      -3.8602      1.00000
      3      -2.4892      1.00000
      4      -2.3959      1.00000
      5      -0.7766      1.00000
      6       0.0589      1.00000
      7       2.4736      0.99545
      8       2.9383     -0.02774
      9       5.3206     -0.00000
     10       5.8221     -0.00000
     11       8.6720      0.00000
     12       9.1609      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9075      1.00000
      2      -3.8602      1.00000
      3      -2.4892      1.00000
      4      -2.3959      1.00000
      5      -0.7766      1.00000
      6       0.0589      1.00000
      7       2.4736      0.99545
      8       2.9383     -0.02774
      9       5.3206     -0.00000
     10       5.8221     -0.00000
     11       8.6720      0.00000
     12       9.1609      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9075      1.00000
      2      -3.8602      1.00000
      3      -2.4892      1.00000
      4      -2.3959      1.00000
      5      -0.7766      1.00000
      6       0.0589      1.00000
      7       2.4736      0.99545
      8       2.9383     -0.02774
      9       5.3206     -0.00000
     10       5.8221     -0.00000
     11       8.6720      0.00000
     12       9.1609      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0046      1.00000
      2      -8.5401      1.00000
      3      -6.5582      1.00000
      4      -3.5821      1.00000
      5      -0.3850      1.00000
      6       3.6856     -0.00000
      7       5.6824     -0.00000
      8       7.5669     -0.00000
      9       7.6216     -0.00000
     10       8.6148      0.00000
     11       8.6650      0.00000
     12       9.5613      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0046      1.00000
      2      -8.5401      1.00000
      3      -6.5582      1.00000
      4      -3.5821      1.00000
      5      -0.3850      1.00000
      6       3.6856     -0.00000
      7       5.6824     -0.00000
      8       7.5669     -0.00000
      9       7.6216     -0.00000
     10       8.6148      0.00000
     11       8.6650      0.00000
     12       9.5613      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0046      1.00000
      2      -8.5401      1.00000
      3      -6.5582      1.00000
      4      -3.5821      1.00000
      5      -0.3850      1.00000
      6       3.6856     -0.00000
      7       5.6824     -0.00000
      8       7.5669     -0.00000
      9       7.6216     -0.00000
     10       8.6148      0.00000
     11       8.6650      0.00000
     12       9.5613      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1309      1.00000
      2      -6.6577      1.00000
      3      -4.6777      1.00000
      4      -1.7032      1.00000
      5       1.3653      1.00000
      6       3.1630     -0.00067
      7       4.5683     -0.00000
      8       5.4153     -0.00000
      9       6.3433     -0.00000
     10       6.6686     -0.00000
     11       7.4202     -0.00000
     12       8.0246     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1309      1.00000
      2      -6.6577      1.00000
      3      -4.6777      1.00000
      4      -1.7032      1.00000
      5       1.3653      1.00000
      6       3.1630     -0.00067
      7       4.5683     -0.00000
      8       5.4153     -0.00000
      9       6.3433     -0.00000
     10       6.6686     -0.00000
     11       7.4202     -0.00000
     12       8.0246     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1309      1.00000
      2      -6.6577      1.00000
      3      -4.6777      1.00000
      4      -1.7032      1.00000
      5       1.3653      1.00000
      6       3.1630     -0.00067
      7       4.5683     -0.00000
      8       5.4153     -0.00000
      9       6.3433     -0.00000
     10       6.6686     -0.00000
     11       7.4202     -0.00000
     12       8.0246     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1309      1.00000
      2      -6.6577      1.00000
      3      -4.6777      1.00000
      4      -1.7032      1.00000
      5       1.3653      1.00000
      6       3.1630     -0.00067
      7       4.5683     -0.00000
      8       5.4153     -0.00000
      9       6.3433     -0.00000
     10       6.6686     -0.00000
     11       7.4202     -0.00000
     12       8.0246     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1309      1.00000
      2      -6.6577      1.00000
      3      -4.6777      1.00000
      4      -1.7032      1.00000
      5       1.3653      1.00000
      6       3.1630     -0.00067
      7       4.5683     -0.00000
      8       5.4153     -0.00000
      9       6.3433     -0.00000
     10       6.6686     -0.00000
     11       7.4202     -0.00000
     12       8.0246     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1309      1.00000
      2      -6.6577      1.00000
      3      -4.6777      1.00000
      4      -1.7032      1.00000
      5       1.3653      1.00000
      6       3.1630     -0.00067
      7       4.5683     -0.00000
      8       5.4153     -0.00000
      9       6.3433     -0.00000
     10       6.6686     -0.00000
     11       7.4202     -0.00000
     12       8.0246     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3066      1.00000
      2      -3.8274      1.00000
      3      -1.9058      1.00000
      4      -1.5575      1.00000
      5      -0.1336      1.00000
      6       1.2912      1.00000
      7       2.1137      1.00066
      8       4.1807     -0.00000
      9       4.7767     -0.00000
     10       5.8417     -0.00000
     11       7.0897     -0.00000
     12       7.8100     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3066      1.00000
      2      -3.8274      1.00000
      3      -1.9058      1.00000
      4      -1.5575      1.00000
      5      -0.1336      1.00000
      6       1.2912      1.00000
      7       2.1137      1.00066
      8       4.1807     -0.00000
      9       4.7767     -0.00000
     10       5.8417     -0.00000
     11       7.0897     -0.00000
     12       7.8100     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3066      1.00000
      2      -3.8274      1.00000
      3      -1.9058      1.00000
      4      -1.5575      1.00000
      5      -0.1336      1.00000
      6       1.2912      1.00000
      7       2.1137      1.00066
      8       4.1807     -0.00000
      9       4.7767     -0.00000
     10       5.8417     -0.00000
     11       7.0897     -0.00000
     12       7.8100     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3066      1.00000
      2      -3.8274      1.00000
      3      -1.9058      1.00000
      4      -1.5575      1.00000
      5      -0.1336      1.00000
      6       1.2912      1.00000
      7       2.1137      1.00066
      8       4.1807     -0.00000
      9       4.7767     -0.00000
     10       5.8417     -0.00000
     11       7.0897     -0.00000
     12       7.8100     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3066      1.00000
      2      -3.8274      1.00000
      3      -1.9058      1.00000
      4      -1.5575      1.00000
      5      -0.1336      1.00000
      6       1.2912      1.00000
      7       2.1137      1.00066
      8       4.1807     -0.00000
      9       4.7767     -0.00000
     10       5.8417     -0.00000
     11       7.0897     -0.00000
     12       7.8100     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3066      1.00000
      2      -3.8274      1.00000
      3      -1.9058      1.00000
      4      -1.5575      1.00000
      5      -0.1336      1.00000
      6       1.2912      1.00000
      7       2.1137      1.00066
      8       4.1807     -0.00000
      9       4.7767     -0.00000
     10       5.8417     -0.00000
     11       7.0897     -0.00000
     12       7.8100     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7838      1.00000
      2      -4.2973      1.00000
      3      -2.3398      1.00000
      4       0.4343      1.00000
      5       1.5208      1.00000
      6       1.8377      1.00000
      7       3.0924     -0.00306
      8       3.3569     -0.00000
      9       4.0953     -0.00000
     10       4.8259     -0.00000
     11       5.6597     -0.00000
     12       7.4662     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7838      1.00000
      2      -4.2973      1.00000
      3      -2.3398      1.00000
      4       0.4343      1.00000
      5       1.5208      1.00000
      6       1.8377      1.00000
      7       3.0924     -0.00306
      8       3.3569     -0.00000
      9       4.0953     -0.00000
     10       4.8259     -0.00000
     11       5.6597     -0.00000
     12       7.4662     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7838      1.00000
      2      -4.2973      1.00000
      3      -2.3398      1.00000
      4       0.4343      1.00000
      5       1.5208      1.00000
      6       1.8377      1.00000
      7       3.0924     -0.00306
      8       3.3569     -0.00000
      9       4.0953     -0.00000
     10       4.8259     -0.00000
     11       5.6597     -0.00000
     12       7.4662     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5272      1.00000
      2      -2.4682      1.00000
      3      -1.0755      1.00000
      4      -1.0228      1.00000
      5       0.5345      1.00000
      6       1.1450      1.00000
      7       1.4055      1.00000
      8       2.4624      1.00808
      9       4.2379     -0.00000
     10       4.3497     -0.00000
     11       5.0840     -0.00000
     12       6.6823     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5272      1.00000
      2      -2.4682      1.00000
      3      -1.0755      1.00000
      4      -1.0228      1.00000
      5       0.5345      1.00000
      6       1.1450      1.00000
      7       1.4055      1.00000
      8       2.4624      1.00808
      9       4.2379     -0.00000
     10       4.3497     -0.00000
     11       5.0840     -0.00000
     12       6.6823     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5272      1.00000
      2      -2.4682      1.00000
      3      -1.0755      1.00000
      4      -1.0228      1.00000
      5       0.5345      1.00000
      6       1.1450      1.00000
      7       1.4055      1.00000
      8       2.4624      1.00808
      9       4.2379     -0.00000
     10       4.3497     -0.00000
     11       5.0840     -0.00000
     12       6.6823     -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
  8.081  13.796  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.796  23.545  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.784  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.081  13.796  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.796  23.545  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.784  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
118.049 -63.040   0.000  -0.430   0.000  -0.000   0.030  -0.000
-63.040  33.665  -0.000   0.219  -0.000   0.000  -0.014   0.000
  0.000  -0.000   2.114   0.000  -0.000  -0.328  -0.000   0.000
 -0.430   0.219   0.000   1.640   0.000  -0.000  -0.253  -0.000
  0.000  -0.000  -0.000   0.000   2.114   0.000  -0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
  0.030  -0.014  -0.000  -0.253  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.2835: real time     29.3851
    FORNL :  cpu time      0.1804: real time      0.1817
    FORCOR:  cpu time      1.1973: real time      1.2002
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.643E-07 0.386E-07 0.158E+03   0.494E-13 0.269E-13 -.157E+03   -.338E-07 -.225E-07 -.861E+00
   0.108E-06 0.288E-07 0.551E+02   -.164E-12 -.975E-13 -.544E+02   -.124E-06 -.414E-07 -.767E+00
   -.627E-07 -.860E-07 -.551E+02   0.165E-12 0.973E-13 0.544E+02   -.110E-07 0.487E-07 0.784E+00
   0.735E-07 0.287E-07 -.158E+03   -.462E-13 -.273E-13 0.157E+03   -.113E-06 -.502E-07 0.878E+00
 -----------------------------------------------------------------------------------------------
   -.337E-06 -.295E-06 -.204E-01   0.416E-14 -.674E-15 0.000E+00   -.282E-06 -.653E-07 0.350E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000000     -0.005980
      1.42873      0.82488      2.33594        -0.000001     -0.000000     -0.002851
      2.85746      1.64976      4.56971         0.000001      0.000001      0.006541
      0.00000      0.00000      6.90539         0.000000      0.000000      0.002290
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000      0.016757


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98156829 eV

  energy  without entropy=      -10.98220201  energy(sigma->0) =      -10.98177953
 
 d Force = 0.3577277E-06[-0.998E-05, 0.107E-04]  d Energy = 0.9381436E-05-0.902E-05
 d Force =-0.3097480E+00[-0.310E+00,-0.310E+00]  d Ewald  =-0.3097480E+00 0.387E-09


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


    POTLOK:  cpu time      1.1985: real time      1.2014


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.271E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.2647
 eigenvalue spectrum of G is  3.2647


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


    WAVPRE:  cpu time      0.6651: real time      0.7833
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0168: real time      0.0169
    POTLOK:  cpu time      1.1964: real time      1.1992
    EDDIAG:  cpu time     39.8844: real time     40.0248
    CHARGE:  cpu time      0.0743: real time      0.0746
 writing wavefunctions
     LOOP+:  cpu time    321.0086: real time    322.4774


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


    POTLOK:  cpu time      0.4060: real time      0.4071
    SETDIJ:  cpu time      0.7906: real time      0.7923
    TRIAL :  cpu time     40.0439: real time     40.1853
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     41.3180: real time     41.5400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1331088E-04  (-0.3176622E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009363 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.38966688
  -Hartree energ DENC   =      -529.72735137
  -exchange      EXHF   =        26.71191258
  -V(xc)+E(xc)   XCENC  =       -66.83340691
  PAW double counting   =     82180.91685743   -82100.16301612
  entropy T*S    EENTRO =         0.00062950
  eigenvalues    EBANDS =       -34.18627520
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98154576 eV

  energy without entropy =      -10.98217526  energy(sigma->0) =      -10.98175560
  exchange ACFDT corr.  =        -0.00138531  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4063: real time      0.4074
    SETDIJ:  cpu time      0.7913: real time      0.7930
    TRIAL :  cpu time     40.0846: real time     40.2269
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0754
    --------------------------------------------
      LOOP:  cpu time     41.3588: real time     41.5042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2028468E-04  (-0.8965701E-05)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009341 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.38966688
  -Hartree energ DENC   =      -529.62231388
  -exchange      EXHF   =        26.71129260
  -V(xc)+E(xc)   XCENC  =       -66.83361682
  PAW double counting   =     82181.76151302   -82101.00765427
  entropy T*S    EENTRO =         0.00062633
  eigenvalues    EBANDS =       -34.29051623
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98156605 eV

  energy without entropy =      -10.98219238  energy(sigma->0) =      -10.98177482
  exchange ACFDT corr.  =        -0.00138774  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4065: real time      0.4077
    SETDIJ:  cpu time      0.7920: real time      0.7936
    TRIAL :  cpu time     40.0423: real time     40.1845
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     39.8131: real time     39.9527
    CHARGE:  cpu time      0.0746: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     81.1299: real time     81.4150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2525285E-05  (-0.3521497E-05)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009337 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.38966688
  -Hartree energ DENC   =      -529.54555724
  -exchange      EXHF   =        26.71067173
  -V(xc)+E(xc)   XCENC  =       -66.83378957
  PAW double counting   =     82182.56256577   -82101.80868291
  entropy T*S    EENTRO =         0.00062627
  eigenvalues    EBANDS =       -34.36661647
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98156857 eV

  energy without entropy =      -10.98219484  energy(sigma->0) =      -10.98177733
  exchange ACFDT corr.  =        -0.00138959  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1281


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2943       2 -70.2985       3 -70.2996       4 -70.2949
 
 
 
 E-fermi :   2.6382     XC(G=0):  -4.7491     alpha+bet : -8.1680

 Fermi energy:         2.6381533425

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4141      1.00000
      2      -9.9506      1.00000
      3      -7.9678      1.00000
      4      -5.0084      1.00000
      5      -1.7668      1.00000
      6       2.4707      0.99705
      7       4.5491     -0.00000
      8       6.5764     -0.00000
      9       6.7472     -0.00000
     10      10.7490      0.00000
     11      11.0144      0.00000
     12      15.4729      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9468      1.00000
      2      -9.4820      1.00000
      3      -7.4993      1.00000
      4      -4.5340      1.00000
      5      -1.3070      1.00000
      6       2.8882     -0.03529
      7       4.9378     -0.00000
      8       6.9535     -0.00000
      9       7.1150     -0.00000
     10      10.6250      0.00000
     11      11.1534      0.00000
     12      11.3656      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9468      1.00000
      2      -9.4820      1.00000
      3      -7.4993      1.00000
      4      -4.5340      1.00000
      5      -1.3070      1.00000
      6       2.8882     -0.03529
      7       4.9378     -0.00000
      8       6.9535     -0.00000
      9       7.1150     -0.00000
     10      10.6250      0.00000
     11      11.1534      0.00000
     12      11.3656      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9468      1.00000
      2      -9.4820      1.00000
      3      -7.4993      1.00000
      4      -4.5340      1.00000
      5      -1.3070      1.00000
      6       2.8882     -0.03529
      7       4.9378     -0.00000
      8       6.9535     -0.00000
      9       7.1150     -0.00000
     10      10.6250      0.00000
     11      11.1534      0.00000
     12      11.3656      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5436      1.00000
      2      -8.0737      1.00000
      3      -6.0911      1.00000
      4      -3.1128      1.00000
      5       0.0655      1.00000
      6       3.9861     -0.00000
      7       5.4029     -0.00000
      8       6.2347     -0.00000
      9       6.8105     -0.00000
     10       8.1100      0.00000
     11       8.2607      0.00000
     12       8.6670      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5436      1.00000
      2      -8.0737      1.00000
      3      -6.0911      1.00000
      4      -3.1128      1.00000
      5       0.0655      1.00000
      6       3.9861     -0.00000
      7       5.4029     -0.00000
      8       6.2347     -0.00000
      9       6.8105     -0.00000
     10       8.1100      0.00000
     11       8.2607      0.00000
     12       8.6670      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5436      1.00000
      2      -8.0737      1.00000
      3      -6.0911      1.00000
      4      -3.1128      1.00000
      5       0.0655      1.00000
      6       3.9861     -0.00000
      7       5.4029     -0.00000
      8       6.2347     -0.00000
      9       6.8105     -0.00000
     10       8.1100      0.00000
     11       8.2607      0.00000
     12       8.6670      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1961      1.00000
      2      -5.7177      1.00000
      3      -3.7430      1.00000
      4      -0.8572      1.00000
      5       0.3615      1.00000
      6       1.8598      1.00000
      7       2.6243      0.54714
      8       3.8392     -0.00000
      9       6.1678     -0.00000
     10       6.6885     -0.00000
     11       8.0828     -0.00000
     12       9.2312      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1961      1.00000
      2      -5.7177      1.00000
      3      -3.7430      1.00000
      4      -0.8572      1.00000
      5       0.3615      1.00000
      6       1.8598      1.00000
      7       2.6243      0.54714
      8       3.8392     -0.00000
      9       6.1678     -0.00000
     10       6.6885     -0.00000
     11       8.0828     -0.00000
     12       9.2312      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1961      1.00000
      2      -5.7177      1.00000
      3      -3.7430      1.00000
      4      -0.8572      1.00000
      5       0.3615      1.00000
      6       1.8598      1.00000
      7       2.6243      0.54714
      8       3.8392     -0.00000
      9       6.1678     -0.00000
     10       6.6885     -0.00000
     11       8.0828     -0.00000
     12       9.2312      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9147      1.00000
      2      -3.8674      1.00000
      3      -2.4936      1.00000
      4      -2.3986      1.00000
      5      -0.7794      1.00000
      6       0.0562      1.00000
      7       2.4711      0.99619
      8       2.9336     -0.02779
      9       5.3181     -0.00000
     10       5.8187     -0.00000
     11       8.6695      0.00000
     12       9.1579      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9147      1.00000
      2      -3.8674      1.00000
      3      -2.4936      1.00000
      4      -2.3986      1.00000
      5      -0.7794      1.00000
      6       0.0562      1.00000
      7       2.4711      0.99619
      8       2.9336     -0.02779
      9       5.3181     -0.00000
     10       5.8187     -0.00000
     11       8.6695      0.00000
     12       9.1580      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9147      1.00000
      2      -3.8674      1.00000
      3      -2.4936      1.00000
      4      -2.3986      1.00000
      5      -0.7794      1.00000
      6       0.0562      1.00000
      7       2.4711      0.99619
      8       2.9336     -0.02779
      9       5.3181     -0.00000
     10       5.8187     -0.00000
     11       8.6695      0.00000
     12       9.1581      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0118      1.00000
      2      -8.5436      1.00000
      3      -6.5609      1.00000
      4      -3.5858      1.00000
      5      -0.3881      1.00000
      6       3.6831     -0.00000
      7       5.6852     -0.00000
      8       7.5680     -0.00000
      9       7.6212     -0.00000
     10       8.6096      0.00000
     11       8.6594      0.00000
     12       9.5584      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0118      1.00000
      2      -8.5436      1.00000
      3      -6.5609      1.00000
      4      -3.5858      1.00000
      5      -0.3881      1.00000
      6       3.6831     -0.00000
      7       5.6852     -0.00000
      8       7.5680     -0.00000
      9       7.6212     -0.00000
     10       8.6096      0.00000
     11       8.6594      0.00000
     12       9.5584      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0118      1.00000
      2      -8.5436      1.00000
      3      -6.5609      1.00000
      4      -3.5858      1.00000
      5      -0.3881      1.00000
      6       3.6831     -0.00000
      7       5.6852     -0.00000
      8       7.5680     -0.00000
      9       7.6212     -0.00000
     10       8.6096      0.00000
     11       8.6594      0.00000
     12       9.5584      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6612      1.00000
      3      -4.6805      1.00000
      4      -1.7069      1.00000
      5       1.3620      1.00000
      6       3.1566     -0.00065
      7       4.5653     -0.00000
      8       5.4118     -0.00000
      9       6.3403     -0.00000
     10       6.6637     -0.00000
     11       7.4222     -0.00000
     12       8.0208     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6612      1.00000
      3      -4.6805      1.00000
      4      -1.7069      1.00000
      5       1.3620      1.00000
      6       3.1566     -0.00065
      7       4.5653     -0.00000
      8       5.4118     -0.00000
      9       6.3403     -0.00000
     10       6.6637     -0.00000
     11       7.4222     -0.00000
     12       8.0208     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6612      1.00000
      3      -4.6805      1.00000
      4      -1.7069      1.00000
      5       1.3620      1.00000
      6       3.1566     -0.00065
      7       4.5653     -0.00000
      8       5.4118     -0.00000
      9       6.3403     -0.00000
     10       6.6637     -0.00000
     11       7.4222     -0.00000
     12       8.0208     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6612      1.00000
      3      -4.6805      1.00000
      4      -1.7069      1.00000
      5       1.3620      1.00000
      6       3.1566     -0.00065
      7       4.5653     -0.00000
      8       5.4118     -0.00000
      9       6.3403     -0.00000
     10       6.6637     -0.00000
     11       7.4222     -0.00000
     12       8.0208     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6612      1.00000
      3      -4.6805      1.00000
      4      -1.7069      1.00000
      5       1.3620      1.00000
      6       3.1566     -0.00065
      7       4.5653     -0.00000
      8       5.4118     -0.00000
      9       6.3403     -0.00000
     10       6.6637     -0.00000
     11       7.4222     -0.00000
     12       8.0208     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6612      1.00000
      3      -4.6805      1.00000
      4      -1.7069      1.00000
      5       1.3620      1.00000
      6       3.1566     -0.00065
      7       4.5653     -0.00000
      8       5.4118     -0.00000
      9       6.3403     -0.00000
     10       6.6637     -0.00000
     11       7.4222     -0.00000
     12       8.0208     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8310      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1371      1.00000
      6       1.2882      1.00000
      7       2.1107      1.00066
      8       4.1776     -0.00000
      9       4.7722     -0.00000
     10       5.8359     -0.00000
     11       7.0874     -0.00000
     12       7.8068     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8310      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1371      1.00000
      6       1.2882      1.00000
      7       2.1107      1.00066
      8       4.1776     -0.00000
      9       4.7722     -0.00000
     10       5.8359     -0.00000
     11       7.0874     -0.00000
     12       7.8068     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8310      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1371      1.00000
      6       1.2882      1.00000
      7       2.1107      1.00066
      8       4.1776     -0.00000
      9       4.7722     -0.00000
     10       5.8359     -0.00000
     11       7.0874     -0.00000
     12       7.8068     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8310      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1371      1.00000
      6       1.2882      1.00000
      7       2.1107      1.00066
      8       4.1776     -0.00000
      9       4.7722     -0.00000
     10       5.8359     -0.00000
     11       7.0874     -0.00000
     12       7.8068     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8310      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1371      1.00000
      6       1.2882      1.00000
      7       2.1107      1.00066
      8       4.1776     -0.00000
      9       4.7722     -0.00000
     10       5.8359     -0.00000
     11       7.0874     -0.00000
     12       7.8068     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8310      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1371      1.00000
      6       1.2882      1.00000
      7       2.1107      1.00066
      8       4.1776     -0.00000
      9       4.7722     -0.00000
     10       5.8359     -0.00000
     11       7.0874     -0.00000
     12       7.8068     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7910      1.00000
      2      -4.3009      1.00000
      3      -2.3426      1.00000
      4       0.4300      1.00000
      5       1.5136      1.00000
      6       1.8312      1.00000
      7       3.0900     -0.00300
      8       3.3530     -0.00000
      9       4.0924     -0.00000
     10       4.8232     -0.00000
     11       5.6570     -0.00000
     12       7.4638     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7910      1.00000
      2      -4.3009      1.00000
      3      -2.3426      1.00000
      4       0.4300      1.00000
      5       1.5136      1.00000
      6       1.8312      1.00000
      7       3.0900     -0.00300
      8       3.3530     -0.00000
      9       4.0924     -0.00000
     10       4.8232     -0.00000
     11       5.6570     -0.00000
     12       7.4638     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7910      1.00000
      2      -4.3009      1.00000
      3      -2.3426      1.00000
      4       0.4300      1.00000
      5       1.5136      1.00000
      6       1.8312      1.00000
      7       3.0900     -0.00300
      8       3.3530     -0.00000
      9       4.0924     -0.00000
     10       4.8232     -0.00000
     11       5.6570     -0.00000
     12       7.4638     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5345      1.00000
      2      -2.4754      1.00000
      3      -1.0799      1.00000
      4      -1.0256      1.00000
      5       0.5315      1.00000
      6       1.1378      1.00000
      7       1.4030      1.00000
      8       2.4592      1.00742
      9       4.2343     -0.00000
     10       4.3477     -0.00000
     11       5.0803     -0.00000
     12       6.6802     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5345      1.00000
      2      -2.4754      1.00000
      3      -1.0799      1.00000
      4      -1.0256      1.00000
      5       0.5315      1.00000
      6       1.1378      1.00000
      7       1.4030      1.00000
      8       2.4592      1.00742
      9       4.2343     -0.00000
     10       4.3477     -0.00000
     11       5.0803     -0.00000
     12       6.6802     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5345      1.00000
      2      -2.4754      1.00000
      3      -1.0799      1.00000
      4      -1.0256      1.00000
      5       0.5315      1.00000
      6       1.1378      1.00000
      7       1.4030      1.00000
      8       2.4592      1.00742
      9       4.2343     -0.00000
     10       4.3477     -0.00000
     11       5.0803     -0.00000
     12       6.6802     -0.00000
 Fermi energy:         2.6381533425

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4141      1.00000
      2      -9.9506      1.00000
      3      -7.9678      1.00000
      4      -5.0084      1.00000
      5      -1.7668      1.00000
      6       2.4707      0.99705
      7       4.5491     -0.00000
      8       6.5764     -0.00000
      9       6.7472     -0.00000
     10      10.7490      0.00000
     11      11.0144      0.00000
     12      15.5043      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9468      1.00000
      2      -9.4820      1.00000
      3      -7.4993      1.00000
      4      -4.5340      1.00000
      5      -1.3070      1.00000
      6       2.8882     -0.03529
      7       4.9378     -0.00000
      8       6.9535     -0.00000
      9       7.1150     -0.00000
     10      10.6250      0.00000
     11      11.1534      0.00000
     12      11.3656      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9468      1.00000
      2      -9.4820      1.00000
      3      -7.4993      1.00000
      4      -4.5340      1.00000
      5      -1.3070      1.00000
      6       2.8882     -0.03529
      7       4.9378     -0.00000
      8       6.9535     -0.00000
      9       7.1150     -0.00000
     10      10.6250      0.00000
     11      11.1534      0.00000
     12      11.3656      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9468      1.00000
      2      -9.4820      1.00000
      3      -7.4993      1.00000
      4      -4.5340      1.00000
      5      -1.3070      1.00000
      6       2.8882     -0.03529
      7       4.9378     -0.00000
      8       6.9535     -0.00000
      9       7.1150     -0.00000
     10      10.6250      0.00000
     11      11.1534      0.00000
     12      11.3656      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5436      1.00000
      2      -8.0737      1.00000
      3      -6.0911      1.00000
      4      -3.1128      1.00000
      5       0.0655      1.00000
      6       3.9861     -0.00000
      7       5.4029     -0.00000
      8       6.2347     -0.00000
      9       6.8105     -0.00000
     10       8.1100      0.00000
     11       8.2607      0.00000
     12       8.6670      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5436      1.00000
      2      -8.0737      1.00000
      3      -6.0911      1.00000
      4      -3.1128      1.00000
      5       0.0655      1.00000
      6       3.9861     -0.00000
      7       5.4029     -0.00000
      8       6.2347     -0.00000
      9       6.8105     -0.00000
     10       8.1100      0.00000
     11       8.2607      0.00000
     12       8.6670      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5436      1.00000
      2      -8.0737      1.00000
      3      -6.0911      1.00000
      4      -3.1128      1.00000
      5       0.0655      1.00000
      6       3.9861     -0.00000
      7       5.4029     -0.00000
      8       6.2347     -0.00000
      9       6.8105     -0.00000
     10       8.1100      0.00000
     11       8.2607      0.00000
     12       8.6670      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1961      1.00000
      2      -5.7177      1.00000
      3      -3.7430      1.00000
      4      -0.8572      1.00000
      5       0.3615      1.00000
      6       1.8598      1.00000
      7       2.6243      0.54714
      8       3.8392     -0.00000
      9       6.1678     -0.00000
     10       6.6885     -0.00000
     11       8.0828     -0.00000
     12       9.2312      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1961      1.00000
      2      -5.7177      1.00000
      3      -3.7430      1.00000
      4      -0.8572      1.00000
      5       0.3615      1.00000
      6       1.8598      1.00000
      7       2.6243      0.54714
      8       3.8392     -0.00000
      9       6.1678     -0.00000
     10       6.6885     -0.00000
     11       8.0828     -0.00000
     12       9.2312      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1961      1.00000
      2      -5.7177      1.00000
      3      -3.7430      1.00000
      4      -0.8572      1.00000
      5       0.3615      1.00000
      6       1.8598      1.00000
      7       2.6243      0.54714
      8       3.8392     -0.00000
      9       6.1678     -0.00000
     10       6.6885     -0.00000
     11       8.0828     -0.00000
     12       9.2312      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9147      1.00000
      2      -3.8674      1.00000
      3      -2.4936      1.00000
      4      -2.3986      1.00000
      5      -0.7794      1.00000
      6       0.0562      1.00000
      7       2.4711      0.99619
      8       2.9336     -0.02779
      9       5.3181     -0.00000
     10       5.8187     -0.00000
     11       8.6695      0.00000
     12       9.1580      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9147      1.00000
      2      -3.8674      1.00000
      3      -2.4936      1.00000
      4      -2.3986      1.00000
      5      -0.7794      1.00000
      6       0.0562      1.00000
      7       2.4711      0.99619
      8       2.9336     -0.02779
      9       5.3181     -0.00000
     10       5.8187     -0.00000
     11       8.6695      0.00000
     12       9.1580      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9147      1.00000
      2      -3.8674      1.00000
      3      -2.4936      1.00000
      4      -2.3986      1.00000
      5      -0.7794      1.00000
      6       0.0562      1.00000
      7       2.4711      0.99619
      8       2.9336     -0.02779
      9       5.3181     -0.00000
     10       5.8187     -0.00000
     11       8.6695      0.00000
     12       9.1580      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0118      1.00000
      2      -8.5436      1.00000
      3      -6.5609      1.00000
      4      -3.5858      1.00000
      5      -0.3881      1.00000
      6       3.6831     -0.00000
      7       5.6852     -0.00000
      8       7.5680     -0.00000
      9       7.6212     -0.00000
     10       8.6096      0.00000
     11       8.6594      0.00000
     12       9.5584      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0118      1.00000
      2      -8.5436      1.00000
      3      -6.5609      1.00000
      4      -3.5858      1.00000
      5      -0.3881      1.00000
      6       3.6831     -0.00000
      7       5.6852     -0.00000
      8       7.5680     -0.00000
      9       7.6212     -0.00000
     10       8.6096      0.00000
     11       8.6594      0.00000
     12       9.5584      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0118      1.00000
      2      -8.5436      1.00000
      3      -6.5609      1.00000
      4      -3.5858      1.00000
      5      -0.3881      1.00000
      6       3.6831     -0.00000
      7       5.6852     -0.00000
      8       7.5680     -0.00000
      9       7.6212     -0.00000
     10       8.6096      0.00000
     11       8.6594      0.00000
     12       9.5584      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6612      1.00000
      3      -4.6805      1.00000
      4      -1.7069      1.00000
      5       1.3620      1.00000
      6       3.1566     -0.00065
      7       4.5653     -0.00000
      8       5.4118     -0.00000
      9       6.3403     -0.00000
     10       6.6637     -0.00000
     11       7.4222     -0.00000
     12       8.0208     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6612      1.00000
      3      -4.6805      1.00000
      4      -1.7069      1.00000
      5       1.3620      1.00000
      6       3.1566     -0.00065
      7       4.5653     -0.00000
      8       5.4118     -0.00000
      9       6.3403     -0.00000
     10       6.6637     -0.00000
     11       7.4222     -0.00000
     12       8.0208     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6612      1.00000
      3      -4.6805      1.00000
      4      -1.7069      1.00000
      5       1.3620      1.00000
      6       3.1566     -0.00065
      7       4.5653     -0.00000
      8       5.4118     -0.00000
      9       6.3403     -0.00000
     10       6.6637     -0.00000
     11       7.4222     -0.00000
     12       8.0208     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6612      1.00000
      3      -4.6805      1.00000
      4      -1.7069      1.00000
      5       1.3620      1.00000
      6       3.1566     -0.00065
      7       4.5653     -0.00000
      8       5.4118     -0.00000
      9       6.3403     -0.00000
     10       6.6637     -0.00000
     11       7.4222     -0.00000
     12       8.0208     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6612      1.00000
      3      -4.6805      1.00000
      4      -1.7069      1.00000
      5       1.3620      1.00000
      6       3.1566     -0.00065
      7       4.5653     -0.00000
      8       5.4118     -0.00000
      9       6.3403     -0.00000
     10       6.6637     -0.00000
     11       7.4222     -0.00000
     12       8.0208     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1381      1.00000
      2      -6.6612      1.00000
      3      -4.6805      1.00000
      4      -1.7069      1.00000
      5       1.3620      1.00000
      6       3.1566     -0.00065
      7       4.5653     -0.00000
      8       5.4118     -0.00000
      9       6.3403     -0.00000
     10       6.6637     -0.00000
     11       7.4222     -0.00000
     12       8.0208     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8310      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1371      1.00000
      6       1.2882      1.00000
      7       2.1107      1.00066
      8       4.1776     -0.00000
      9       4.7722     -0.00000
     10       5.8359     -0.00000
     11       7.0874     -0.00000
     12       7.8068     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8310      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1371      1.00000
      6       1.2882      1.00000
      7       2.1107      1.00066
      8       4.1776     -0.00000
      9       4.7722     -0.00000
     10       5.8359     -0.00000
     11       7.0874     -0.00000
     12       7.8068     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8310      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1371      1.00000
      6       1.2882      1.00000
      7       2.1107      1.00066
      8       4.1776     -0.00000
      9       4.7722     -0.00000
     10       5.8359     -0.00000
     11       7.0874     -0.00000
     12       7.8068     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8310      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1371      1.00000
      6       1.2882      1.00000
      7       2.1107      1.00066
      8       4.1776     -0.00000
      9       4.7722     -0.00000
     10       5.8359     -0.00000
     11       7.0874     -0.00000
     12       7.8068     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8310      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1371      1.00000
      6       1.2882      1.00000
      7       2.1107      1.00066
      8       4.1776     -0.00000
      9       4.7722     -0.00000
     10       5.8359     -0.00000
     11       7.0874     -0.00000
     12       7.8068     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3138      1.00000
      2      -3.8310      1.00000
      3      -1.9088      1.00000
      4      -1.5646      1.00000
      5      -0.1371      1.00000
      6       1.2882      1.00000
      7       2.1107      1.00066
      8       4.1776     -0.00000
      9       4.7722     -0.00000
     10       5.8359     -0.00000
     11       7.0874     -0.00000
     12       7.8068     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7910      1.00000
      2      -4.3009      1.00000
      3      -2.3426      1.00000
      4       0.4300      1.00000
      5       1.5136      1.00000
      6       1.8312      1.00000
      7       3.0900     -0.00300
      8       3.3530     -0.00000
      9       4.0924     -0.00000
     10       4.8232     -0.00000
     11       5.6570     -0.00000
     12       7.4638     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7910      1.00000
      2      -4.3009      1.00000
      3      -2.3426      1.00000
      4       0.4300      1.00000
      5       1.5136      1.00000
      6       1.8312      1.00000
      7       3.0900     -0.00300
      8       3.3530     -0.00000
      9       4.0924     -0.00000
     10       4.8232     -0.00000
     11       5.6570     -0.00000
     12       7.4638     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7910      1.00000
      2      -4.3009      1.00000
      3      -2.3426      1.00000
      4       0.4300      1.00000
      5       1.5136      1.00000
      6       1.8312      1.00000
      7       3.0900     -0.00300
      8       3.3530     -0.00000
      9       4.0924     -0.00000
     10       4.8232     -0.00000
     11       5.6570     -0.00000
     12       7.4638     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5345      1.00000
      2      -2.4754      1.00000
      3      -1.0799      1.00000
      4      -1.0256      1.00000
      5       0.5315      1.00000
      6       1.1378      1.00000
      7       1.4030      1.00000
      8       2.4592      1.00742
      9       4.2343     -0.00000
     10       4.3477     -0.00000
     11       5.0803     -0.00000
     12       6.6802     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5345      1.00000
      2      -2.4754      1.00000
      3      -1.0799      1.00000
      4      -1.0256      1.00000
      5       0.5315      1.00000
      6       1.1378      1.00000
      7       1.4030      1.00000
      8       2.4592      1.00742
      9       4.2343     -0.00000
     10       4.3477     -0.00000
     11       5.0803     -0.00000
     12       6.6802     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5345      1.00000
      2      -2.4754      1.00000
      3      -1.0799      1.00000
      4      -1.0256      1.00000
      5       0.5315      1.00000
      6       1.1378      1.00000
      7       1.4030      1.00000
      8       2.4592      1.00742
      9       4.2343     -0.00000
     10       4.3477     -0.00000
     11       5.0803     -0.00000
     12       6.6802     -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
  8.081  13.796  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.796  23.545  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.081  13.796  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.796  23.545  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
118.042 -63.036  -0.000  -0.432  -0.000  -0.000   0.030   0.000
-63.036  33.663   0.000   0.220   0.000   0.000  -0.015  -0.000
 -0.000   0.000   2.113   0.000  -0.000  -0.328  -0.000   0.000
 -0.432   0.220   0.000   1.640   0.000  -0.000  -0.253  -0.000
 -0.000   0.000  -0.000   0.000   2.113   0.000  -0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
  0.030  -0.015  -0.000  -0.253  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.3586: real time     29.4600
    FORNL :  cpu time      0.1784: real time      0.1797
    FORCOR:  cpu time      1.1954: real time      1.1983
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.709E-07 -.294E-07 0.158E+03   0.448E-13 0.243E-13 -.157E+03   0.477E-07 0.114E-07 -.858E+00
   0.579E-08 -.330E-07 0.551E+02   -.161E-12 -.918E-13 -.544E+02   -.220E-08 0.305E-07 -.778E+00
   0.134E-06 0.159E-06 -.551E+02   0.167E-12 0.955E-13 0.543E+02   -.951E-07 -.132E-06 0.762E+00
   0.142E-06 0.716E-07 -.158E+03   -.471E-13 -.287E-13 0.157E+03   -.765E-07 -.396E-07 0.853E+00
 -----------------------------------------------------------------------------------------------
   0.248E-06 0.192E-06 0.122E-01   0.416E-14 -.674E-15 0.000E+00   -.126E-06 -.130E-06 -.204E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.004483
      1.42873      0.82488      2.33635        -0.000001     -0.000000     -0.003824
      2.85746      1.64976      4.57054         0.000001      0.000001     -0.001096
      0.00000      0.00000      6.90628         0.000000      0.000000      0.009402
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.009374


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98156857 eV

  energy  without entropy=      -10.98219484  energy(sigma->0) =      -10.98177733
 
 d Force = 0.6055560E-05[ 0.582E-05, 0.629E-05]  d Energy = 0.2772780E-06 0.578E-05
 d Force = 0.1619874E+00[ 0.162E+00, 0.162E+00]  d Ewald  = 0.1619874E+00-0.743E-10


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


    POTLOK:  cpu time      1.1958: real time      1.1987


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.503E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.7488
 eigenvalue spectrum of G is  3.2643  0.2333


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


    WAVPRE:  cpu time      0.0037: real time      0.0387
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0168: real time      0.0169
    POTLOK:  cpu time      1.1960: real time      1.1988
    EDDIAG:  cpu time     39.8997: real time     40.0400
    CHARGE:  cpu time      0.0745: real time      0.0749
 writing wavefunctions
     LOOP+:  cpu time    237.1812: real time    238.2482


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


    POTLOK:  cpu time      0.4064: real time      0.4075
    SETDIJ:  cpu time      0.7906: real time      0.7923
    TRIAL :  cpu time     40.0634: real time     40.2057
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0755
    --------------------------------------------
      LOOP:  cpu time     41.3381: real time     41.5869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8138639E-04  (-0.1197925E-03)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009325 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.30499987
  -Hartree energ DENC   =      -529.79631636
  -exchange      EXHF   =        26.71210285
  -V(xc)+E(xc)   XCENC  =       -66.83325942
  PAW double counting   =     82182.40781789   -82101.65393980
  entropy T*S    EENTRO =         0.00063803
  eigenvalues    EBANDS =       -34.03297074
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98148466 eV

  energy without entropy =      -10.98212269  energy(sigma->0) =      -10.98169734
  exchange ACFDT corr.  =        -0.00137827  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4081: real time      0.4093
    SETDIJ:  cpu time      0.7924: real time      0.7941
    TRIAL :  cpu time     40.0216: real time     40.1627
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     41.2983: real time     41.4427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7184659E-04  (-0.2136749E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009303 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.30499987
  -Hartree energ DENC   =      -529.58427943
  -exchange      EXHF   =        26.71095990
  -V(xc)+E(xc)   XCENC  =       -66.83366096
  PAW double counting   =     82183.39790635   -82102.64399810
  entropy T*S    EENTRO =         0.00062973
  eigenvalues    EBANDS =       -34.24355534
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98155651 eV

  energy without entropy =      -10.98218624  energy(sigma->0) =      -10.98176642
  exchange ACFDT corr.  =        -0.00138943  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4059: real time      0.4071
    SETDIJ:  cpu time      0.7919: real time      0.7936
    TRIAL :  cpu time     40.0583: real time     40.1995
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     39.8164: real time     39.9581
    CHARGE:  cpu time      0.0743: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     81.1484: real time     81.4346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1732081E-05  (-0.7021979E-05)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009317 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.30499987
  -Hartree energ DENC   =      -529.43050487
  -exchange      EXHF   =        26.70988462
  -V(xc)+E(xc)   XCENC  =       -66.83398312
  PAW double counting   =     82183.90133483   -82103.14740290
  entropy T*S    EENTRO =         0.00062717
  eigenvalues    EBANDS =       -34.39612820
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98155478 eV

  energy without entropy =      -10.98218195  energy(sigma->0) =      -10.98176383
  exchange ACFDT corr.  =        -0.00138875  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0922


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2973       2 -70.3082       3 -70.3045       4 -70.2887
 
 
 
 E-fermi :   2.6380     XC(G=0):  -4.7482     alpha+bet : -8.1680

 Fermi energy:         2.6379971266

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4191      1.00000
      2      -9.9516      1.00000
      3      -7.9694      1.00000
      4      -5.0101      1.00000
      5      -1.7685      1.00000
      6       2.4695      0.99769
      7       4.5524     -0.00000
      8       6.5785     -0.00000
      9       6.7509     -0.00000
     10      10.7520      0.00000
     11      11.0156      0.00000
     12      15.4672      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9518      1.00000
      2      -9.4830      1.00000
      3      -7.5009      1.00000
      4      -4.5358      1.00000
      5      -1.3086      1.00000
      6       2.8869     -0.03532
      7       4.9411     -0.00000
      8       6.9555     -0.00000
      9       7.1187     -0.00000
     10      10.6222      0.00000
     11      11.1555      0.00000
     12      11.3649      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9518      1.00000
      2      -9.4830      1.00000
      3      -7.5009      1.00000
      4      -4.5358      1.00000
      5      -1.3086      1.00000
      6       2.8869     -0.03532
      7       4.9411     -0.00000
      8       6.9555     -0.00000
      9       7.1187     -0.00000
     10      10.6222      0.00000
     11      11.1555      0.00000
     12      11.3649      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9518      1.00000
      2      -9.4830      1.00000
      3      -7.5009      1.00000
      4      -4.5358      1.00000
      5      -1.3086      1.00000
      6       2.8869     -0.03532
      7       4.9411     -0.00000
      8       6.9555     -0.00000
      9       7.1187     -0.00000
     10      10.6222      0.00000
     11      11.1555      0.00000
     12      11.3649      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5486      1.00000
      2      -8.0747      1.00000
      3      -6.0927      1.00000
      4      -3.1146      1.00000
      5       0.0639      1.00000
      6       3.9845     -0.00000
      7       5.3998     -0.00000
      8       6.2372     -0.00000
      9       6.8091     -0.00000
     10       8.1125      0.00000
     11       8.2619      0.00000
     12       8.6669      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5486      1.00000
      2      -8.0747      1.00000
      3      -6.0927      1.00000
      4      -3.1146      1.00000
      5       0.0639      1.00000
      6       3.9845     -0.00000
      7       5.3998     -0.00000
      8       6.2372     -0.00000
      9       6.8091     -0.00000
     10       8.1125      0.00000
     11       8.2619      0.00000
     12       8.6669      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5486      1.00000
      2      -8.0747      1.00000
      3      -6.0927      1.00000
      4      -3.1146      1.00000
      5       0.0639      1.00000
      6       3.9845     -0.00000
      7       5.3998     -0.00000
      8       6.2372     -0.00000
      9       6.8091     -0.00000
     10       8.1125      0.00000
     11       8.2619      0.00000
     12       8.6669      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.2011      1.00000
      2      -5.7187      1.00000
      3      -3.7446      1.00000
      4      -0.8594      1.00000
      5       0.3570      1.00000
      6       1.8588      1.00000
      7       2.6230      0.54719
      8       3.8373     -0.00000
      9       6.1664     -0.00000
     10       6.6867     -0.00000
     11       8.0861     -0.00000
     12       9.2302      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.2011      1.00000
      2      -5.7187      1.00000
      3      -3.7446      1.00000
      4      -0.8594      1.00000
      5       0.3570      1.00000
      6       1.8588      1.00000
      7       2.6230      0.54720
      8       3.8373     -0.00000
      9       6.1664     -0.00000
     10       6.6867     -0.00000
     11       8.0861     -0.00000
     12       9.2302      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.2011      1.00000
      2      -5.7187      1.00000
      3      -3.7446      1.00000
      4      -0.8594      1.00000
      5       0.3570      1.00000
      6       1.8588      1.00000
      7       2.6230      0.54719
      8       3.8373     -0.00000
      9       6.1664     -0.00000
     10       6.6867     -0.00000
     11       8.0861     -0.00000
     12       9.2302      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9197      1.00000
      2      -3.8726      1.00000
      3      -2.4953      1.00000
      4      -2.3991      1.00000
      5      -0.7809      1.00000
      6       0.0548      1.00000
      7       2.4702      0.99649
      8       2.9309     -0.02790
      9       5.3169     -0.00000
     10       5.8170     -0.00000
     11       8.6684      0.00000
     12       9.1563      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9197      1.00000
      2      -3.8726      1.00000
      3      -2.4953      1.00000
      4      -2.3991      1.00000
      5      -0.7809      1.00000
      6       0.0548      1.00000
      7       2.4702      0.99649
      8       2.9309     -0.02790
      9       5.3169     -0.00000
     10       5.8170     -0.00000
     11       8.6684      0.00000
     12       9.1563      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9197      1.00000
      2      -3.8726      1.00000
      3      -2.4953      1.00000
      4      -2.3991      1.00000
      5      -0.7809      1.00000
      6       0.0548      1.00000
      7       2.4702      0.99649
      8       2.9309     -0.02790
      9       5.3169     -0.00000
     10       5.8170     -0.00000
     11       8.6684      0.00000
     12       9.1564      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0168      1.00000
      2      -8.5446      1.00000
      3      -6.5625      1.00000
      4      -3.5876      1.00000
      5      -0.3897      1.00000
      6       3.6819     -0.00000
      7       5.6884     -0.00000
      8       7.5688     -0.00000
      9       7.6231     -0.00000
     10       8.6060      0.00000
     11       8.6561      0.00000
     12       9.5580      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0168      1.00000
      2      -8.5446      1.00000
      3      -6.5625      1.00000
      4      -3.5876      1.00000
      5      -0.3897      1.00000
      6       3.6819     -0.00000
      7       5.6884     -0.00000
      8       7.5688     -0.00000
      9       7.6231     -0.00000
     10       8.6060      0.00000
     11       8.6561      0.00000
     12       9.5580      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0168      1.00000
      2      -8.5446      1.00000
      3      -6.5625      1.00000
      4      -3.5876      1.00000
      5      -0.3897      1.00000
      6       3.6819     -0.00000
      7       5.6884     -0.00000
      8       7.5688     -0.00000
      9       7.6231     -0.00000
     10       8.6060      0.00000
     11       8.6561      0.00000
     12       9.5579      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1432      1.00000
      2      -6.6622      1.00000
      3      -4.6821      1.00000
      4      -1.7088      1.00000
      5       1.3602      1.00000
      6       3.1521     -0.00064
      7       4.5646     -0.00000
      8       5.4098     -0.00000
      9       6.3385     -0.00000
     10       6.6606     -0.00000
     11       7.4249     -0.00000
     12       8.0195     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1432      1.00000
      2      -6.6622      1.00000
      3      -4.6821      1.00000
      4      -1.7088      1.00000
      5       1.3602      1.00000
      6       3.1521     -0.00064
      7       4.5646     -0.00000
      8       5.4098     -0.00000
      9       6.3385     -0.00000
     10       6.6606     -0.00000
     11       7.4249     -0.00000
     12       8.0195     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1432      1.00000
      2      -6.6622      1.00000
      3      -4.6821      1.00000
      4      -1.7088      1.00000
      5       1.3602      1.00000
      6       3.1521     -0.00064
      7       4.5646     -0.00000
      8       5.4098     -0.00000
      9       6.3385     -0.00000
     10       6.6606     -0.00000
     11       7.4249     -0.00000
     12       8.0195     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1432      1.00000
      2      -6.6622      1.00000
      3      -4.6821      1.00000
      4      -1.7088      1.00000
      5       1.3602      1.00000
      6       3.1521     -0.00064
      7       4.5646     -0.00000
      8       5.4098     -0.00000
      9       6.3385     -0.00000
     10       6.6606     -0.00000
     11       7.4249     -0.00000
     12       8.0195     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1432      1.00000
      2      -6.6622      1.00000
      3      -4.6821      1.00000
      4      -1.7088      1.00000
      5       1.3602      1.00000
      6       3.1521     -0.00064
      7       4.5646     -0.00000
      8       5.4098     -0.00000
      9       6.3385     -0.00000
     10       6.6606     -0.00000
     11       7.4249     -0.00000
     12       8.0195     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1432      1.00000
      2      -6.6622      1.00000
      3      -4.6821      1.00000
      4      -1.7088      1.00000
      5       1.3602      1.00000
      6       3.1521     -0.00064
      7       4.5646     -0.00000
      8       5.4098     -0.00000
      9       6.3385     -0.00000
     10       6.6606     -0.00000
     11       7.4249     -0.00000
     12       8.0195     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3189      1.00000
      2      -3.8320      1.00000
      3      -1.9105      1.00000
      4      -1.5696      1.00000
      5      -0.1383      1.00000
      6       1.2869      1.00000
      7       2.1091      1.00066
      8       4.1759     -0.00000
      9       4.7697     -0.00000
     10       5.8321     -0.00000
     11       7.0870     -0.00000
     12       7.8053     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3189      1.00000
      2      -3.8320      1.00000
      3      -1.9105      1.00000
      4      -1.5696      1.00000
      5      -0.1383      1.00000
      6       1.2869      1.00000
      7       2.1091      1.00066
      8       4.1759     -0.00000
      9       4.7697     -0.00000
     10       5.8321     -0.00000
     11       7.0870     -0.00000
     12       7.8053     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3189      1.00000
      2      -3.8320      1.00000
      3      -1.9105      1.00000
      4      -1.5696      1.00000
      5      -0.1383      1.00000
      6       1.2869      1.00000
      7       2.1091      1.00066
      8       4.1759     -0.00000
      9       4.7697     -0.00000
     10       5.8321     -0.00000
     11       7.0870     -0.00000
     12       7.8053     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3189      1.00000
      2      -3.8320      1.00000
      3      -1.9105      1.00000
      4      -1.5696      1.00000
      5      -0.1383      1.00000
      6       1.2869      1.00000
      7       2.1091      1.00066
      8       4.1759     -0.00000
      9       4.7697     -0.00000
     10       5.8321     -0.00000
     11       7.0870     -0.00000
     12       7.8053     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3189      1.00000
      2      -3.8320      1.00000
      3      -1.9105      1.00000
      4      -1.5696      1.00000
      5      -0.1383      1.00000
      6       1.2869      1.00000
      7       2.1091      1.00066
      8       4.1759     -0.00000
      9       4.7697     -0.00000
     10       5.8321     -0.00000
     11       7.0870     -0.00000
     12       7.8053     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3189      1.00000
      2      -3.8320      1.00000
      3      -1.9105      1.00000
      4      -1.5696      1.00000
      5      -0.1383      1.00000
      6       1.2869      1.00000
      7       2.1091      1.00066
      8       4.1759     -0.00000
      9       4.7697     -0.00000
     10       5.8321     -0.00000
     11       7.0870     -0.00000
     12       7.8053     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7961      1.00000
      2      -4.3019      1.00000
      3      -2.3443      1.00000
      4       0.4276      1.00000
      5       1.5086      1.00000
      6       1.8267      1.00000
      7       3.0898     -0.00299
      8       3.3517     -0.00000
      9       4.0910     -0.00000
     10       4.8217     -0.00000
     11       5.6554     -0.00000
     12       7.4626     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7961      1.00000
      2      -4.3019      1.00000
      3      -2.3443      1.00000
      4       0.4276      1.00000
      5       1.5086      1.00000
      6       1.8267      1.00000
      7       3.0898     -0.00299
      8       3.3517     -0.00000
      9       4.0910     -0.00000
     10       4.8217     -0.00000
     11       5.6554     -0.00000
     12       7.4626     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7961      1.00000
      2      -4.3019      1.00000
      3      -2.3443      1.00000
      4       0.4276      1.00000
      5       1.5086      1.00000
      6       1.8267      1.00000
      7       3.0898     -0.00299
      8       3.3517     -0.00000
      9       4.0910     -0.00000
     10       4.8217     -0.00000
     11       5.6554     -0.00000
     12       7.4626     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5396      1.00000
      2      -2.4806      1.00000
      3      -1.0816      1.00000
      4      -1.0261      1.00000
      5       0.5299      1.00000
      6       1.1326      1.00000
      7       1.4017      1.00000
      8       2.4583      1.00716
      9       4.2324     -0.00000
     10       4.3472     -0.00000
     11       5.0781     -0.00000
     12       6.6791     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5396      1.00000
      2      -2.4806      1.00000
      3      -1.0816      1.00000
      4      -1.0261      1.00000
      5       0.5299      1.00000
      6       1.1326      1.00000
      7       1.4017      1.00000
      8       2.4583      1.00716
      9       4.2324     -0.00000
     10       4.3472     -0.00000
     11       5.0781     -0.00000
     12       6.6791     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5396      1.00000
      2      -2.4806      1.00000
      3      -1.0816      1.00000
      4      -1.0261      1.00000
      5       0.5299      1.00000
      6       1.1326      1.00000
      7       1.4017      1.00000
      8       2.4583      1.00716
      9       4.2324     -0.00000
     10       4.3472     -0.00000
     11       5.0781     -0.00000
     12       6.6791     -0.00000
 Fermi energy:         2.6379971266

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4191      1.00000
      2      -9.9516      1.00000
      3      -7.9694      1.00000
      4      -5.0101      1.00000
      5      -1.7685      1.00000
      6       2.4695      0.99769
      7       4.5524     -0.00000
      8       6.5785     -0.00000
      9       6.7509     -0.00000
     10      10.7520      0.00000
     11      11.0156      0.00000
     12      15.4992      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9518      1.00000
      2      -9.4830      1.00000
      3      -7.5009      1.00000
      4      -4.5358      1.00000
      5      -1.3086      1.00000
      6       2.8869     -0.03532
      7       4.9411     -0.00000
      8       6.9555     -0.00000
      9       7.1187     -0.00000
     10      10.6222      0.00000
     11      11.1555      0.00000
     12      11.3649      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9518      1.00000
      2      -9.4830      1.00000
      3      -7.5009      1.00000
      4      -4.5358      1.00000
      5      -1.3086      1.00000
      6       2.8869     -0.03532
      7       4.9411     -0.00000
      8       6.9555     -0.00000
      9       7.1187     -0.00000
     10      10.6222      0.00000
     11      11.1555      0.00000
     12      11.3649      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9518      1.00000
      2      -9.4830      1.00000
      3      -7.5009      1.00000
      4      -4.5358      1.00000
      5      -1.3086      1.00000
      6       2.8869     -0.03532
      7       4.9411     -0.00000
      8       6.9555     -0.00000
      9       7.1187     -0.00000
     10      10.6222      0.00000
     11      11.1555      0.00000
     12      11.3649      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5486      1.00000
      2      -8.0747      1.00000
      3      -6.0927      1.00000
      4      -3.1146      1.00000
      5       0.0639      1.00000
      6       3.9845     -0.00000
      7       5.3998     -0.00000
      8       6.2372     -0.00000
      9       6.8091     -0.00000
     10       8.1125      0.00000
     11       8.2619      0.00000
     12       8.6669      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5486      1.00000
      2      -8.0747      1.00000
      3      -6.0927      1.00000
      4      -3.1146      1.00000
      5       0.0639      1.00000
      6       3.9845     -0.00000
      7       5.3998     -0.00000
      8       6.2372     -0.00000
      9       6.8091     -0.00000
     10       8.1125      0.00000
     11       8.2619      0.00000
     12       8.6669      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5486      1.00000
      2      -8.0747      1.00000
      3      -6.0927      1.00000
      4      -3.1146      1.00000
      5       0.0639      1.00000
      6       3.9845     -0.00000
      7       5.3998     -0.00000
      8       6.2372     -0.00000
      9       6.8091     -0.00000
     10       8.1125      0.00000
     11       8.2619      0.00000
     12       8.6669      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.2011      1.00000
      2      -5.7187      1.00000
      3      -3.7446      1.00000
      4      -0.8594      1.00000
      5       0.3570      1.00000
      6       1.8588      1.00000
      7       2.6230      0.54720
      8       3.8373     -0.00000
      9       6.1664     -0.00000
     10       6.6867     -0.00000
     11       8.0861     -0.00000
     12       9.2302      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.2011      1.00000
      2      -5.7187      1.00000
      3      -3.7446      1.00000
      4      -0.8594      1.00000
      5       0.3570      1.00000
      6       1.8588      1.00000
      7       2.6230      0.54720
      8       3.8373     -0.00000
      9       6.1664     -0.00000
     10       6.6867     -0.00000
     11       8.0861     -0.00000
     12       9.2302      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.2011      1.00000
      2      -5.7187      1.00000
      3      -3.7446      1.00000
      4      -0.8594      1.00000
      5       0.3570      1.00000
      6       1.8588      1.00000
      7       2.6230      0.54720
      8       3.8373     -0.00000
      9       6.1664     -0.00000
     10       6.6867     -0.00000
     11       8.0861     -0.00000
     12       9.2302      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9197      1.00000
      2      -3.8726      1.00000
      3      -2.4953      1.00000
      4      -2.3991      1.00000
      5      -0.7809      1.00000
      6       0.0548      1.00000
      7       2.4702      0.99649
      8       2.9309     -0.02790
      9       5.3169     -0.00000
     10       5.8170     -0.00000
     11       8.6684      0.00000
     12       9.1563      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9197      1.00000
      2      -3.8726      1.00000
      3      -2.4953      1.00000
      4      -2.3991      1.00000
      5      -0.7809      1.00000
      6       0.0548      1.00000
      7       2.4702      0.99649
      8       2.9309     -0.02790
      9       5.3169     -0.00000
     10       5.8170     -0.00000
     11       8.6684      0.00000
     12       9.1563      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9197      1.00000
      2      -3.8726      1.00000
      3      -2.4953      1.00000
      4      -2.3991      1.00000
      5      -0.7809      1.00000
      6       0.0548      1.00000
      7       2.4702      0.99649
      8       2.9309     -0.02790
      9       5.3169     -0.00000
     10       5.8170     -0.00000
     11       8.6684      0.00000
     12       9.1563      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0168      1.00000
      2      -8.5446      1.00000
      3      -6.5625      1.00000
      4      -3.5876      1.00000
      5      -0.3897      1.00000
      6       3.6819     -0.00000
      7       5.6884     -0.00000
      8       7.5688     -0.00000
      9       7.6231     -0.00000
     10       8.6060      0.00000
     11       8.6561      0.00000
     12       9.5580      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0168      1.00000
      2      -8.5446      1.00000
      3      -6.5625      1.00000
      4      -3.5876      1.00000
      5      -0.3897      1.00000
      6       3.6819     -0.00000
      7       5.6884     -0.00000
      8       7.5688     -0.00000
      9       7.6231     -0.00000
     10       8.6060      0.00000
     11       8.6561      0.00000
     12       9.5580      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0168      1.00000
      2      -8.5446      1.00000
      3      -6.5625      1.00000
      4      -3.5876      1.00000
      5      -0.3897      1.00000
      6       3.6819     -0.00000
      7       5.6884     -0.00000
      8       7.5688     -0.00000
      9       7.6231     -0.00000
     10       8.6060      0.00000
     11       8.6561      0.00000
     12       9.5580      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1432      1.00000
      2      -6.6622      1.00000
      3      -4.6821      1.00000
      4      -1.7088      1.00000
      5       1.3602      1.00000
      6       3.1521     -0.00064
      7       4.5646     -0.00000
      8       5.4098     -0.00000
      9       6.3385     -0.00000
     10       6.6606     -0.00000
     11       7.4249     -0.00000
     12       8.0195     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1432      1.00000
      2      -6.6622      1.00000
      3      -4.6821      1.00000
      4      -1.7088      1.00000
      5       1.3602      1.00000
      6       3.1521     -0.00064
      7       4.5646     -0.00000
      8       5.4098     -0.00000
      9       6.3385     -0.00000
     10       6.6606     -0.00000
     11       7.4249     -0.00000
     12       8.0195     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1432      1.00000
      2      -6.6622      1.00000
      3      -4.6821      1.00000
      4      -1.7088      1.00000
      5       1.3602      1.00000
      6       3.1521     -0.00064
      7       4.5646     -0.00000
      8       5.4098     -0.00000
      9       6.3385     -0.00000
     10       6.6606     -0.00000
     11       7.4249     -0.00000
     12       8.0195     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1432      1.00000
      2      -6.6622      1.00000
      3      -4.6821      1.00000
      4      -1.7088      1.00000
      5       1.3602      1.00000
      6       3.1521     -0.00064
      7       4.5646     -0.00000
      8       5.4098     -0.00000
      9       6.3385     -0.00000
     10       6.6606     -0.00000
     11       7.4249     -0.00000
     12       8.0195     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1432      1.00000
      2      -6.6622      1.00000
      3      -4.6821      1.00000
      4      -1.7088      1.00000
      5       1.3602      1.00000
      6       3.1521     -0.00064
      7       4.5646     -0.00000
      8       5.4098     -0.00000
      9       6.3385     -0.00000
     10       6.6606     -0.00000
     11       7.4249     -0.00000
     12       8.0195     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1432      1.00000
      2      -6.6622      1.00000
      3      -4.6821      1.00000
      4      -1.7088      1.00000
      5       1.3602      1.00000
      6       3.1521     -0.00064
      7       4.5646     -0.00000
      8       5.4098     -0.00000
      9       6.3385     -0.00000
     10       6.6606     -0.00000
     11       7.4249     -0.00000
     12       8.0195     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3189      1.00000
      2      -3.8320      1.00000
      3      -1.9105      1.00000
      4      -1.5696      1.00000
      5      -0.1383      1.00000
      6       1.2869      1.00000
      7       2.1091      1.00066
      8       4.1759     -0.00000
      9       4.7697     -0.00000
     10       5.8321     -0.00000
     11       7.0870     -0.00000
     12       7.8053     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3189      1.00000
      2      -3.8320      1.00000
      3      -1.9105      1.00000
      4      -1.5696      1.00000
      5      -0.1383      1.00000
      6       1.2869      1.00000
      7       2.1091      1.00066
      8       4.1759     -0.00000
      9       4.7697     -0.00000
     10       5.8321     -0.00000
     11       7.0870     -0.00000
     12       7.8053     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3189      1.00000
      2      -3.8320      1.00000
      3      -1.9105      1.00000
      4      -1.5696      1.00000
      5      -0.1383      1.00000
      6       1.2869      1.00000
      7       2.1091      1.00066
      8       4.1759     -0.00000
      9       4.7697     -0.00000
     10       5.8321     -0.00000
     11       7.0870     -0.00000
     12       7.8053     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3189      1.00000
      2      -3.8320      1.00000
      3      -1.9105      1.00000
      4      -1.5696      1.00000
      5      -0.1383      1.00000
      6       1.2869      1.00000
      7       2.1091      1.00066
      8       4.1759     -0.00000
      9       4.7697     -0.00000
     10       5.8321     -0.00000
     11       7.0870     -0.00000
     12       7.8053     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3189      1.00000
      2      -3.8320      1.00000
      3      -1.9105      1.00000
      4      -1.5696      1.00000
      5      -0.1383      1.00000
      6       1.2869      1.00000
      7       2.1091      1.00066
      8       4.1759     -0.00000
      9       4.7697     -0.00000
     10       5.8321     -0.00000
     11       7.0870     -0.00000
     12       7.8053     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3189      1.00000
      2      -3.8320      1.00000
      3      -1.9105      1.00000
      4      -1.5696      1.00000
      5      -0.1383      1.00000
      6       1.2869      1.00000
      7       2.1091      1.00066
      8       4.1759     -0.00000
      9       4.7697     -0.00000
     10       5.8321     -0.00000
     11       7.0870     -0.00000
     12       7.8053     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7961      1.00000
      2      -4.3019      1.00000
      3      -2.3443      1.00000
      4       0.4276      1.00000
      5       1.5086      1.00000
      6       1.8267      1.00000
      7       3.0898     -0.00299
      8       3.3517     -0.00000
      9       4.0910     -0.00000
     10       4.8217     -0.00000
     11       5.6554     -0.00000
     12       7.4626     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7961      1.00000
      2      -4.3019      1.00000
      3      -2.3443      1.00000
      4       0.4276      1.00000
      5       1.5086      1.00000
      6       1.8267      1.00000
      7       3.0898     -0.00299
      8       3.3517     -0.00000
      9       4.0910     -0.00000
     10       4.8217     -0.00000
     11       5.6554     -0.00000
     12       7.4626     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7961      1.00000
      2      -4.3019      1.00000
      3      -2.3443      1.00000
      4       0.4276      1.00000
      5       1.5086      1.00000
      6       1.8267      1.00000
      7       3.0898     -0.00299
      8       3.3517     -0.00000
      9       4.0910     -0.00000
     10       4.8217     -0.00000
     11       5.6554     -0.00000
     12       7.4626     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5396      1.00000
      2      -2.4806      1.00000
      3      -1.0816      1.00000
      4      -1.0261      1.00000
      5       0.5299      1.00000
      6       1.1326      1.00000
      7       1.4017      1.00000
      8       2.4583      1.00716
      9       4.2324     -0.00000
     10       4.3472     -0.00000
     11       5.0781     -0.00000
     12       6.6791     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5396      1.00000
      2      -2.4806      1.00000
      3      -1.0816      1.00000
      4      -1.0261      1.00000
      5       0.5299      1.00000
      6       1.1326      1.00000
      7       1.4017      1.00000
      8       2.4583      1.00716
      9       4.2324     -0.00000
     10       4.3472     -0.00000
     11       5.0781     -0.00000
     12       6.6791     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5396      1.00000
      2      -2.4806      1.00000
      3      -1.0816      1.00000
      4      -1.0261      1.00000
      5       0.5299      1.00000
      6       1.1326      1.00000
      7       1.4017      1.00000
      8       2.4583      1.00716
      9       4.2324     -0.00000
     10       4.3472     -0.00000
     11       5.0781     -0.00000
     12       6.6791     -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
  8.081  13.796  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.796  23.545  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.784  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.081  13.796  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.796  23.545  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.784  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
118.043 -63.037  -0.000  -0.432  -0.000   0.000   0.030   0.000
-63.037  33.663   0.000   0.221   0.000  -0.000  -0.015  -0.000
 -0.000   0.000   2.114   0.000  -0.000  -0.328  -0.000   0.000
 -0.432   0.221   0.000   1.640   0.000  -0.000  -0.253  -0.000
 -0.000   0.000  -0.000   0.000   2.114   0.000  -0.000  -0.328
  0.000  -0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
  0.030  -0.015  -0.000  -0.253  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.2757: real time     29.3771
    FORNL :  cpu time      0.1834: real time      0.1848
    FORCOR:  cpu time      1.1946: real time      1.1974
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.816E-07 -.351E-07 0.158E+03   0.450E-13 0.303E-13 -.157E+03   0.376E-07 -.209E-08 -.858E+00
   0.239E-06 0.147E-06 0.551E+02   -.160E-12 -.101E-12 -.544E+02   -.125E-06 -.841E-07 -.780E+00
   0.332E-07 0.793E-08 -.551E+02   0.161E-12 0.981E-13 0.543E+02   -.109E-06 -.496E-07 0.765E+00
   0.266E-06 0.203E-06 -.158E+03   -.417E-13 -.284E-13 0.157E+03   -.124E-06 -.127E-06 0.848E+00
 -----------------------------------------------------------------------------------------------
   0.183E-07 0.737E-07 0.114E-01   0.416E-14 -.674E-15 0.284E-13   -.321E-06 -.263E-06 -.254E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.012103
      1.42873      0.82488      2.33654        -0.000001     -0.000001     -0.013579
      2.85746      1.64976      4.57076         0.000002      0.000001      0.008687
      0.00000      0.00000      6.90680         0.000000      0.000000      0.016995
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.015640


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98155478 eV

  energy  without entropy=      -10.98218195  energy(sigma->0) =      -10.98176383
 
 d Force = 0.6165188E-05[ 0.833E-05, 0.400E-05]  d Energy =-0.1379717E-04 0.200E-04
 d Force = 0.8466701E-01[ 0.847E-01, 0.847E-01]  d Ewald  = 0.8466701E-01-0.169E-10


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


    POTLOK:  cpu time      1.1957: real time      1.1986


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.265E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3272
 eigenvalue spectrum of G is  0.3272  0.3272


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


    WAVPRE:  cpu time      0.0036: real time      0.0468
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0168: real time      0.0169
    POTLOK:  cpu time      1.1951: real time      1.1979
    EDDIAG:  cpu time     40.0787: real time     40.2216
    CHARGE:  cpu time      0.0745: real time      0.0749
 writing wavefunctions
     LOOP+:  cpu time    237.2588: real time    238.4007


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


    POTLOK:  cpu time      0.4087: real time      0.4098
    SETDIJ:  cpu time      0.7931: real time      0.7947
    TRIAL :  cpu time     40.1830: real time     40.3254
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     41.4632: real time     41.6755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2186237E-03  (-0.2904661E-03)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009159 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.54546064
  -Hartree energ DENC   =      -530.14829854
  -exchange      EXHF   =        26.71407351
  -V(xc)+E(xc)   XCENC  =       -66.83248354
  PAW double counting   =     82188.30995638   -82107.55619918
  entropy T*S    EENTRO =         0.00064525
  eigenvalues    EBANDS =       -33.92393787
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98133788 eV

  energy without entropy =      -10.98198314  energy(sigma->0) =      -10.98155297
  exchange ACFDT corr.  =        -0.00137175  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4073: real time      0.4084
    SETDIJ:  cpu time      0.7920: real time      0.7937
    TRIAL :  cpu time     40.1747: real time     40.3166
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.4503: real time     41.5955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1754625E-03  (-0.6162436E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009140 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.54546064
  -Hartree energ DENC   =      -529.84809764
  -exchange      EXHF   =        26.71267911
  -V(xc)+E(xc)   XCENC  =       -66.83298623
  PAW double counting   =     82188.83304592   -82108.07923340
  entropy T*S    EENTRO =         0.00063556
  eigenvalues    EBANDS =       -34.22246015
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98151335 eV

  energy without entropy =      -10.98214891  energy(sigma->0) =      -10.98172520
  exchange ACFDT corr.  =        -0.00137792  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4073: real time      0.4085
    SETDIJ:  cpu time      0.7919: real time      0.7936
    TRIAL :  cpu time     40.0415: real time     40.1845
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.3170: real time     41.4633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7578787E-05  (-0.2498657E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009158 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.54546064
  -Hartree energ DENC   =      -529.63216835
  -exchange      EXHF   =        26.71166312
  -V(xc)+E(xc)   XCENC  =       -66.83337235
  PAW double counting   =     82188.47920032   -82107.72535872
  entropy T*S    EENTRO =         0.00063292
  eigenvalues    EBANDS =       -34.43701429
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98152092 eV

  energy without entropy =      -10.98215384  energy(sigma->0) =      -10.98173190
  exchange ACFDT corr.  =        -0.00138289  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4069: real time      0.4081
    SETDIJ:  cpu time      0.7918: real time      0.7935
    TRIAL :  cpu time     40.1953: real time     40.3370
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     41.4701: real time     41.6151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1756217E-04  (-0.4161837E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009193 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.54546064
  -Hartree energ DENC   =      -529.62154369
  -exchange      EXHF   =        26.71155485
  -V(xc)+E(xc)   XCENC  =       -66.83345154
  PAW double counting   =     82187.33744256   -82106.58360789
  entropy T*S    EENTRO =         0.00063406
  eigenvalues    EBANDS =       -34.44745948
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98153849 eV

  energy without entropy =      -10.98217255  energy(sigma->0) =      -10.98174984
  exchange ACFDT corr.  =        -0.00138438  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4083: real time      0.4095
    SETDIJ:  cpu time      0.7923: real time      0.7940
    TRIAL :  cpu time     40.1560: real time     40.2978
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     41.4330: real time     41.5781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2670549E-04  (-0.1179339E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009225 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.54546064
  -Hartree energ DENC   =      -529.71545537
  -exchange      EXHF   =        26.71191112
  -V(xc)+E(xc)   XCENC  =       -66.83336379
  PAW double counting   =     82185.85758260   -82105.10375933
  entropy T*S    EENTRO =         0.00063472
  eigenvalues    EBANDS =       -34.35400827
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98156519 eV

  energy without entropy =      -10.98219991  energy(sigma->0) =      -10.98177676
  exchange ACFDT corr.  =        -0.00138396  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4059: real time      0.4070
    SETDIJ:  cpu time      0.7923: real time      0.7939
    TRIAL :  cpu time     40.1944: real time     40.3357
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     39.8964: real time     40.0360
    CHARGE:  cpu time      0.0749: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     81.3654: real time     81.6495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3576200E-05  (-0.2936165E-05)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009245 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.54546064
  -Hartree energ DENC   =      -529.78513117
  -exchange      EXHF   =        26.71225811
  -V(xc)+E(xc)   XCENC  =       -66.83328210
  PAW double counting   =     82184.40025870   -82103.64644515
  entropy T*S    EENTRO =         0.00063338
  eigenvalues    EBANDS =       -34.28470940
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98156877 eV

  energy without entropy =      -10.98220215  energy(sigma->0) =      -10.98177990
  exchange ACFDT corr.  =        -0.00138374  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.7773


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2963       2 -70.2822       3 -70.2821       4 -70.2971
 
 
 
 E-fermi :   2.6372     XC(G=0):  -4.7474     alpha+bet : -8.1680

 Fermi energy:         2.6372110048

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4021      1.00000
      2      -9.9456      1.00000
      3      -7.9635      1.00000
      4      -5.0034      1.00000
      5      -1.7623      1.00000
      6       2.4740      0.99569
      7       4.5466     -0.00000
      8       6.5726     -0.00000
      9       6.7500     -0.00000
     10      10.7513      0.00000
     11      11.0139      0.00000
     12      15.4859      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9348      1.00000
      2      -9.4770      1.00000
      3      -7.4950      1.00000
      4      -4.5290      1.00000
      5      -1.3024      1.00000
      6       2.8914     -0.03523
      7       4.9353     -0.00000
      8       6.9498     -0.00000
      9       7.1177     -0.00000
     10      10.6338      0.00000
     11      11.1558      0.00000
     12      11.3693      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9348      1.00000
      2      -9.4770      1.00000
      3      -7.4950      1.00000
      4      -4.5290      1.00000
      5      -1.3024      1.00000
      6       2.8914     -0.03523
      7       4.9353     -0.00000
      8       6.9498     -0.00000
      9       7.1177     -0.00000
     10      10.6338      0.00000
     11      11.1558      0.00000
     12      11.3693      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9348      1.00000
      2      -9.4770      1.00000
      3      -7.4950      1.00000
      4      -4.5290      1.00000
      5      -1.3024      1.00000
      6       2.8914     -0.03523
      7       4.9353     -0.00000
      8       6.9498     -0.00000
      9       7.1177     -0.00000
     10      10.6338      0.00000
     11      11.1558      0.00000
     12      11.3693      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5316      1.00000
      2      -8.0687      1.00000
      3      -6.0868      1.00000
      4      -3.1077      1.00000
      5       0.0700      1.00000
      6       3.9901     -0.00000
      7       5.4110     -0.00000
      8       6.2342     -0.00000
      9       6.8160     -0.00000
     10       8.1086      0.00000
     11       8.2625      0.00000
     12       8.6708      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5316      1.00000
      2      -8.0687      1.00000
      3      -6.0868      1.00000
      4      -3.1077      1.00000
      5       0.0700      1.00000
      6       3.9901     -0.00000
      7       5.4110     -0.00000
      8       6.2342     -0.00000
      9       6.8160     -0.00000
     10       8.1086      0.00000
     11       8.2625      0.00000
     12       8.6708      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5316      1.00000
      2      -8.0687      1.00000
      3      -6.0868      1.00000
      4      -3.1077      1.00000
      5       0.0700      1.00000
      6       3.9901     -0.00000
      7       5.4110     -0.00000
      8       6.2342     -0.00000
      9       6.8160     -0.00000
     10       8.1086      0.00000
     11       8.2625      0.00000
     12       8.6708      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1841      1.00000
      2      -5.7127      1.00000
      3      -3.7385      1.00000
      4      -0.8513      1.00000
      5       0.3726      1.00000
      6       1.8644      1.00000
      7       2.6284      0.54739
      8       3.8440     -0.00000
      9       6.1714     -0.00000
     10       6.6936     -0.00000
     11       8.0807     -0.00000
     12       9.2351      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1841      1.00000
      2      -5.7127      1.00000
      3      -3.7385      1.00000
      4      -0.8513      1.00000
      5       0.3726      1.00000
      6       1.8644      1.00000
      7       2.6284      0.54740
      8       3.8440     -0.00000
      9       6.1714     -0.00000
     10       6.6936     -0.00000
     11       8.0807     -0.00000
     12       9.2350      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1841      1.00000
      2      -5.7127      1.00000
      3      -3.7385      1.00000
      4      -0.8513      1.00000
      5       0.3726      1.00000
      6       1.8644      1.00000
      7       2.6284      0.54739
      8       3.8440     -0.00000
      9       6.1714     -0.00000
     10       6.6936     -0.00000
     11       8.0807     -0.00000
     12       9.2350      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9027      1.00000
      2      -3.8553      1.00000
      3      -2.4871      1.00000
      4      -2.3949      1.00000
      5      -0.7751      1.00000
      6       0.0604      1.00000
      7       2.4746      0.99490
      8       2.9402     -0.02785
      9       5.3218     -0.00000
     10       5.8234     -0.00000
     11       8.6726      0.00000
     12       9.1622      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9027      1.00000
      2      -3.8553      1.00000
      3      -2.4871      1.00000
      4      -2.3949      1.00000
      5      -0.7751      1.00000
      6       0.0604      1.00000
      7       2.4746      0.99490
      8       2.9402     -0.02785
      9       5.3218     -0.00000
     10       5.8234     -0.00000
     11       8.6726      0.00000
     12       9.1623      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9027      1.00000
      2      -3.8553      1.00000
      3      -2.4871      1.00000
      4      -2.3949      1.00000
      5      -0.7751      1.00000
      6       0.0604      1.00000
      7       2.4746      0.99490
      8       2.9402     -0.02785
      9       5.3218     -0.00000
     10       5.8234     -0.00000
     11       8.6726      0.00000
     12       9.1624      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9998      1.00000
      2      -8.5386      1.00000
      3      -6.5566      1.00000
      4      -3.5808      1.00000
      5      -0.3836      1.00000
      6       3.6864     -0.00000
      7       5.6830     -0.00000
      8       7.5668     -0.00000
      9       7.6257     -0.00000
     10       8.6184      0.00000
     11       8.6698      0.00000
     12       9.5623      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9998      1.00000
      2      -8.5386      1.00000
      3      -6.5566      1.00000
      4      -3.5808      1.00000
      5      -0.3836      1.00000
      6       3.6864     -0.00000
      7       5.6830     -0.00000
      8       7.5668     -0.00000
      9       7.6257     -0.00000
     10       8.6184      0.00000
     11       8.6698      0.00000
     12       9.5623      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9998      1.00000
      2      -8.5386      1.00000
      3      -6.5566      1.00000
      4      -3.5808      1.00000
      5      -0.3836      1.00000
      6       3.6864     -0.00000
      7       5.6830     -0.00000
      8       7.5668     -0.00000
      9       7.6257     -0.00000
     10       8.6184      0.00000
     11       8.6698      0.00000
     12       9.5623      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1261      1.00000
      2      -6.6562      1.00000
      3      -4.6761      1.00000
      4      -1.7017      1.00000
      5       1.3669      1.00000
      6       3.1674     -0.00069
      7       4.5696     -0.00000
      8       5.4169     -0.00000
      9       6.3450     -0.00000
     10       6.6718     -0.00000
     11       7.4216     -0.00000
     12       8.0263     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1261      1.00000
      2      -6.6562      1.00000
      3      -4.6761      1.00000
      4      -1.7017      1.00000
      5       1.3669      1.00000
      6       3.1674     -0.00069
      7       4.5696     -0.00000
      8       5.4169     -0.00000
      9       6.3450     -0.00000
     10       6.6718     -0.00000
     11       7.4216     -0.00000
     12       8.0263     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1261      1.00000
      2      -6.6562      1.00000
      3      -4.6761      1.00000
      4      -1.7017      1.00000
      5       1.3669      1.00000
      6       3.1674     -0.00069
      7       4.5696     -0.00000
      8       5.4169     -0.00000
      9       6.3450     -0.00000
     10       6.6718     -0.00000
     11       7.4216     -0.00000
     12       8.0263     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1261      1.00000
      2      -6.6562      1.00000
      3      -4.6761      1.00000
      4      -1.7017      1.00000
      5       1.3669      1.00000
      6       3.1674     -0.00069
      7       4.5696     -0.00000
      8       5.4169     -0.00000
      9       6.3450     -0.00000
     10       6.6718     -0.00000
     11       7.4216     -0.00000
     12       8.0263     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1261      1.00000
      2      -6.6562      1.00000
      3      -4.6761      1.00000
      4      -1.7017      1.00000
      5       1.3669      1.00000
      6       3.1674     -0.00069
      7       4.5696     -0.00000
      8       5.4169     -0.00000
      9       6.3450     -0.00000
     10       6.6718     -0.00000
     11       7.4216     -0.00000
     12       8.0263     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1261      1.00000
      2      -6.6562      1.00000
      3      -4.6761      1.00000
      4      -1.7017      1.00000
      5       1.3669      1.00000
      6       3.1674     -0.00069
      7       4.5696     -0.00000
      8       5.4169     -0.00000
      9       6.3450     -0.00000
     10       6.6718     -0.00000
     11       7.4216     -0.00000
     12       8.0263     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3017      1.00000
      2      -3.8259      1.00000
      3      -1.9040      1.00000
      4      -1.5527      1.00000
      5      -0.1321      1.00000
      6       1.2924      1.00000
      7       2.1154      1.00066
      8       4.1822     -0.00000
      9       4.7787     -0.00000
     10       5.8454     -0.00000
     11       7.0906     -0.00000
     12       7.8114     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3017      1.00000
      2      -3.8259      1.00000
      3      -1.9040      1.00000
      4      -1.5527      1.00000
      5      -0.1321      1.00000
      6       1.2924      1.00000
      7       2.1154      1.00066
      8       4.1822     -0.00000
      9       4.7787     -0.00000
     10       5.8454     -0.00000
     11       7.0906     -0.00000
     12       7.8114     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3017      1.00000
      2      -3.8259      1.00000
      3      -1.9040      1.00000
      4      -1.5527      1.00000
      5      -0.1321      1.00000
      6       1.2924      1.00000
      7       2.1154      1.00066
      8       4.1822     -0.00000
      9       4.7787     -0.00000
     10       5.8454     -0.00000
     11       7.0906     -0.00000
     12       7.8114     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3017      1.00000
      2      -3.8259      1.00000
      3      -1.9040      1.00000
      4      -1.5527      1.00000
      5      -0.1321      1.00000
      6       1.2924      1.00000
      7       2.1154      1.00066
      8       4.1822     -0.00000
      9       4.7787     -0.00000
     10       5.8454     -0.00000
     11       7.0906     -0.00000
     12       7.8114     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3017      1.00000
      2      -3.8259      1.00000
      3      -1.9040      1.00000
      4      -1.5527      1.00000
      5      -0.1321      1.00000
      6       1.2924      1.00000
      7       2.1154      1.00066
      8       4.1822     -0.00000
      9       4.7787     -0.00000
     10       5.8454     -0.00000
     11       7.0906     -0.00000
     12       7.8114     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3017      1.00000
      2      -3.8259      1.00000
      3      -1.9040      1.00000
      4      -1.5527      1.00000
      5      -0.1321      1.00000
      6       1.2924      1.00000
      7       2.1154      1.00066
      8       4.1822     -0.00000
      9       4.7787     -0.00000
     10       5.8454     -0.00000
     11       7.0906     -0.00000
     12       7.8114     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7789      1.00000
      2      -4.2958      1.00000
      3      -2.3381      1.00000
      4       0.4363      1.00000
      5       1.5256      1.00000
      6       1.8421      1.00000
      7       3.0932     -0.00305
      8       3.3586     -0.00000
      9       4.0967     -0.00000
     10       4.8274     -0.00000
     11       5.6612     -0.00000
     12       7.4670     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7789      1.00000
      2      -4.2958      1.00000
      3      -2.3381      1.00000
      4       0.4363      1.00000
      5       1.5256      1.00000
      6       1.8421      1.00000
      7       3.0932     -0.00305
      8       3.3586     -0.00000
      9       4.0967     -0.00000
     10       4.8274     -0.00000
     11       5.6612     -0.00000
     12       7.4670     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7789      1.00000
      2      -4.2958      1.00000
      3      -2.3381      1.00000
      4       0.4363      1.00000
      5       1.5256      1.00000
      6       1.8421      1.00000
      7       3.0932     -0.00305
      8       3.3586     -0.00000
      9       4.0967     -0.00000
     10       4.8274     -0.00000
     11       5.6612     -0.00000
     12       7.4670     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5223      1.00000
      2      -2.4632      1.00000
      3      -1.0734      1.00000
      4      -1.0217      1.00000
      5       0.5361      1.00000
      6       1.1500      1.00000
      7       1.4069      1.00000
      8       2.4637      1.00814
      9       4.2393     -0.00000
     10       4.3504     -0.00000
     11       5.0859     -0.00000
     12       6.6833     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5223      1.00000
      2      -2.4632      1.00000
      3      -1.0734      1.00000
      4      -1.0217      1.00000
      5       0.5361      1.00000
      6       1.1500      1.00000
      7       1.4069      1.00000
      8       2.4637      1.00814
      9       4.2393     -0.00000
     10       4.3504     -0.00000
     11       5.0859     -0.00000
     12       6.6833     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5223      1.00000
      2      -2.4632      1.00000
      3      -1.0734      1.00000
      4      -1.0217      1.00000
      5       0.5361      1.00000
      6       1.1500      1.00000
      7       1.4069      1.00000
      8       2.4637      1.00814
      9       4.2393     -0.00000
     10       4.3504     -0.00000
     11       5.0859     -0.00000
     12       6.6833     -0.00000
 Fermi energy:         2.6372110048

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4021      1.00000
      2      -9.9456      1.00000
      3      -7.9635      1.00000
      4      -5.0034      1.00000
      5      -1.7623      1.00000
      6       2.4740      0.99569
      7       4.5466     -0.00000
      8       6.5726     -0.00000
      9       6.7500     -0.00000
     10      10.7513      0.00000
     11      11.0139      0.00000
     12      15.5161      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9348      1.00000
      2      -9.4770      1.00000
      3      -7.4950      1.00000
      4      -4.5290      1.00000
      5      -1.3024      1.00000
      6       2.8914     -0.03523
      7       4.9353     -0.00000
      8       6.9498     -0.00000
      9       7.1177     -0.00000
     10      10.6338      0.00000
     11      11.1558      0.00000
     12      11.3693      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9348      1.00000
      2      -9.4770      1.00000
      3      -7.4950      1.00000
      4      -4.5290      1.00000
      5      -1.3024      1.00000
      6       2.8914     -0.03523
      7       4.9353     -0.00000
      8       6.9498     -0.00000
      9       7.1177     -0.00000
     10      10.6338      0.00000
     11      11.1558      0.00000
     12      11.3693      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9348      1.00000
      2      -9.4770      1.00000
      3      -7.4950      1.00000
      4      -4.5290      1.00000
      5      -1.3024      1.00000
      6       2.8914     -0.03523
      7       4.9353     -0.00000
      8       6.9498     -0.00000
      9       7.1177     -0.00000
     10      10.6338      0.00000
     11      11.1558      0.00000
     12      11.3693      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5316      1.00000
      2      -8.0687      1.00000
      3      -6.0868      1.00000
      4      -3.1077      1.00000
      5       0.0700      1.00000
      6       3.9901     -0.00000
      7       5.4110     -0.00000
      8       6.2342     -0.00000
      9       6.8160     -0.00000
     10       8.1086      0.00000
     11       8.2625      0.00000
     12       8.6708      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5316      1.00000
      2      -8.0687      1.00000
      3      -6.0868      1.00000
      4      -3.1077      1.00000
      5       0.0700      1.00000
      6       3.9901     -0.00000
      7       5.4110     -0.00000
      8       6.2342     -0.00000
      9       6.8160     -0.00000
     10       8.1086      0.00000
     11       8.2625      0.00000
     12       8.6708      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5316      1.00000
      2      -8.0687      1.00000
      3      -6.0868      1.00000
      4      -3.1077      1.00000
      5       0.0700      1.00000
      6       3.9901     -0.00000
      7       5.4110     -0.00000
      8       6.2342     -0.00000
      9       6.8160     -0.00000
     10       8.1086      0.00000
     11       8.2625      0.00000
     12       8.6708      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1841      1.00000
      2      -5.7127      1.00000
      3      -3.7385      1.00000
      4      -0.8513      1.00000
      5       0.3726      1.00000
      6       1.8644      1.00000
      7       2.6284      0.54739
      8       3.8440     -0.00000
      9       6.1714     -0.00000
     10       6.6936     -0.00000
     11       8.0807     -0.00000
     12       9.2350      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1841      1.00000
      2      -5.7127      1.00000
      3      -3.7385      1.00000
      4      -0.8513      1.00000
      5       0.3726      1.00000
      6       1.8644      1.00000
      7       2.6284      0.54740
      8       3.8440     -0.00000
      9       6.1714     -0.00000
     10       6.6936     -0.00000
     11       8.0807     -0.00000
     12       9.2350      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1841      1.00000
      2      -5.7127      1.00000
      3      -3.7385      1.00000
      4      -0.8513      1.00000
      5       0.3726      1.00000
      6       1.8644      1.00000
      7       2.6284      0.54739
      8       3.8440     -0.00000
      9       6.1714     -0.00000
     10       6.6936     -0.00000
     11       8.0807     -0.00000
     12       9.2350      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9027      1.00000
      2      -3.8553      1.00000
      3      -2.4871      1.00000
      4      -2.3949      1.00000
      5      -0.7751      1.00000
      6       0.0604      1.00000
      7       2.4746      0.99490
      8       2.9402     -0.02785
      9       5.3218     -0.00000
     10       5.8234     -0.00000
     11       8.6726      0.00000
     12       9.1623      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9027      1.00000
      2      -3.8553      1.00000
      3      -2.4871      1.00000
      4      -2.3949      1.00000
      5      -0.7751      1.00000
      6       0.0604      1.00000
      7       2.4746      0.99490
      8       2.9402     -0.02785
      9       5.3218     -0.00000
     10       5.8234     -0.00000
     11       8.6726      0.00000
     12       9.1623      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9027      1.00000
      2      -3.8553      1.00000
      3      -2.4871      1.00000
      4      -2.3949      1.00000
      5      -0.7751      1.00000
      6       0.0604      1.00000
      7       2.4746      0.99490
      8       2.9402     -0.02785
      9       5.3218     -0.00000
     10       5.8234     -0.00000
     11       8.6726      0.00000
     12       9.1623      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9998      1.00000
      2      -8.5386      1.00000
      3      -6.5566      1.00000
      4      -3.5808      1.00000
      5      -0.3836      1.00000
      6       3.6864     -0.00000
      7       5.6830     -0.00000
      8       7.5668     -0.00000
      9       7.6257     -0.00000
     10       8.6184      0.00000
     11       8.6698      0.00000
     12       9.5623      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9998      1.00000
      2      -8.5386      1.00000
      3      -6.5566      1.00000
      4      -3.5808      1.00000
      5      -0.3836      1.00000
      6       3.6864     -0.00000
      7       5.6830     -0.00000
      8       7.5668     -0.00000
      9       7.6257     -0.00000
     10       8.6184      0.00000
     11       8.6698      0.00000
     12       9.5623      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9998      1.00000
      2      -8.5386      1.00000
      3      -6.5566      1.00000
      4      -3.5808      1.00000
      5      -0.3836      1.00000
      6       3.6864     -0.00000
      7       5.6830     -0.00000
      8       7.5668     -0.00000
      9       7.6257     -0.00000
     10       8.6184      0.00000
     11       8.6698      0.00000
     12       9.5623      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1261      1.00000
      2      -6.6562      1.00000
      3      -4.6761      1.00000
      4      -1.7017      1.00000
      5       1.3669      1.00000
      6       3.1674     -0.00069
      7       4.5696     -0.00000
      8       5.4169     -0.00000
      9       6.3450     -0.00000
     10       6.6718     -0.00000
     11       7.4216     -0.00000
     12       8.0263     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1261      1.00000
      2      -6.6562      1.00000
      3      -4.6761      1.00000
      4      -1.7017      1.00000
      5       1.3669      1.00000
      6       3.1674     -0.00069
      7       4.5696     -0.00000
      8       5.4169     -0.00000
      9       6.3450     -0.00000
     10       6.6718     -0.00000
     11       7.4216     -0.00000
     12       8.0263     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1261      1.00000
      2      -6.6562      1.00000
      3      -4.6761      1.00000
      4      -1.7017      1.00000
      5       1.3669      1.00000
      6       3.1674     -0.00069
      7       4.5696     -0.00000
      8       5.4169     -0.00000
      9       6.3450     -0.00000
     10       6.6718     -0.00000
     11       7.4216     -0.00000
     12       8.0263     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1261      1.00000
      2      -6.6562      1.00000
      3      -4.6761      1.00000
      4      -1.7017      1.00000
      5       1.3669      1.00000
      6       3.1674     -0.00069
      7       4.5696     -0.00000
      8       5.4169     -0.00000
      9       6.3450     -0.00000
     10       6.6718     -0.00000
     11       7.4216     -0.00000
     12       8.0263     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1261      1.00000
      2      -6.6562      1.00000
      3      -4.6761      1.00000
      4      -1.7017      1.00000
      5       1.3669      1.00000
      6       3.1674     -0.00069
      7       4.5696     -0.00000
      8       5.4169     -0.00000
      9       6.3450     -0.00000
     10       6.6718     -0.00000
     11       7.4216     -0.00000
     12       8.0263     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1261      1.00000
      2      -6.6562      1.00000
      3      -4.6761      1.00000
      4      -1.7017      1.00000
      5       1.3669      1.00000
      6       3.1674     -0.00069
      7       4.5696     -0.00000
      8       5.4169     -0.00000
      9       6.3450     -0.00000
     10       6.6718     -0.00000
     11       7.4216     -0.00000
     12       8.0263     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3017      1.00000
      2      -3.8259      1.00000
      3      -1.9040      1.00000
      4      -1.5527      1.00000
      5      -0.1321      1.00000
      6       1.2924      1.00000
      7       2.1154      1.00066
      8       4.1822     -0.00000
      9       4.7787     -0.00000
     10       5.8454     -0.00000
     11       7.0906     -0.00000
     12       7.8114     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3017      1.00000
      2      -3.8259      1.00000
      3      -1.9040      1.00000
      4      -1.5527      1.00000
      5      -0.1321      1.00000
      6       1.2924      1.00000
      7       2.1154      1.00066
      8       4.1822     -0.00000
      9       4.7787     -0.00000
     10       5.8454     -0.00000
     11       7.0906     -0.00000
     12       7.8114     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3017      1.00000
      2      -3.8259      1.00000
      3      -1.9040      1.00000
      4      -1.5527      1.00000
      5      -0.1321      1.00000
      6       1.2924      1.00000
      7       2.1154      1.00066
      8       4.1822     -0.00000
      9       4.7787     -0.00000
     10       5.8454     -0.00000
     11       7.0906     -0.00000
     12       7.8114     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3017      1.00000
      2      -3.8259      1.00000
      3      -1.9040      1.00000
      4      -1.5527      1.00000
      5      -0.1321      1.00000
      6       1.2924      1.00000
      7       2.1154      1.00066
      8       4.1822     -0.00000
      9       4.7787     -0.00000
     10       5.8454     -0.00000
     11       7.0906     -0.00000
     12       7.8114     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3017      1.00000
      2      -3.8259      1.00000
      3      -1.9040      1.00000
      4      -1.5527      1.00000
      5      -0.1321      1.00000
      6       1.2924      1.00000
      7       2.1154      1.00066
      8       4.1822     -0.00000
      9       4.7787     -0.00000
     10       5.8454     -0.00000
     11       7.0906     -0.00000
     12       7.8114     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3017      1.00000
      2      -3.8259      1.00000
      3      -1.9040      1.00000
      4      -1.5527      1.00000
      5      -0.1321      1.00000
      6       1.2924      1.00000
      7       2.1154      1.00066
      8       4.1822     -0.00000
      9       4.7787     -0.00000
     10       5.8454     -0.00000
     11       7.0906     -0.00000
     12       7.8114     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7789      1.00000
      2      -4.2958      1.00000
      3      -2.3381      1.00000
      4       0.4363      1.00000
      5       1.5256      1.00000
      6       1.8421      1.00000
      7       3.0932     -0.00305
      8       3.3586     -0.00000
      9       4.0967     -0.00000
     10       4.8274     -0.00000
     11       5.6612     -0.00000
     12       7.4670     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7789      1.00000
      2      -4.2958      1.00000
      3      -2.3381      1.00000
      4       0.4363      1.00000
      5       1.5256      1.00000
      6       1.8421      1.00000
      7       3.0932     -0.00305
      8       3.3586     -0.00000
      9       4.0967     -0.00000
     10       4.8274     -0.00000
     11       5.6612     -0.00000
     12       7.4670     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7789      1.00000
      2      -4.2958      1.00000
      3      -2.3381      1.00000
      4       0.4363      1.00000
      5       1.5256      1.00000
      6       1.8421      1.00000
      7       3.0932     -0.00305
      8       3.3586     -0.00000
      9       4.0967     -0.00000
     10       4.8274     -0.00000
     11       5.6612     -0.00000
     12       7.4670     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5223      1.00000
      2      -2.4632      1.00000
      3      -1.0734      1.00000
      4      -1.0217      1.00000
      5       0.5361      1.00000
      6       1.1500      1.00000
      7       1.4069      1.00000
      8       2.4637      1.00814
      9       4.2393     -0.00000
     10       4.3504     -0.00000
     11       5.0859     -0.00000
     12       6.6833     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5223      1.00000
      2      -2.4632      1.00000
      3      -1.0734      1.00000
      4      -1.0217      1.00000
      5       0.5361      1.00000
      6       1.1500      1.00000
      7       1.4069      1.00000
      8       2.4637      1.00814
      9       4.2393     -0.00000
     10       4.3504     -0.00000
     11       5.0859     -0.00000
     12       6.6833     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5223      1.00000
      2      -2.4632      1.00000
      3      -1.0734      1.00000
      4      -1.0217      1.00000
      5       0.5361      1.00000
      6       1.1500      1.00000
      7       1.4069      1.00000
      8       2.4637      1.00814
      9       4.2393     -0.00000
     10       4.3504     -0.00000
     11       5.0859     -0.00000
     12       6.6833     -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
  8.081  13.796  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.796  23.545  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.081  13.796  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.796  23.545  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
118.037 -63.034   0.000  -0.427   0.000  -0.000   0.029  -0.000
-63.034  33.662  -0.000   0.218  -0.000   0.000  -0.014   0.000
  0.000  -0.000   2.114   0.000  -0.000  -0.328  -0.000   0.000
 -0.427   0.218   0.000   1.640   0.000  -0.000  -0.253  -0.000
  0.000  -0.000  -0.000   0.000   2.114   0.000  -0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
  0.029  -0.014  -0.000  -0.253  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.3691: real time     29.4702
    FORNL :  cpu time      0.1804: real time      0.1817
    FORCOR:  cpu time      1.1959: real time      1.1987
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.241E-07 0.326E-07 0.158E+03   0.484E-13 0.269E-13 -.157E+03   0.116E-07 -.232E-07 -.862E+00
   0.264E-06 0.221E-06 0.551E+02   -.163E-12 -.962E-13 -.544E+02   -.234E-06 -.211E-06 -.773E+00
   -.839E-07 -.819E-07 -.551E+02   0.163E-12 0.967E-13 0.544E+02   0.737E-07 0.767E-07 0.776E+00
   0.104E-06 0.121E-06 -.158E+03   -.447E-13 -.281E-13 0.157E+03   -.146E-06 -.153E-06 0.870E+00
 -----------------------------------------------------------------------------------------------
   -.198E-07 0.110E-06 -.124E-01   0.416E-14 -.674E-15 0.000E+00   -.295E-06 -.310E-06 0.108E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.013511
      1.42873      0.82488      2.33601        -0.000001     -0.000000      0.007759
      2.85746      1.64976      4.56984         0.000001      0.000000     -0.010820
      0.00000      0.00000      6.90541         0.000000      0.000000     -0.010450
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000827


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98156877 eV

  energy  without entropy=      -10.98220215  energy(sigma->0) =      -10.98177990
 
 d Force =-0.2037641E-05[ 0.204E-04,-0.245E-04]  d Energy = 0.1399350E-04-0.160E-04
 d Force =-0.2404608E+00[-0.240E+00,-0.240E+00]  d Ewald  =-0.2404608E+00 0.153E-09


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


    POTLOK:  cpu time      1.1960: real time      1.1989


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.138E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5858
 eigenvalue spectrum of G is  0.5858


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


    WAVPRE:  cpu time      0.0035: real time      0.0481
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0168: real time      0.0169
    POTLOK:  cpu time      1.2008: real time      1.2036
    EDDIAG:  cpu time     40.0342: real time     40.1761
    CHARGE:  cpu time      0.0745: real time      0.0749
 writing wavefunctions
     LOOP+:  cpu time    362.0260: real time    363.5416


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


    POTLOK:  cpu time      0.4074: real time      0.4086
    SETDIJ:  cpu time      0.7918: real time      0.7935
    TRIAL :  cpu time     40.2036: real time     40.3456
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0753: real time      0.0757
    --------------------------------------------
      LOOP:  cpu time     41.4807: real time     41.8391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1307055E-03  (-0.2477620E-03)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009348 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.44140674
  -Hartree energ DENC   =      -529.33753489
  -exchange      EXHF   =        26.70972986
  -V(xc)+E(xc)   XCENC  =       -66.83425119
  PAW double counting   =     82181.41883956   -82100.66495057
  entropy T*S    EENTRO =         0.00062163
  eigenvalues    EBANDS =       -34.62472066
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98143449 eV

  energy without entropy =      -10.98205612  energy(sigma->0) =      -10.98164170
  exchange ACFDT corr.  =        -0.00139621  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4072: real time      0.4083
    SETDIJ:  cpu time      0.7916: real time      0.7933
    TRIAL :  cpu time     40.1865: real time     40.3374
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0757: real time      0.0760
    --------------------------------------------
      LOOP:  cpu time     41.4625: real time     41.6165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1200239E-03  (-0.2310922E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009376 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.44140674
  -Hartree energ DENC   =      -529.55779409
  -exchange      EXHF   =        26.71077169
  -V(xc)+E(xc)   XCENC  =       -66.83388115
  PAW double counting   =     82181.05447977   -82100.30062281
  entropy T*S    EENTRO =         0.00062837
  eigenvalues    EBANDS =       -34.40596944
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98155451 eV

  energy without entropy =      -10.98218288  energy(sigma->0) =      -10.98176397
  exchange ACFDT corr.  =        -0.00139225  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4059: real time      0.4070
    SETDIJ:  cpu time      0.7917: real time      0.7931
    TRIAL :  cpu time     40.0746: real time     40.2253
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0755
    --------------------------------------------
      LOOP:  cpu time     41.3487: real time     41.5024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7475252E-05  (-0.3524074E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009373 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.44140674
  -Hartree energ DENC   =      -529.72256027
  -exchange      EXHF   =        26.71160624
  -V(xc)+E(xc)   XCENC  =       -66.83357559
  PAW double counting   =     82181.27976823   -82100.52593115
  entropy T*S    EENTRO =         0.00062989
  eigenvalues    EBANDS =       -34.24232276
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98154704 eV

  energy without entropy =      -10.98217692  energy(sigma->0) =      -10.98175700
  exchange ACFDT corr.  =        -0.00138853  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4070: real time      0.4082
    SETDIJ:  cpu time      0.7917: real time      0.7932
    TRIAL :  cpu time     40.1868: real time     40.3356
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0754
    --------------------------------------------
      LOOP:  cpu time     41.4620: real time     41.6138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1520315E-04  (-0.1845902E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009349 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.44140674
  -Hartree energ DENC   =      -529.73099106
  -exchange      EXHF   =        26.71171231
  -V(xc)+E(xc)   XCENC  =       -66.83351958
  PAW double counting   =     82182.58970244   -82101.83588023
  entropy T*S    EENTRO =         0.00062845
  eigenvalues    EBANDS =       -34.23405590
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98156224 eV

  energy without entropy =      -10.98219068  energy(sigma->0) =      -10.98177172
  exchange ACFDT corr.  =        -0.00138735  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4101
    SETDIJ:  cpu time      0.7915: real time      0.7930
    TRIAL :  cpu time     40.1200: real time     40.2689
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0755: real time      0.0758
    --------------------------------------------
      LOOP:  cpu time     41.3974: real time     41.5492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8758102E-05  (-0.1082155E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009326 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.44140674
  -Hartree energ DENC   =      -529.65433694
  -exchange      EXHF   =        26.71138480
  -V(xc)+E(xc)   XCENC  =       -66.83361472
  PAW double counting   =     82184.52740540   -82103.77357586
  entropy T*S    EENTRO =         0.00062759
  eigenvalues    EBANDS =       -34.31030201
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98157100 eV

  energy without entropy =      -10.98219858  energy(sigma->0) =      -10.98178019
  exchange ACFDT corr.  =        -0.00138795  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4100
    SETDIJ:  cpu time      0.7927: real time      0.7941
    TRIAL :  cpu time     40.1163: real time     40.2648
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     39.8843: real time     40.0333
    CHARGE:  cpu time      0.0756: real time      0.0760
    --------------------------------------------
      LOOP:  cpu time     81.2793: real time     81.5797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2435993E-05  (-0.3161412E-06)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009313 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.44140674
  -Hartree energ DENC   =      -529.60062677
  -exchange      EXHF   =        26.71117827
  -V(xc)+E(xc)   XCENC  =       -66.83368358
  PAW double counting   =     82186.47219062   -82105.71835497
  entropy T*S    EENTRO =         0.00062842
  eigenvalues    EBANDS =       -34.36371372
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98157343 eV

  energy without entropy =      -10.98220185  energy(sigma->0) =      -10.98178291
  exchange ACFDT corr.  =        -0.00138830  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0021


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2938       2 -70.2973       3 -70.2982       4 -70.2962
 
 
 
 E-fermi :   2.6375     XC(G=0):  -4.7491     alpha+bet : -8.1680

 Fermi energy:         2.6374802892

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4138      1.00000
      2      -9.9503      1.00000
      3      -7.9679      1.00000
      4      -5.0079      1.00000
      5      -1.7665      1.00000
      6       2.4713      0.99648
      7       4.5488     -0.00000
      8       6.5763     -0.00000
      9       6.7469     -0.00000
     10      10.7485      0.00000
     11      11.0146      0.00000
     12      15.4729      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9466      1.00000
      2      -9.4817      1.00000
      3      -7.4994      1.00000
      4      -4.5335      1.00000
      5      -1.3067      1.00000
      6       2.8887     -0.03527
      7       4.9375     -0.00000
      8       6.9534     -0.00000
      9       7.1146     -0.00000
     10      10.6251      0.00000
     11      11.1531      0.00000
     12      11.3658      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9466      1.00000
      2      -9.4817      1.00000
      3      -7.4994      1.00000
      4      -4.5335      1.00000
      5      -1.3067      1.00000
      6       2.8887     -0.03527
      7       4.9375     -0.00000
      8       6.9534     -0.00000
      9       7.1146     -0.00000
     10      10.6251      0.00000
     11      11.1531      0.00000
     12      11.3658      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9466      1.00000
      2      -9.4817      1.00000
      3      -7.4994      1.00000
      4      -4.5335      1.00000
      5      -1.3067      1.00000
      6       2.8887     -0.03527
      7       4.9375     -0.00000
      8       6.9534     -0.00000
      9       7.1146     -0.00000
     10      10.6251      0.00000
     11      11.1531      0.00000
     12      11.3658      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5433      1.00000
      2      -8.0734      1.00000
      3      -6.0912      1.00000
      4      -3.1123      1.00000
      5       0.0658      1.00000
      6       3.9865     -0.00000
      7       5.4032     -0.00000
      8       6.2344     -0.00000
      9       6.8108     -0.00000
     10       8.1098      0.00000
     11       8.2606      0.00000
     12       8.6669      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5433      1.00000
      2      -8.0734      1.00000
      3      -6.0912      1.00000
      4      -3.1123      1.00000
      5       0.0658      1.00000
      6       3.9865     -0.00000
      7       5.4032     -0.00000
      8       6.2344     -0.00000
      9       6.8108     -0.00000
     10       8.1098      0.00000
     11       8.2606      0.00000
     12       8.6669      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5433      1.00000
      2      -8.0734      1.00000
      3      -6.0912      1.00000
      4      -3.1123      1.00000
      5       0.0658      1.00000
      6       3.9865     -0.00000
      7       5.4032     -0.00000
      8       6.2344     -0.00000
      9       6.8108     -0.00000
     10       8.1098      0.00000
     11       8.2606      0.00000
     12       8.6669      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1958      1.00000
      2      -5.7174      1.00000
      3      -3.7431      1.00000
      4      -0.8567      1.00000
      5       0.3618      1.00000
      6       1.8601      1.00000
      7       2.6246      0.54712
      8       3.8391     -0.00000
      9       6.1683     -0.00000
     10       6.6890     -0.00000
     11       8.0825     -0.00000
     12       9.2314      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1958      1.00000
      2      -5.7174      1.00000
      3      -3.7431      1.00000
      4      -0.8567      1.00000
      5       0.3618      1.00000
      6       1.8601      1.00000
      7       2.6246      0.54713
      8       3.8391     -0.00000
      9       6.1683     -0.00000
     10       6.6890     -0.00000
     11       8.0825     -0.00000
     12       9.2314      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1958      1.00000
      2      -5.7174      1.00000
      3      -3.7431      1.00000
      4      -0.8567      1.00000
      5       0.3618      1.00000
      6       1.8601      1.00000
      7       2.6246      0.54712
      8       3.8391     -0.00000
      9       6.1683     -0.00000
     10       6.6890     -0.00000
     11       8.0825     -0.00000
     12       9.2314      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9144      1.00000
      2      -3.8672      1.00000
      3      -2.4932      1.00000
      4      -2.3985      1.00000
      5      -0.7794      1.00000
      6       0.0562      1.00000
      7       2.4715      0.99603
      8       2.9342     -0.02778
      9       5.3184     -0.00000
     10       5.8191     -0.00000
     11       8.6699      0.00000
     12       9.1583      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9144      1.00000
      2      -3.8672      1.00000
      3      -2.4932      1.00000
      4      -2.3985      1.00000
      5      -0.7794      1.00000
      6       0.0562      1.00000
      7       2.4715      0.99603
      8       2.9342     -0.02778
      9       5.3184     -0.00000
     10       5.8191     -0.00000
     11       8.6699      0.00000
     12       9.1583      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9144      1.00000
      2      -3.8672      1.00000
      3      -2.4932      1.00000
      4      -2.3985      1.00000
      5      -0.7794      1.00000
      6       0.0562      1.00000
      7       2.4715      0.99603
      8       2.9342     -0.02778
      9       5.3184     -0.00000
     10       5.8191     -0.00000
     11       8.6699      0.00000
     12       9.1584      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0115      1.00000
      2      -8.5433      1.00000
      3      -6.5610      1.00000
      4      -3.5853      1.00000
      5      -0.3877      1.00000
      6       3.6836     -0.00000
      7       5.6850     -0.00000
      8       7.5679     -0.00000
      9       7.6210     -0.00000
     10       8.6098      0.00000
     11       8.6595      0.00000
     12       9.5586      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0115      1.00000
      2      -8.5433      1.00000
      3      -6.5610      1.00000
      4      -3.5853      1.00000
      5      -0.3877      1.00000
      6       3.6836     -0.00000
      7       5.6850     -0.00000
      8       7.5679     -0.00000
      9       7.6210     -0.00000
     10       8.6098      0.00000
     11       8.6595      0.00000
     12       9.5586      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0115      1.00000
      2      -8.5433      1.00000
      3      -6.5610      1.00000
      4      -3.5853      1.00000
      5      -0.3877      1.00000
      6       3.6836     -0.00000
      7       5.6850     -0.00000
      8       7.5679     -0.00000
      9       7.6210     -0.00000
     10       8.6098      0.00000
     11       8.6595      0.00000
     12       9.5586      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1379      1.00000
      2      -6.6609      1.00000
      3      -4.6806      1.00000
      4      -1.7064      1.00000
      5       1.3623      1.00000
      6       3.1568     -0.00065
      7       4.5656     -0.00000
      8       5.4122     -0.00000
      9       6.3403     -0.00000
     10       6.6639     -0.00000
     11       7.4219     -0.00000
     12       8.0211     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1379      1.00000
      2      -6.6609      1.00000
      3      -4.6806      1.00000
      4      -1.7064      1.00000
      5       1.3623      1.00000
      6       3.1568     -0.00065
      7       4.5656     -0.00000
      8       5.4122     -0.00000
      9       6.3403     -0.00000
     10       6.6639     -0.00000
     11       7.4219     -0.00000
     12       8.0211     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1379      1.00000
      2      -6.6609      1.00000
      3      -4.6806      1.00000
      4      -1.7064      1.00000
      5       1.3623      1.00000
      6       3.1568     -0.00065
      7       4.5656     -0.00000
      8       5.4122     -0.00000
      9       6.3403     -0.00000
     10       6.6639     -0.00000
     11       7.4219     -0.00000
     12       8.0211     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1379      1.00000
      2      -6.6609      1.00000
      3      -4.6806      1.00000
      4      -1.7064      1.00000
      5       1.3623      1.00000
      6       3.1568     -0.00065
      7       4.5656     -0.00000
      8       5.4122     -0.00000
      9       6.3403     -0.00000
     10       6.6639     -0.00000
     11       7.4219     -0.00000
     12       8.0211     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1379      1.00000
      2      -6.6609      1.00000
      3      -4.6806      1.00000
      4      -1.7064      1.00000
      5       1.3623      1.00000
      6       3.1568     -0.00065
      7       4.5656     -0.00000
      8       5.4122     -0.00000
      9       6.3403     -0.00000
     10       6.6639     -0.00000
     11       7.4219     -0.00000
     12       8.0211     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1379      1.00000
      2      -6.6609      1.00000
      3      -4.6806      1.00000
      4      -1.7064      1.00000
      5       1.3623      1.00000
      6       3.1568     -0.00065
      7       4.5656     -0.00000
      8       5.4122     -0.00000
      9       6.3403     -0.00000
     10       6.6639     -0.00000
     11       7.4219     -0.00000
     12       8.0211     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3136      1.00000
      2      -3.8307      1.00000
      3      -1.9088      1.00000
      4      -1.5644      1.00000
      5      -0.1368      1.00000
      6       1.2885      1.00000
      7       2.1108      1.00066
      8       4.1779     -0.00000
      9       4.7727     -0.00000
     10       5.8361     -0.00000
     11       7.0876     -0.00000
     12       7.8072     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3136      1.00000
      2      -3.8307      1.00000
      3      -1.9088      1.00000
      4      -1.5644      1.00000
      5      -0.1368      1.00000
      6       1.2885      1.00000
      7       2.1108      1.00066
      8       4.1779     -0.00000
      9       4.7727     -0.00000
     10       5.8361     -0.00000
     11       7.0876     -0.00000
     12       7.8072     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3136      1.00000
      2      -3.8307      1.00000
      3      -1.9088      1.00000
      4      -1.5644      1.00000
      5      -0.1368      1.00000
      6       1.2885      1.00000
      7       2.1108      1.00066
      8       4.1779     -0.00000
      9       4.7727     -0.00000
     10       5.8361     -0.00000
     11       7.0876     -0.00000
     12       7.8072     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3136      1.00000
      2      -3.8307      1.00000
      3      -1.9088      1.00000
      4      -1.5644      1.00000
      5      -0.1368      1.00000
      6       1.2885      1.00000
      7       2.1108      1.00066
      8       4.1779     -0.00000
      9       4.7727     -0.00000
     10       5.8361     -0.00000
     11       7.0876     -0.00000
     12       7.8072     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3136      1.00000
      2      -3.8307      1.00000
      3      -1.9088      1.00000
      4      -1.5644      1.00000
      5      -0.1368      1.00000
      6       1.2885      1.00000
      7       2.1108      1.00066
      8       4.1779     -0.00000
      9       4.7727     -0.00000
     10       5.8361     -0.00000
     11       7.0876     -0.00000
     12       7.8072     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3136      1.00000
      2      -3.8307      1.00000
      3      -1.9088      1.00000
      4      -1.5644      1.00000
      5      -0.1368      1.00000
      6       1.2885      1.00000
      7       2.1108      1.00066
      8       4.1779     -0.00000
      9       4.7727     -0.00000
     10       5.8361     -0.00000
     11       7.0876     -0.00000
     12       7.8072     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7907      1.00000
      2      -4.3006      1.00000
      3      -2.3427      1.00000
      4       0.4305      1.00000
      5       1.5139      1.00000
      6       1.8315      1.00000
      7       3.0902     -0.00302
      8       3.3534     -0.00000
      9       4.0927     -0.00000
     10       4.8231     -0.00000
     11       5.6569     -0.00000
     12       7.4642     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7907      1.00000
      2      -4.3006      1.00000
      3      -2.3427      1.00000
      4       0.4305      1.00000
      5       1.5139      1.00000
      6       1.8315      1.00000
      7       3.0902     -0.00302
      8       3.3534     -0.00000
      9       4.0927     -0.00000
     10       4.8231     -0.00000
     11       5.6569     -0.00000
     12       7.4642     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7907      1.00000
      2      -4.3006      1.00000
      3      -2.3427      1.00000
      4       0.4305      1.00000
      5       1.5139      1.00000
      6       1.8315      1.00000
      7       3.0902     -0.00302
      8       3.3534     -0.00000
      9       4.0927     -0.00000
     10       4.8231     -0.00000
     11       5.6569     -0.00000
     12       7.4642     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5342      1.00000
      2      -2.4752      1.00000
      3      -1.0795      1.00000
      4      -1.0254      1.00000
      5       0.5315      1.00000
      6       1.1380      1.00000
      7       1.4029      1.00000
      8       2.4595      1.00762
      9       4.2347     -0.00000
     10       4.3480     -0.00000
     11       5.0805     -0.00000
     12       6.6804     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5342      1.00000
      2      -2.4752      1.00000
      3      -1.0795      1.00000
      4      -1.0254      1.00000
      5       0.5315      1.00000
      6       1.1380      1.00000
      7       1.4029      1.00000
      8       2.4595      1.00762
      9       4.2347     -0.00000
     10       4.3480     -0.00000
     11       5.0805     -0.00000
     12       6.6804     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5342      1.00000
      2      -2.4752      1.00000
      3      -1.0795      1.00000
      4      -1.0254      1.00000
      5       0.5315      1.00000
      6       1.1380      1.00000
      7       1.4029      1.00000
      8       2.4595      1.00762
      9       4.2347     -0.00000
     10       4.3480     -0.00000
     11       5.0805     -0.00000
     12       6.6804     -0.00000
 Fermi energy:         2.6374802892

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4138      1.00000
      2      -9.9503      1.00000
      3      -7.9679      1.00000
      4      -5.0079      1.00000
      5      -1.7665      1.00000
      6       2.4713      0.99648
      7       4.5488     -0.00000
      8       6.5763     -0.00000
      9       6.7469     -0.00000
     10      10.7485      0.00000
     11      11.0146      0.00000
     12      15.5036      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9466      1.00000
      2      -9.4817      1.00000
      3      -7.4994      1.00000
      4      -4.5335      1.00000
      5      -1.3067      1.00000
      6       2.8887     -0.03527
      7       4.9375     -0.00000
      8       6.9534     -0.00000
      9       7.1146     -0.00000
     10      10.6251      0.00000
     11      11.1531      0.00000
     12      11.3658      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9466      1.00000
      2      -9.4817      1.00000
      3      -7.4994      1.00000
      4      -4.5335      1.00000
      5      -1.3067      1.00000
      6       2.8887     -0.03527
      7       4.9375     -0.00000
      8       6.9534     -0.00000
      9       7.1146     -0.00000
     10      10.6251      0.00000
     11      11.1531      0.00000
     12      11.3658      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9466      1.00000
      2      -9.4817      1.00000
      3      -7.4994      1.00000
      4      -4.5335      1.00000
      5      -1.3067      1.00000
      6       2.8887     -0.03527
      7       4.9375     -0.00000
      8       6.9534     -0.00000
      9       7.1146     -0.00000
     10      10.6251      0.00000
     11      11.1531      0.00000
     12      11.3658      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5433      1.00000
      2      -8.0734      1.00000
      3      -6.0912      1.00000
      4      -3.1123      1.00000
      5       0.0658      1.00000
      6       3.9865     -0.00000
      7       5.4032     -0.00000
      8       6.2344     -0.00000
      9       6.8108     -0.00000
     10       8.1098      0.00000
     11       8.2606      0.00000
     12       8.6669      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5433      1.00000
      2      -8.0734      1.00000
      3      -6.0912      1.00000
      4      -3.1123      1.00000
      5       0.0658      1.00000
      6       3.9865     -0.00000
      7       5.4032     -0.00000
      8       6.2344     -0.00000
      9       6.8108     -0.00000
     10       8.1098      0.00000
     11       8.2606      0.00000
     12       8.6669      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5433      1.00000
      2      -8.0734      1.00000
      3      -6.0912      1.00000
      4      -3.1123      1.00000
      5       0.0658      1.00000
      6       3.9865     -0.00000
      7       5.4032     -0.00000
      8       6.2344     -0.00000
      9       6.8108     -0.00000
     10       8.1098      0.00000
     11       8.2606      0.00000
     12       8.6669      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1958      1.00000
      2      -5.7174      1.00000
      3      -3.7431      1.00000
      4      -0.8567      1.00000
      5       0.3618      1.00000
      6       1.8601      1.00000
      7       2.6246      0.54712
      8       3.8391     -0.00000
      9       6.1683     -0.00000
     10       6.6890     -0.00000
     11       8.0825     -0.00000
     12       9.2314      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1958      1.00000
      2      -5.7174      1.00000
      3      -3.7431      1.00000
      4      -0.8567      1.00000
      5       0.3618      1.00000
      6       1.8601      1.00000
      7       2.6246      0.54713
      8       3.8391     -0.00000
      9       6.1683     -0.00000
     10       6.6890     -0.00000
     11       8.0825     -0.00000
     12       9.2314      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1958      1.00000
      2      -5.7174      1.00000
      3      -3.7431      1.00000
      4      -0.8567      1.00000
      5       0.3618      1.00000
      6       1.8601      1.00000
      7       2.6246      0.54712
      8       3.8391     -0.00000
      9       6.1683     -0.00000
     10       6.6890     -0.00000
     11       8.0825     -0.00000
     12       9.2314      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9144      1.00000
      2      -3.8672      1.00000
      3      -2.4932      1.00000
      4      -2.3985      1.00000
      5      -0.7794      1.00000
      6       0.0562      1.00000
      7       2.4715      0.99603
      8       2.9342     -0.02778
      9       5.3184     -0.00000
     10       5.8191     -0.00000
     11       8.6699      0.00000
     12       9.1583      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9144      1.00000
      2      -3.8672      1.00000
      3      -2.4932      1.00000
      4      -2.3985      1.00000
      5      -0.7794      1.00000
      6       0.0562      1.00000
      7       2.4715      0.99603
      8       2.9342     -0.02778
      9       5.3184     -0.00000
     10       5.8191     -0.00000
     11       8.6699      0.00000
     12       9.1583      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9144      1.00000
      2      -3.8672      1.00000
      3      -2.4932      1.00000
      4      -2.3985      1.00000
      5      -0.7794      1.00000
      6       0.0562      1.00000
      7       2.4715      0.99603
      8       2.9342     -0.02778
      9       5.3184     -0.00000
     10       5.8191     -0.00000
     11       8.6699      0.00000
     12       9.1583      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0115      1.00000
      2      -8.5433      1.00000
      3      -6.5610      1.00000
      4      -3.5853      1.00000
      5      -0.3877      1.00000
      6       3.6836     -0.00000
      7       5.6850     -0.00000
      8       7.5679     -0.00000
      9       7.6210     -0.00000
     10       8.6098      0.00000
     11       8.6595      0.00000
     12       9.5586      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0115      1.00000
      2      -8.5433      1.00000
      3      -6.5610      1.00000
      4      -3.5853      1.00000
      5      -0.3877      1.00000
      6       3.6836     -0.00000
      7       5.6850     -0.00000
      8       7.5679     -0.00000
      9       7.6210     -0.00000
     10       8.6098      0.00000
     11       8.6595      0.00000
     12       9.5586      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0115      1.00000
      2      -8.5433      1.00000
      3      -6.5610      1.00000
      4      -3.5853      1.00000
      5      -0.3877      1.00000
      6       3.6836     -0.00000
      7       5.6850     -0.00000
      8       7.5679     -0.00000
      9       7.6210     -0.00000
     10       8.6098      0.00000
     11       8.6595      0.00000
     12       9.5586      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1379      1.00000
      2      -6.6609      1.00000
      3      -4.6806      1.00000
      4      -1.7064      1.00000
      5       1.3623      1.00000
      6       3.1568     -0.00065
      7       4.5656     -0.00000
      8       5.4122     -0.00000
      9       6.3403     -0.00000
     10       6.6639     -0.00000
     11       7.4219     -0.00000
     12       8.0211     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1379      1.00000
      2      -6.6609      1.00000
      3      -4.6806      1.00000
      4      -1.7064      1.00000
      5       1.3623      1.00000
      6       3.1568     -0.00065
      7       4.5656     -0.00000
      8       5.4122     -0.00000
      9       6.3403     -0.00000
     10       6.6639     -0.00000
     11       7.4219     -0.00000
     12       8.0211     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1379      1.00000
      2      -6.6609      1.00000
      3      -4.6806      1.00000
      4      -1.7064      1.00000
      5       1.3623      1.00000
      6       3.1568     -0.00065
      7       4.5656     -0.00000
      8       5.4122     -0.00000
      9       6.3403     -0.00000
     10       6.6639     -0.00000
     11       7.4219     -0.00000
     12       8.0211     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1379      1.00000
      2      -6.6609      1.00000
      3      -4.6806      1.00000
      4      -1.7064      1.00000
      5       1.3623      1.00000
      6       3.1568     -0.00065
      7       4.5656     -0.00000
      8       5.4122     -0.00000
      9       6.3403     -0.00000
     10       6.6639     -0.00000
     11       7.4219     -0.00000
     12       8.0211     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1379      1.00000
      2      -6.6609      1.00000
      3      -4.6806      1.00000
      4      -1.7064      1.00000
      5       1.3623      1.00000
      6       3.1568     -0.00065
      7       4.5656     -0.00000
      8       5.4122     -0.00000
      9       6.3403     -0.00000
     10       6.6639     -0.00000
     11       7.4219     -0.00000
     12       8.0211     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1379      1.00000
      2      -6.6609      1.00000
      3      -4.6806      1.00000
      4      -1.7064      1.00000
      5       1.3623      1.00000
      6       3.1568     -0.00065
      7       4.5656     -0.00000
      8       5.4122     -0.00000
      9       6.3403     -0.00000
     10       6.6639     -0.00000
     11       7.4219     -0.00000
     12       8.0211     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3136      1.00000
      2      -3.8307      1.00000
      3      -1.9088      1.00000
      4      -1.5644      1.00000
      5      -0.1368      1.00000
      6       1.2885      1.00000
      7       2.1108      1.00066
      8       4.1779     -0.00000
      9       4.7727     -0.00000
     10       5.8361     -0.00000
     11       7.0876     -0.00000
     12       7.8072     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3136      1.00000
      2      -3.8307      1.00000
      3      -1.9088      1.00000
      4      -1.5644      1.00000
      5      -0.1368      1.00000
      6       1.2885      1.00000
      7       2.1108      1.00066
      8       4.1779     -0.00000
      9       4.7727     -0.00000
     10       5.8361     -0.00000
     11       7.0876     -0.00000
     12       7.8072     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3136      1.00000
      2      -3.8307      1.00000
      3      -1.9088      1.00000
      4      -1.5644      1.00000
      5      -0.1368      1.00000
      6       1.2885      1.00000
      7       2.1108      1.00066
      8       4.1779     -0.00000
      9       4.7727     -0.00000
     10       5.8361     -0.00000
     11       7.0876     -0.00000
     12       7.8072     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3136      1.00000
      2      -3.8307      1.00000
      3      -1.9088      1.00000
      4      -1.5644      1.00000
      5      -0.1368      1.00000
      6       1.2885      1.00000
      7       2.1108      1.00066
      8       4.1779     -0.00000
      9       4.7727     -0.00000
     10       5.8361     -0.00000
     11       7.0876     -0.00000
     12       7.8072     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3136      1.00000
      2      -3.8307      1.00000
      3      -1.9088      1.00000
      4      -1.5644      1.00000
      5      -0.1368      1.00000
      6       1.2885      1.00000
      7       2.1108      1.00066
      8       4.1779     -0.00000
      9       4.7727     -0.00000
     10       5.8361     -0.00000
     11       7.0876     -0.00000
     12       7.8072     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3136      1.00000
      2      -3.8307      1.00000
      3      -1.9088      1.00000
      4      -1.5644      1.00000
      5      -0.1368      1.00000
      6       1.2885      1.00000
      7       2.1108      1.00066
      8       4.1779     -0.00000
      9       4.7727     -0.00000
     10       5.8361     -0.00000
     11       7.0876     -0.00000
     12       7.8072     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7907      1.00000
      2      -4.3006      1.00000
      3      -2.3427      1.00000
      4       0.4305      1.00000
      5       1.5139      1.00000
      6       1.8315      1.00000
      7       3.0902     -0.00302
      8       3.3534     -0.00000
      9       4.0927     -0.00000
     10       4.8231     -0.00000
     11       5.6569     -0.00000
     12       7.4642     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7907      1.00000
      2      -4.3006      1.00000
      3      -2.3427      1.00000
      4       0.4305      1.00000
      5       1.5139      1.00000
      6       1.8315      1.00000
      7       3.0902     -0.00302
      8       3.3534     -0.00000
      9       4.0927     -0.00000
     10       4.8231     -0.00000
     11       5.6569     -0.00000
     12       7.4642     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7907      1.00000
      2      -4.3006      1.00000
      3      -2.3427      1.00000
      4       0.4305      1.00000
      5       1.5139      1.00000
      6       1.8315      1.00000
      7       3.0902     -0.00302
      8       3.3534     -0.00000
      9       4.0927     -0.00000
     10       4.8231     -0.00000
     11       5.6569     -0.00000
     12       7.4642     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5342      1.00000
      2      -2.4752      1.00000
      3      -1.0795      1.00000
      4      -1.0254      1.00000
      5       0.5315      1.00000
      6       1.1380      1.00000
      7       1.4029      1.00000
      8       2.4595      1.00762
      9       4.2347     -0.00000
     10       4.3480     -0.00000
     11       5.0805     -0.00000
     12       6.6804     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5342      1.00000
      2      -2.4752      1.00000
      3      -1.0795      1.00000
      4      -1.0254      1.00000
      5       0.5315      1.00000
      6       1.1380      1.00000
      7       1.4029      1.00000
      8       2.4595      1.00762
      9       4.2347     -0.00000
     10       4.3480     -0.00000
     11       5.0805     -0.00000
     12       6.6804     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5342      1.00000
      2      -2.4752      1.00000
      3      -1.0795      1.00000
      4      -1.0254      1.00000
      5       0.5315      1.00000
      6       1.1380      1.00000
      7       1.4029      1.00000
      8       2.4595      1.00762
      9       4.2347     -0.00000
     10       4.3480     -0.00000
     11       5.0805     -0.00000
     12       6.6804     -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
  8.081  13.796  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.796  23.545  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.081  13.796  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.796  23.545  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
118.041 -63.035  -0.000  -0.431  -0.000   0.000   0.030   0.000
-63.035  33.662   0.000   0.220   0.000  -0.000  -0.014  -0.000
 -0.000   0.000   2.114   0.000  -0.000  -0.328  -0.000   0.000
 -0.431   0.220   0.000   1.640   0.000  -0.000  -0.253  -0.000
 -0.000   0.000  -0.000   0.000   2.114   0.000  -0.000  -0.328
  0.000  -0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
  0.030  -0.014  -0.000  -0.253  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.2525: real time     29.3601
    FORNL :  cpu time      0.1792: real time      0.1805
    FORCOR:  cpu time      1.1947: real time      1.1972
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.645E-07 -.493E-07 0.158E+03   0.509E-13 0.257E-13 -.157E+03   0.865E-07 0.621E-07 -.859E+00
   0.503E-08 0.942E-08 0.551E+02   -.168E-12 -.960E-13 -.544E+02   -.149E-07 -.150E-07 -.775E+00
   -.185E-06 -.109E-06 -.551E+02   0.165E-12 0.922E-13 0.544E+02   0.199E-06 0.116E-06 0.774E+00
   0.112E-06 0.681E-07 -.158E+03   -.441E-13 -.226E-13 0.157E+03   -.105E-06 -.643E-07 0.859E+00
 -----------------------------------------------------------------------------------------------
   0.368E-06 0.208E-06 -.157E-01   0.416E-14 -.674E-15 0.000E+00   0.166E-06 0.991E-07 -.759E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000000     -0.001826
      1.42873      0.82488      2.33618        -0.000001     -0.000000     -0.008671
      2.85746      1.64976      4.57009         0.000001      0.000001      0.000838
      0.00000      0.00000      6.90604         0.000001      0.000000      0.009660
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000     -0.016527


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98157343 eV

  energy  without entropy=      -10.98220185  energy(sigma->0) =      -10.98178291
 
 d Force =-0.1598795E-05[ 0.487E-05,-0.807E-05]  d Energy = 0.4664225E-05-0.626E-05
 d Force = 0.1040539E+00[ 0.104E+00, 0.104E+00]  d Ewald  = 0.1040539E+00-0.254E-10


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


    POTLOK:  cpu time      1.1957: real time      1.1983


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.816E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3309
 eigenvalue spectrum of G is  0.3309


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


    WAVPRE:  cpu time      0.0035: real time      0.0264
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0169: real time      0.0169
    POTLOK:  cpu time      1.1989: real time      1.2015
    EDDIAG:  cpu time     39.9095: real time     40.0623
    CHARGE:  cpu time      0.0744: real time      0.0748
 writing wavefunctions
     LOOP+:  cpu time    361.7115: real time    363.4047


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


    POTLOK:  cpu time      0.4067: real time      0.4080
    SETDIJ:  cpu time      0.7910: real time      0.7925
    TRIAL :  cpu time     40.2133: real time     40.3635
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0754
    --------------------------------------------
      LOOP:  cpu time     41.4886: real time     41.7590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2855203E-03  (-0.7344429E-03)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009261 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.48441058
  -Hartree energ DENC   =      -529.88184229
  -exchange      EXHF   =        26.71267123
  -V(xc)+E(xc)   XCENC  =       -66.83308956
  PAW double counting   =     82189.75004833   -82108.99624724
  entropy T*S    EENTRO =         0.00063318
  eigenvalues    EBANDS =       -34.12730923
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98128548 eV

  energy without entropy =      -10.98191866  energy(sigma->0) =      -10.98149654
  exchange ACFDT corr.  =        -0.00138206  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4093: real time      0.4104
    SETDIJ:  cpu time      0.7945: real time      0.7961
    TRIAL :  cpu time     40.0100: real time     40.1585
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0755
    --------------------------------------------
      LOOP:  cpu time     41.2904: real time     41.4420

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2433153E-03  ( 0.1962221E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009238 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.48441058
  -Hartree energ DENC   =      -529.73298106
  -exchange      EXHF   =        26.71192470
  -V(xc)+E(xc)   XCENC  =       -66.83335586
  PAW double counting   =     82190.78798133   -82110.03414326
  entropy T*S    EENTRO =         0.00062822
  eigenvalues    EBANDS =       -34.27543155
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98152879 eV

  energy without entropy =      -10.98215701  energy(sigma->0) =      -10.98173820
  exchange ACFDT corr.  =        -0.00138539  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4085: real time      0.4096
    SETDIJ:  cpu time      0.7911: real time      0.7925
    TRIAL :  cpu time     40.0955: real time     40.2458
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     41.3713: real time     41.5247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4016053E-04  (-0.1955562E-03)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009235 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.48441058
  -Hartree energ DENC   =      -529.62562972
  -exchange      EXHF   =        26.71136262
  -V(xc)+E(xc)   XCENC  =       -66.83356466
  PAW double counting   =     82191.68783422   -82110.93397847
  entropy T*S    EENTRO =         0.00062701
  eigenvalues    EBANDS =       -34.38198459
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98148863 eV

  energy without entropy =      -10.98211564  energy(sigma->0) =      -10.98169763
  exchange ACFDT corr.  =        -0.00138812  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7925: real time      0.7940
    TRIAL :  cpu time     40.0534: real time     40.2037
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0755
    --------------------------------------------
      LOOP:  cpu time     41.3317: real time     41.4850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7660142E-04  ( 0.2563026E-05)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009244 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.48441058
  -Hartree energ DENC   =      -529.61968061
  -exchange      EXHF   =        26.71127091
  -V(xc)+E(xc)   XCENC  =       -66.83361232
  PAW double counting   =     82192.10377777   -82111.34993126
  entropy T*S    EENTRO =         0.00062794
  eigenvalues    EBANDS =       -34.38786047
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98156523 eV

  energy without entropy =      -10.98219317  energy(sigma->0) =      -10.98177455
  exchange ACFDT corr.  =        -0.00138887  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4101: real time      0.4112
    SETDIJ:  cpu time      0.7917: real time      0.7932
    TRIAL :  cpu time     40.0589: real time     40.2077
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0756
    --------------------------------------------
      LOOP:  cpu time     41.3375: real time     41.4892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1402454E-04  (-0.5239263E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009256 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.48441058
  -Hartree energ DENC   =      -529.66559576
  -exchange      EXHF   =        26.71144123
  -V(xc)+E(xc)   XCENC  =       -66.83356772
  PAW double counting   =     82192.14265026   -82111.38881099
  entropy T*S    EENTRO =         0.00062872
  eigenvalues    EBANDS =       -34.34213989
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98155121 eV

  energy without entropy =      -10.98217993  energy(sigma->0) =      -10.98176078
  exchange ACFDT corr.  =        -0.00138848  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4068: real time      0.4080
    SETDIJ:  cpu time      0.7921: real time      0.7935
    TRIAL :  cpu time     40.1867: real time     40.3356
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0755
    --------------------------------------------
      LOOP:  cpu time     41.4622: real time     41.6140

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2362396E-04  ( 0.1055996E-05)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009264 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.48441058
  -Hartree energ DENC   =      -529.70015878
  -exchange      EXHF   =        26.71160987
  -V(xc)+E(xc)   XCENC  =       -66.83351812
  PAW double counting   =     82192.00250705   -82111.24867715
  entropy T*S    EENTRO =         0.00062853
  eigenvalues    EBANDS =       -34.30781017
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98157483 eV

  energy without entropy =      -10.98220336  energy(sigma->0) =      -10.98178434
  exchange ACFDT corr.  =        -0.00138808  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4090: real time      0.4102
    SETDIJ:  cpu time      0.7918: real time      0.7933
    TRIAL :  cpu time     40.0923: real time     40.2425
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0754
    --------------------------------------------
      LOOP:  cpu time     41.3696: real time     41.5228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6101539E-05  (-0.1345419E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009266 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.48441058
  -Hartree energ DENC   =      -529.70225722
  -exchange      EXHF   =        26.71165576
  -V(xc)+E(xc)   XCENC  =       -66.83350678
  PAW double counting   =     82191.95046951   -82111.19664601
  entropy T*S    EENTRO =         0.00062774
  eigenvalues    EBANDS =       -34.30575624
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98156873 eV

  energy without entropy =      -10.98219647  energy(sigma->0) =      -10.98177798
  exchange ACFDT corr.  =        -0.00138817  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4088: real time      0.4099
    SETDIJ:  cpu time      0.7933: real time      0.7948
    TRIAL :  cpu time     40.1817: real time     40.3316
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     39.8565: real time     40.0126
    CHARGE:  cpu time      0.0746: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     81.3164: real time     81.6255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7345614E-05  (-0.9058435E-06)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009266 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.48441058
  -Hartree energ DENC   =      -529.68597165
  -exchange      EXHF   =        26.71156540
  -V(xc)+E(xc)   XCENC  =       -66.83352410
  PAW double counting   =     82192.10409659   -82111.35027318
  entropy T*S    EENTRO =         0.00062712
  eigenvalues    EBANDS =       -34.32198632
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98157608 eV

  energy without entropy =      -10.98220319  energy(sigma->0) =      -10.98178512
  exchange ACFDT corr.  =        -0.00138855  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8832


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2947       2 -70.2888       3 -70.2903       4 -70.2969
 
 
 
 E-fermi :   2.6376     XC(G=0):  -4.7490     alpha+bet : -8.1680

 Fermi energy:         2.6376348243

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4077      1.00000
      2      -9.9476      1.00000
      3      -7.9657      1.00000
      4      -5.0056      1.00000
      5      -1.7644      1.00000
      6       2.4726      0.99634
      7       4.5463     -0.00000
      8       6.5741     -0.00000
      9       6.7460     -0.00000
     10      10.7479      0.00000
     11      11.0138      0.00000
     12      15.4794      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9404      1.00000
      2      -9.4789      1.00000
      3      -7.4972      1.00000
      4      -4.5313      1.00000
      5      -1.3045      1.00000
      6       2.8900     -0.03526
      7       4.9350     -0.00000
      8       6.9512     -0.00000
      9       7.1137     -0.00000
     10      10.6292      0.00000
     11      11.1529      0.00000
     12      11.3674      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9404      1.00000
      2      -9.4789      1.00000
      3      -7.4972      1.00000
      4      -4.5313      1.00000
      5      -1.3045      1.00000
      6       2.8900     -0.03526
      7       4.9350     -0.00000
      8       6.9512     -0.00000
      9       7.1137     -0.00000
     10      10.6292      0.00000
     11      11.1529      0.00000
     12      11.3674      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9404      1.00000
      2      -9.4789      1.00000
      3      -7.4972      1.00000
      4      -4.5313      1.00000
      5      -1.3045      1.00000
      6       2.8900     -0.03526
      7       4.9350     -0.00000
      8       6.9512     -0.00000
      9       7.1137     -0.00000
     10      10.6292      0.00000
     11      11.1529      0.00000
     12      11.3674      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5371      1.00000
      2      -8.0707      1.00000
      3      -6.0890      1.00000
      4      -3.1100      1.00000
      5       0.0679      1.00000
      6       3.9883     -0.00000
      7       5.4072     -0.00000
      8       6.2329     -0.00000
      9       6.8138     -0.00000
     10       8.1082      0.00000
     11       8.2605      0.00000
     12       8.6682      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5371      1.00000
      2      -8.0707      1.00000
      3      -6.0890      1.00000
      4      -3.1100      1.00000
      5       0.0679      1.00000
      6       3.9883     -0.00000
      7       5.4072     -0.00000
      8       6.2329     -0.00000
      9       6.8138     -0.00000
     10       8.1082      0.00000
     11       8.2605      0.00000
     12       8.6682      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5371      1.00000
      2      -8.0707      1.00000
      3      -6.0890      1.00000
      4      -3.1100      1.00000
      5       0.0679      1.00000
      6       3.9883     -0.00000
      7       5.4072     -0.00000
      8       6.2329     -0.00000
      9       6.8138     -0.00000
     10       8.1082      0.00000
     11       8.2605      0.00000
     12       8.6682      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1896      1.00000
      2      -5.7146      1.00000
      3      -3.7408      1.00000
      4      -0.8540      1.00000
      5       0.3675      1.00000
      6       1.8625      1.00000
      7       2.6266      0.54729
      8       3.8415     -0.00000
      9       6.1698     -0.00000
     10       6.6913     -0.00000
     11       8.0802     -0.00000
     12       9.2331      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1896      1.00000
      2      -5.7146      1.00000
      3      -3.7408      1.00000
      4      -0.8540      1.00000
      5       0.3675      1.00000
      6       1.8625      1.00000
      7       2.6266      0.54729
      8       3.8415     -0.00000
      9       6.1698     -0.00000
     10       6.6913     -0.00000
     11       8.0802     -0.00000
     12       9.2330      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1896      1.00000
      2      -5.7146      1.00000
      3      -3.7408      1.00000
      4      -0.8540      1.00000
      5       0.3675      1.00000
      6       1.8625      1.00000
      7       2.6266      0.54729
      8       3.8415     -0.00000
      9       6.1698     -0.00000
     10       6.6913     -0.00000
     11       8.0802     -0.00000
     12       9.2330      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9082      1.00000
      2      -3.8610      1.00000
      3      -2.4897      1.00000
      4      -2.3963      1.00000
      5      -0.7772      1.00000
      6       0.0582      1.00000
      7       2.4730      0.99576
      8       2.9373     -0.02780
      9       5.3201     -0.00000
     10       5.8213     -0.00000
     11       8.6712      0.00000
     12       9.1603      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9082      1.00000
      2      -3.8610      1.00000
      3      -2.4897      1.00000
      4      -2.3963      1.00000
      5      -0.7772      1.00000
      6       0.0582      1.00000
      7       2.4730      0.99576
      8       2.9373     -0.02780
      9       5.3201     -0.00000
     10       5.8213     -0.00000
     11       8.6712      0.00000
     12       9.1603      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9082      1.00000
      2      -3.8610      1.00000
      3      -2.4897      1.00000
      4      -2.3963      1.00000
      5      -0.7772      1.00000
      6       0.0582      1.00000
      7       2.4730      0.99576
      8       2.9373     -0.02780
      9       5.3201     -0.00000
     10       5.8213     -0.00000
     11       8.6712      0.00000
     12       9.1604      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0054      1.00000
      2      -8.5405      1.00000
      3      -6.5589      1.00000
      4      -3.5830      1.00000
      5      -0.3856      1.00000
      6       3.6849     -0.00000
      7       5.6827     -0.00000
      8       7.5671     -0.00000
      9       7.6215     -0.00000
     10       8.6143      0.00000
     11       8.6643      0.00000
     12       9.5608      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0054      1.00000
      2      -8.5405      1.00000
      3      -6.5589      1.00000
      4      -3.5830      1.00000
      5      -0.3856      1.00000
      6       3.6849     -0.00000
      7       5.6827     -0.00000
      8       7.5671     -0.00000
      9       7.6215     -0.00000
     10       8.6143      0.00000
     11       8.6643      0.00000
     12       9.5608      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0054      1.00000
      2      -8.5405      1.00000
      3      -6.5589      1.00000
      4      -3.5830      1.00000
      5      -0.3856      1.00000
      6       3.6849     -0.00000
      7       5.6827     -0.00000
      8       7.5671     -0.00000
      9       7.6215     -0.00000
     10       8.6143      0.00000
     11       8.6643      0.00000
     12       9.5608      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1317      1.00000
      2      -6.6581      1.00000
      3      -4.6784      1.00000
      4      -1.7041      1.00000
      5       1.3647      1.00000
      6       3.1623     -0.00067
      7       4.5680     -0.00000
      8       5.4146     -0.00000
      9       6.3427     -0.00000
     10       6.6680     -0.00000
     11       7.4204     -0.00000
     12       8.0240     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1317      1.00000
      2      -6.6581      1.00000
      3      -4.6784      1.00000
      4      -1.7041      1.00000
      5       1.3647      1.00000
      6       3.1623     -0.00067
      7       4.5680     -0.00000
      8       5.4146     -0.00000
      9       6.3427     -0.00000
     10       6.6680     -0.00000
     11       7.4204     -0.00000
     12       8.0240     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1317      1.00000
      2      -6.6581      1.00000
      3      -4.6784      1.00000
      4      -1.7041      1.00000
      5       1.3647      1.00000
      6       3.1623     -0.00067
      7       4.5680     -0.00000
      8       5.4146     -0.00000
      9       6.3427     -0.00000
     10       6.6680     -0.00000
     11       7.4204     -0.00000
     12       8.0240     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1317      1.00000
      2      -6.6581      1.00000
      3      -4.6784      1.00000
      4      -1.7041      1.00000
      5       1.3647      1.00000
      6       3.1623     -0.00067
      7       4.5680     -0.00000
      8       5.4146     -0.00000
      9       6.3427     -0.00000
     10       6.6680     -0.00000
     11       7.4204     -0.00000
     12       8.0240     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1317      1.00000
      2      -6.6581      1.00000
      3      -4.6784      1.00000
      4      -1.7041      1.00000
      5       1.3647      1.00000
      6       3.1623     -0.00067
      7       4.5680     -0.00000
      8       5.4146     -0.00000
      9       6.3427     -0.00000
     10       6.6680     -0.00000
     11       7.4204     -0.00000
     12       8.0240     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1317      1.00000
      2      -6.6581      1.00000
      3      -4.6784      1.00000
      4      -1.7041      1.00000
      5       1.3647      1.00000
      6       3.1623     -0.00067
      7       4.5680     -0.00000
      8       5.4146     -0.00000
      9       6.3427     -0.00000
     10       6.6680     -0.00000
     11       7.4204     -0.00000
     12       8.0240     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3073      1.00000
      2      -3.8278      1.00000
      3      -1.9064      1.00000
      4      -1.5582      1.00000
      5      -0.1340      1.00000
      6       1.2905      1.00000
      7       2.1131      1.00065
      8       4.1800     -0.00000
      9       4.7758     -0.00000
     10       5.8410     -0.00000
     11       7.0893     -0.00000
     12       7.8094     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3073      1.00000
      2      -3.8278      1.00000
      3      -1.9064      1.00000
      4      -1.5582      1.00000
      5      -0.1340      1.00000
      6       1.2905      1.00000
      7       2.1131      1.00065
      8       4.1800     -0.00000
      9       4.7758     -0.00000
     10       5.8410     -0.00000
     11       7.0893     -0.00000
     12       7.8094     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3073      1.00000
      2      -3.8278      1.00000
      3      -1.9064      1.00000
      4      -1.5582      1.00000
      5      -0.1340      1.00000
      6       1.2905      1.00000
      7       2.1131      1.00065
      8       4.1800     -0.00000
      9       4.7758     -0.00000
     10       5.8410     -0.00000
     11       7.0893     -0.00000
     12       7.8094     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3073      1.00000
      2      -3.8278      1.00000
      3      -1.9064      1.00000
      4      -1.5582      1.00000
      5      -0.1340      1.00000
      6       1.2905      1.00000
      7       2.1131      1.00065
      8       4.1800     -0.00000
      9       4.7758     -0.00000
     10       5.8410     -0.00000
     11       7.0893     -0.00000
     12       7.8094     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3073      1.00000
      2      -3.8278      1.00000
      3      -1.9064      1.00000
      4      -1.5582      1.00000
      5      -0.1340      1.00000
      6       1.2905      1.00000
      7       2.1131      1.00065
      8       4.1800     -0.00000
      9       4.7758     -0.00000
     10       5.8410     -0.00000
     11       7.0893     -0.00000
     12       7.8094     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3073      1.00000
      2      -3.8278      1.00000
      3      -1.9064      1.00000
      4      -1.5582      1.00000
      5      -0.1340      1.00000
      6       1.2905      1.00000
      7       2.1131      1.00065
      8       4.1800     -0.00000
      9       4.7758     -0.00000
     10       5.8410     -0.00000
     11       7.0893     -0.00000
     12       7.8094     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7845      1.00000
      2      -4.2978      1.00000
      3      -2.3404      1.00000
      4       0.4335      1.00000
      5       1.5201      1.00000
      6       1.8370      1.00000
      7       3.0920     -0.00302
      8       3.3564     -0.00000
      9       4.0948     -0.00000
     10       4.8253     -0.00000
     11       5.6590     -0.00000
     12       7.4656     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7845      1.00000
      2      -4.2978      1.00000
      3      -2.3404      1.00000
      4       0.4335      1.00000
      5       1.5201      1.00000
      6       1.8370      1.00000
      7       3.0920     -0.00302
      8       3.3564     -0.00000
      9       4.0948     -0.00000
     10       4.8253     -0.00000
     11       5.6590     -0.00000
     12       7.4656     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7845      1.00000
      2      -4.2978      1.00000
      3      -2.3404      1.00000
      4       0.4335      1.00000
      5       1.5201      1.00000
      6       1.8370      1.00000
      7       3.0920     -0.00302
      8       3.3564     -0.00000
      9       4.0948     -0.00000
     10       4.8253     -0.00000
     11       5.6590     -0.00000
     12       7.4656     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5279      1.00000
      2      -2.4690      1.00000
      3      -1.0759      1.00000
      4      -1.0232      1.00000
      5       0.5338      1.00000
      6       1.1443      1.00000
      7       1.4048      1.00000
      8       2.4620      1.00765
      9       4.2370     -0.00000
     10       4.3492     -0.00000
     11       5.0832     -0.00000
     12       6.6819     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5279      1.00000
      2      -2.4690      1.00000
      3      -1.0759      1.00000
      4      -1.0232      1.00000
      5       0.5338      1.00000
      6       1.1443      1.00000
      7       1.4048      1.00000
      8       2.4620      1.00765
      9       4.2370     -0.00000
     10       4.3492     -0.00000
     11       5.0832     -0.00000
     12       6.6819     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5279      1.00000
      2      -2.4690      1.00000
      3      -1.0759      1.00000
      4      -1.0232      1.00000
      5       0.5338      1.00000
      6       1.1443      1.00000
      7       1.4048      1.00000
      8       2.4620      1.00765
      9       4.2370     -0.00000
     10       4.3492     -0.00000
     11       5.0832     -0.00000
     12       6.6819     -0.00000
 Fermi energy:         2.6376348243

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4077      1.00000
      2      -9.9476      1.00000
      3      -7.9657      1.00000
      4      -5.0056      1.00000
      5      -1.7644      1.00000
      6       2.4726      0.99634
      7       4.5463     -0.00000
      8       6.5741     -0.00000
      9       6.7460     -0.00000
     10      10.7479      0.00000
     11      11.0138      0.00000
     12      15.5092      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9404      1.00000
      2      -9.4789      1.00000
      3      -7.4972      1.00000
      4      -4.5313      1.00000
      5      -1.3045      1.00000
      6       2.8900     -0.03526
      7       4.9350     -0.00000
      8       6.9512     -0.00000
      9       7.1137     -0.00000
     10      10.6292      0.00000
     11      11.1529      0.00000
     12      11.3674      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9404      1.00000
      2      -9.4789      1.00000
      3      -7.4972      1.00000
      4      -4.5313      1.00000
      5      -1.3045      1.00000
      6       2.8900     -0.03526
      7       4.9350     -0.00000
      8       6.9512     -0.00000
      9       7.1137     -0.00000
     10      10.6292      0.00000
     11      11.1529      0.00000
     12      11.3674      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9404      1.00000
      2      -9.4789      1.00000
      3      -7.4972      1.00000
      4      -4.5313      1.00000
      5      -1.3045      1.00000
      6       2.8900     -0.03526
      7       4.9350     -0.00000
      8       6.9512     -0.00000
      9       7.1137     -0.00000
     10      10.6292      0.00000
     11      11.1529      0.00000
     12      11.3674      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5371      1.00000
      2      -8.0707      1.00000
      3      -6.0890      1.00000
      4      -3.1100      1.00000
      5       0.0679      1.00000
      6       3.9883     -0.00000
      7       5.4072     -0.00000
      8       6.2329     -0.00000
      9       6.8138     -0.00000
     10       8.1082      0.00000
     11       8.2605      0.00000
     12       8.6682      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5371      1.00000
      2      -8.0707      1.00000
      3      -6.0890      1.00000
      4      -3.1100      1.00000
      5       0.0679      1.00000
      6       3.9883     -0.00000
      7       5.4072     -0.00000
      8       6.2329     -0.00000
      9       6.8138     -0.00000
     10       8.1082      0.00000
     11       8.2605      0.00000
     12       8.6682      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5371      1.00000
      2      -8.0707      1.00000
      3      -6.0890      1.00000
      4      -3.1100      1.00000
      5       0.0679      1.00000
      6       3.9883     -0.00000
      7       5.4072     -0.00000
      8       6.2329     -0.00000
      9       6.8138     -0.00000
     10       8.1082      0.00000
     11       8.2605      0.00000
     12       8.6682      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1896      1.00000
      2      -5.7146      1.00000
      3      -3.7408      1.00000
      4      -0.8540      1.00000
      5       0.3675      1.00000
      6       1.8625      1.00000
      7       2.6266      0.54729
      8       3.8415     -0.00000
      9       6.1698     -0.00000
     10       6.6913     -0.00000
     11       8.0802     -0.00000
     12       9.2330      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1896      1.00000
      2      -5.7146      1.00000
      3      -3.7408      1.00000
      4      -0.8540      1.00000
      5       0.3675      1.00000
      6       1.8625      1.00000
      7       2.6266      0.54729
      8       3.8415     -0.00000
      9       6.1698     -0.00000
     10       6.6913     -0.00000
     11       8.0802     -0.00000
     12       9.2330      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1896      1.00000
      2      -5.7146      1.00000
      3      -3.7408      1.00000
      4      -0.8540      1.00000
      5       0.3675      1.00000
      6       1.8625      1.00000
      7       2.6266      0.54729
      8       3.8415     -0.00000
      9       6.1698     -0.00000
     10       6.6913     -0.00000
     11       8.0802     -0.00000
     12       9.2330      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9082      1.00000
      2      -3.8610      1.00000
      3      -2.4897      1.00000
      4      -2.3963      1.00000
      5      -0.7772      1.00000
      6       0.0582      1.00000
      7       2.4730      0.99576
      8       2.9373     -0.02780
      9       5.3201     -0.00000
     10       5.8213     -0.00000
     11       8.6712      0.00000
     12       9.1603      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9082      1.00000
      2      -3.8610      1.00000
      3      -2.4897      1.00000
      4      -2.3963      1.00000
      5      -0.7772      1.00000
      6       0.0582      1.00000
      7       2.4730      0.99576
      8       2.9373     -0.02780
      9       5.3201     -0.00000
     10       5.8213     -0.00000
     11       8.6712      0.00000
     12       9.1603      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9082      1.00000
      2      -3.8610      1.00000
      3      -2.4897      1.00000
      4      -2.3963      1.00000
      5      -0.7772      1.00000
      6       0.0582      1.00000
      7       2.4730      0.99576
      8       2.9373     -0.02780
      9       5.3201     -0.00000
     10       5.8213     -0.00000
     11       8.6712      0.00000
     12       9.1603      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0054      1.00000
      2      -8.5405      1.00000
      3      -6.5589      1.00000
      4      -3.5830      1.00000
      5      -0.3856      1.00000
      6       3.6849     -0.00000
      7       5.6827     -0.00000
      8       7.5671     -0.00000
      9       7.6215     -0.00000
     10       8.6143      0.00000
     11       8.6643      0.00000
     12       9.5608      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0054      1.00000
      2      -8.5405      1.00000
      3      -6.5589      1.00000
      4      -3.5830      1.00000
      5      -0.3856      1.00000
      6       3.6849     -0.00000
      7       5.6827     -0.00000
      8       7.5671     -0.00000
      9       7.6215     -0.00000
     10       8.6143      0.00000
     11       8.6643      0.00000
     12       9.5608      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0054      1.00000
      2      -8.5405      1.00000
      3      -6.5589      1.00000
      4      -3.5830      1.00000
      5      -0.3856      1.00000
      6       3.6849     -0.00000
      7       5.6827     -0.00000
      8       7.5671     -0.00000
      9       7.6215     -0.00000
     10       8.6143      0.00000
     11       8.6643      0.00000
     12       9.5608      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1317      1.00000
      2      -6.6581      1.00000
      3      -4.6784      1.00000
      4      -1.7041      1.00000
      5       1.3647      1.00000
      6       3.1623     -0.00067
      7       4.5680     -0.00000
      8       5.4146     -0.00000
      9       6.3427     -0.00000
     10       6.6680     -0.00000
     11       7.4204     -0.00000
     12       8.0240     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1317      1.00000
      2      -6.6581      1.00000
      3      -4.6784      1.00000
      4      -1.7041      1.00000
      5       1.3647      1.00000
      6       3.1623     -0.00067
      7       4.5680     -0.00000
      8       5.4146     -0.00000
      9       6.3427     -0.00000
     10       6.6680     -0.00000
     11       7.4204     -0.00000
     12       8.0240     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1317      1.00000
      2      -6.6581      1.00000
      3      -4.6784      1.00000
      4      -1.7041      1.00000
      5       1.3647      1.00000
      6       3.1623     -0.00067
      7       4.5680     -0.00000
      8       5.4146     -0.00000
      9       6.3427     -0.00000
     10       6.6680     -0.00000
     11       7.4204     -0.00000
     12       8.0240     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1317      1.00000
      2      -6.6581      1.00000
      3      -4.6784      1.00000
      4      -1.7041      1.00000
      5       1.3647      1.00000
      6       3.1623     -0.00067
      7       4.5680     -0.00000
      8       5.4146     -0.00000
      9       6.3427     -0.00000
     10       6.6680     -0.00000
     11       7.4204     -0.00000
     12       8.0240     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1317      1.00000
      2      -6.6581      1.00000
      3      -4.6784      1.00000
      4      -1.7041      1.00000
      5       1.3647      1.00000
      6       3.1623     -0.00067
      7       4.5680     -0.00000
      8       5.4146     -0.00000
      9       6.3427     -0.00000
     10       6.6680     -0.00000
     11       7.4204     -0.00000
     12       8.0240     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1317      1.00000
      2      -6.6581      1.00000
      3      -4.6784      1.00000
      4      -1.7041      1.00000
      5       1.3647      1.00000
      6       3.1623     -0.00067
      7       4.5680     -0.00000
      8       5.4146     -0.00000
      9       6.3427     -0.00000
     10       6.6680     -0.00000
     11       7.4204     -0.00000
     12       8.0240     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3073      1.00000
      2      -3.8278      1.00000
      3      -1.9064      1.00000
      4      -1.5582      1.00000
      5      -0.1340      1.00000
      6       1.2905      1.00000
      7       2.1131      1.00065
      8       4.1800     -0.00000
      9       4.7758     -0.00000
     10       5.8410     -0.00000
     11       7.0893     -0.00000
     12       7.8094     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3073      1.00000
      2      -3.8278      1.00000
      3      -1.9064      1.00000
      4      -1.5582      1.00000
      5      -0.1340      1.00000
      6       1.2905      1.00000
      7       2.1131      1.00065
      8       4.1800     -0.00000
      9       4.7758     -0.00000
     10       5.8410     -0.00000
     11       7.0893     -0.00000
     12       7.8094     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3073      1.00000
      2      -3.8278      1.00000
      3      -1.9064      1.00000
      4      -1.5582      1.00000
      5      -0.1340      1.00000
      6       1.2905      1.00000
      7       2.1131      1.00065
      8       4.1800     -0.00000
      9       4.7758     -0.00000
     10       5.8410     -0.00000
     11       7.0893     -0.00000
     12       7.8094     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3073      1.00000
      2      -3.8278      1.00000
      3      -1.9064      1.00000
      4      -1.5582      1.00000
      5      -0.1340      1.00000
      6       1.2905      1.00000
      7       2.1131      1.00065
      8       4.1800     -0.00000
      9       4.7758     -0.00000
     10       5.8410     -0.00000
     11       7.0893     -0.00000
     12       7.8094     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3073      1.00000
      2      -3.8278      1.00000
      3      -1.9064      1.00000
      4      -1.5582      1.00000
      5      -0.1340      1.00000
      6       1.2905      1.00000
      7       2.1131      1.00065
      8       4.1800     -0.00000
      9       4.7758     -0.00000
     10       5.8410     -0.00000
     11       7.0893     -0.00000
     12       7.8094     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3073      1.00000
      2      -3.8278      1.00000
      3      -1.9064      1.00000
      4      -1.5582      1.00000
      5      -0.1340      1.00000
      6       1.2905      1.00000
      7       2.1131      1.00065
      8       4.1800     -0.00000
      9       4.7758     -0.00000
     10       5.8410     -0.00000
     11       7.0893     -0.00000
     12       7.8094     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7845      1.00000
      2      -4.2978      1.00000
      3      -2.3404      1.00000
      4       0.4335      1.00000
      5       1.5201      1.00000
      6       1.8370      1.00000
      7       3.0920     -0.00302
      8       3.3564     -0.00000
      9       4.0948     -0.00000
     10       4.8253     -0.00000
     11       5.6590     -0.00000
     12       7.4656     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7845      1.00000
      2      -4.2978      1.00000
      3      -2.3404      1.00000
      4       0.4335      1.00000
      5       1.5201      1.00000
      6       1.8370      1.00000
      7       3.0920     -0.00302
      8       3.3564     -0.00000
      9       4.0948     -0.00000
     10       4.8253     -0.00000
     11       5.6590     -0.00000
     12       7.4656     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7845      1.00000
      2      -4.2978      1.00000
      3      -2.3404      1.00000
      4       0.4335      1.00000
      5       1.5201      1.00000
      6       1.8370      1.00000
      7       3.0920     -0.00302
      8       3.3564     -0.00000
      9       4.0948     -0.00000
     10       4.8253     -0.00000
     11       5.6590     -0.00000
     12       7.4656     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5279      1.00000
      2      -2.4690      1.00000
      3      -1.0759      1.00000
      4      -1.0232      1.00000
      5       0.5338      1.00000
      6       1.1443      1.00000
      7       1.4048      1.00000
      8       2.4620      1.00765
      9       4.2370     -0.00000
     10       4.3492     -0.00000
     11       5.0832     -0.00000
     12       6.6819     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5279      1.00000
      2      -2.4690      1.00000
      3      -1.0759      1.00000
      4      -1.0232      1.00000
      5       0.5338      1.00000
      6       1.1443      1.00000
      7       1.4048      1.00000
      8       2.4620      1.00765
      9       4.2370     -0.00000
     10       4.3492     -0.00000
     11       5.0832     -0.00000
     12       6.6819     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5279      1.00000
      2      -2.4690      1.00000
      3      -1.0759      1.00000
      4      -1.0232      1.00000
      5       0.5338      1.00000
      6       1.1443      1.00000
      7       1.4048      1.00000
      8       2.4620      1.00765
      9       4.2370     -0.00000
     10       4.3492     -0.00000
     11       5.0832     -0.00000
     12       6.6819     -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
  8.081  13.796  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.796  23.545  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.081  13.796  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.796  23.545  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
118.036 -63.033  -0.000  -0.429  -0.000   0.000   0.030   0.000
-63.033  33.661   0.000   0.219   0.000  -0.000  -0.014  -0.000
 -0.000   0.000   2.113   0.000  -0.000  -0.328  -0.000   0.000
 -0.429   0.219   0.000   1.640   0.000  -0.000  -0.253  -0.000
 -0.000   0.000  -0.000   0.000   2.113   0.000  -0.000  -0.328
  0.000  -0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
  0.030  -0.014  -0.000  -0.253  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.3196: real time     29.4276
    FORNL :  cpu time      0.1827: real time      0.1841
    FORCOR:  cpu time      1.1962: real time      1.1988
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.969E-07 -.508E-07 0.158E+03   0.494E-13 0.274E-13 -.157E+03   0.113E-06 0.581E-07 -.860E+00
   0.147E-06 0.928E-07 0.551E+02   -.164E-12 -.970E-13 -.544E+02   -.196E-06 -.123E-06 -.775E+00
   -.477E-07 -.367E-07 -.551E+02   0.162E-12 0.980E-13 0.544E+02   0.110E-06 0.711E-07 0.775E+00
   0.144E-06 0.848E-07 -.158E+03   -.431E-13 -.290E-13 0.157E+03   -.156E-06 -.933E-07 0.859E+00
 -----------------------------------------------------------------------------------------------
   -.498E-06 -.281E-06 0.221E-01   0.416E-14 -.674E-15 0.000E+00   -.129E-06 -.870E-07 -.336E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.003817
      1.42873      0.82488      2.33603        -0.000001     -0.000000      0.003406
      2.85746      1.64976      4.56978         0.000001      0.000000      0.005512
      0.00000      0.00000      6.90582         0.000000      0.000000     -0.005100
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000      0.021863


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98157608 eV

  energy  without entropy=      -10.98220319  energy(sigma->0) =      -10.98178512
 
 d Force =-0.1084992E-05[-0.110E-05,-0.107E-05]  d Energy = 0.2643412E-05-0.373E-05
 d Force =-0.4300384E-01[-0.430E-01,-0.430E-01]  d Ewald  =-0.4300384E-01 0.682E-11


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


    POTLOK:  cpu time      1.1979: real time      1.2004


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.328E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.0571
 eigenvalue spectrum of G is  0.2780  3.8361


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


    WAVPRE:  cpu time      0.0035: real time      0.0589
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0168: real time      0.0169
    POTLOK:  cpu time      1.1975: real time      1.2002
    EDDIAG:  cpu time     40.0033: real time     40.1518
    CHARGE:  cpu time      0.0746: real time      0.0750
 writing wavefunctions
     LOOP+:  cpu time    444.4154: real time    446.4268


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


    POTLOK:  cpu time      0.4068: real time      0.4080
    SETDIJ:  cpu time      0.7927: real time      0.7942
    TRIAL :  cpu time     40.1976: real time     40.3491
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0754
    --------------------------------------------
      LOOP:  cpu time     41.4747: real time     41.7119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3880094E-03  (-0.1079648E-02)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009253 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.48244093
  -Hartree energ DENC   =      -529.72381110
  -exchange      EXHF   =        26.71186707
  -V(xc)+E(xc)   XCENC  =       -66.83342375
  PAW double counting   =     82192.81748070   -82112.06364907
  entropy T*S    EENTRO =         0.00062962
  eigenvalues    EBANDS =       -34.28214964
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98118072 eV

  energy without entropy =      -10.98181034  energy(sigma->0) =      -10.98139059
  exchange ACFDT corr.  =        -0.00138646  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4083: real time      0.4094
    SETDIJ:  cpu time      0.7897: real time      0.7912
    TRIAL :  cpu time     40.2592: real time     40.4089
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0755
    --------------------------------------------
      LOOP:  cpu time     41.5338: real time     41.6865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3328565E-03  ( 0.5004683E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009248 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.48244093
  -Hartree energ DENC   =      -529.68974509
  -exchange      EXHF   =        26.71169262
  -V(xc)+E(xc)   XCENC  =       -66.83348590
  PAW double counting   =     82193.15812950   -82112.40430044
  entropy T*S    EENTRO =         0.00062889
  eigenvalues    EBANDS =       -34.31630797
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98151358 eV

  energy without entropy =      -10.98214247  energy(sigma->0) =      -10.98172321
  exchange ACFDT corr.  =        -0.00138704  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4066: real time      0.4078
    SETDIJ:  cpu time      0.7899: real time      0.7913
    TRIAL :  cpu time     40.1647: real time     40.3152
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     41.4376: real time     41.5911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6468327E-04  (-0.3078645E-03)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009248 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.48244093
  -Hartree energ DENC   =      -529.66519490
  -exchange      EXHF   =        26.71155791
  -V(xc)+E(xc)   XCENC  =       -66.83353284
  PAW double counting   =     82193.50746011   -82112.75362637
  entropy T*S    EENTRO =         0.00062900
  eigenvalues    EBANDS =       -34.34061577
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98144889 eV

  energy without entropy =      -10.98207789  energy(sigma->0) =      -10.98165856
  exchange ACFDT corr.  =        -0.00138742  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4077: real time      0.4089
    SETDIJ:  cpu time      0.7926: real time      0.7940
    TRIAL :  cpu time     40.1059: real time     40.2539
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     41.3826: real time     41.5336

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1206195E-03  ( 0.1733387E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009250 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.48244093
  -Hartree energ DENC   =      -529.66408804
  -exchange      EXHF   =        26.71153492
  -V(xc)+E(xc)   XCENC  =       -66.83354388
  PAW double counting   =     82193.77770623   -82113.02387900
  entropy T*S    EENTRO =         0.00062944
  eigenvalues    EBANDS =       -34.34180282
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98156951 eV

  energy without entropy =      -10.98219896  energy(sigma->0) =      -10.98177933
  exchange ACFDT corr.  =        -0.00138733  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7941: real time      0.7956
    TRIAL :  cpu time     40.1578: real time     40.3071
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0755
    --------------------------------------------
      LOOP:  cpu time     41.4378: real time     41.5900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3151694E-04  (-0.8089831E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009253 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.48244093
  -Hartree energ DENC   =      -529.67511415
  -exchange      EXHF   =        26.71157450
  -V(xc)+E(xc)   XCENC  =       -66.83353212
  PAW double counting   =     82193.98027263   -82113.22644662
  entropy T*S    EENTRO =         0.00062969
  eigenvalues    EBANDS =       -34.33079576
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98153800 eV

  energy without entropy =      -10.98216769  energy(sigma->0) =      -10.98174789
  exchange ACFDT corr.  =        -0.00138710  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4060: real time      0.4071
    SETDIJ:  cpu time      0.7938: real time      0.7952
    TRIAL :  cpu time     40.1725: real time     40.3215
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     41.4486: real time     41.6007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3790571E-04  ( 0.2018204E-05)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009254 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.48244093
  -Hartree energ DENC   =      -529.68345434
  -exchange      EXHF   =        26.71161187
  -V(xc)+E(xc)   XCENC  =       -66.83352109
  PAW double counting   =     82194.14144500   -82113.38761967
  entropy T*S    EENTRO =         0.00062968
  eigenvalues    EBANDS =       -34.32254145
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98157590 eV

  energy without entropy =      -10.98220558  energy(sigma->0) =      -10.98178579
  exchange ACFDT corr.  =        -0.00138695  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4062: real time      0.4073
    SETDIJ:  cpu time      0.7921: real time      0.7935
    TRIAL :  cpu time     40.1168: real time     40.2692
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0754
    --------------------------------------------
      LOOP:  cpu time     41.3917: real time     41.5470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1033885E-04  (-0.1955283E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009254 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.48244093
  -Hartree energ DENC   =      -529.68399102
  -exchange      EXHF   =        26.71161895
  -V(xc)+E(xc)   XCENC  =       -66.83351984
  PAW double counting   =     82194.33575986   -82113.58193881
  entropy T*S    EENTRO =         0.00062950
  eigenvalues    EBANDS =       -34.32199845
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98156556 eV

  energy without entropy =      -10.98219507  energy(sigma->0) =      -10.98177540
  exchange ACFDT corr.  =        -0.00138696  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4091: real time      0.4102
    SETDIJ:  cpu time      0.7915: real time      0.7929
    TRIAL :  cpu time     40.1171: real time     40.2688
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0755
    --------------------------------------------
      LOOP:  cpu time     41.3943: real time     41.5490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1062585E-04  (-0.1168355E-05)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009253 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.48244093
  -Hartree energ DENC   =      -529.67996289
  -exchange      EXHF   =        26.71160473
  -V(xc)+E(xc)   XCENC  =       -66.83352583
  PAW double counting   =     82194.56237655   -82113.80855366
  entropy T*S    EENTRO =         0.00062937
  eigenvalues    EBANDS =       -34.32601868
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98157619 eV

  energy without entropy =      -10.98220556  energy(sigma->0) =      -10.98178598
  exchange ACFDT corr.  =        -0.00138704  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4071: real time      0.4084
    SETDIJ:  cpu time      0.7915: real time      0.7930
    TRIAL :  cpu time     40.1113: real time     40.2605
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     39.9519: real time     40.1000
    CHARGE:  cpu time      0.0746: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     81.3380: real time     81.6384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2563856E-05  (-0.4204863E-05)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0009253 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       297.48244093
  -Hartree energ DENC   =      -529.67664672
  -exchange      EXHF   =        26.71159039
  -V(xc)+E(xc)   XCENC  =       -66.83353096
  PAW double counting   =     82194.81047968   -82114.05665817
  entropy T*S    EENTRO =         0.00062935
  eigenvalues    EBANDS =       -34.32931257
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98157363 eV

  energy without entropy =      -10.98220298  energy(sigma->0) =      -10.98178341
  exchange ACFDT corr.  =        -0.00138709  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9045


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2849       2 -70.2859       3 -70.2959       4 -70.3066
 
 
 
 E-fermi :   2.6375     XC(G=0):  -4.7491     alpha+bet : -8.1680

 Fermi energy:         2.6374885550

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4087      1.00000
      2      -9.9482      1.00000
      3      -7.9660      1.00000
      4      -5.0060      1.00000
      5      -1.7647      1.00000
      6       2.4724      0.99623
      7       4.5466     -0.00000
      8       6.5744     -0.00000
      9       6.7457     -0.00000
     10      10.7477      0.00000
     11      11.0139      0.00000
     12      15.4781      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9415      1.00000
      2      -9.4796      1.00000
      3      -7.4975      1.00000
      4      -4.5316      1.00000
      5      -1.3048      1.00000
      6       2.8898     -0.03526
      7       4.9353     -0.00000
      8       6.9516     -0.00000
      9       7.1135     -0.00000
     10      10.6285      0.00000
     11      11.1527      0.00000
     12      11.3670      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9415      1.00000
      2      -9.4796      1.00000
      3      -7.4975      1.00000
      4      -4.5316      1.00000
      5      -1.3048      1.00000
      6       2.8898     -0.03526
      7       4.9353     -0.00000
      8       6.9516     -0.00000
      9       7.1135     -0.00000
     10      10.6285      0.00000
     11      11.1527      0.00000
     12      11.3670      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9415      1.00000
      2      -9.4796      1.00000
      3      -7.4975      1.00000
      4      -4.5316      1.00000
      5      -1.3048      1.00000
      6       2.8898     -0.03526
      7       4.9353     -0.00000
      8       6.9516     -0.00000
      9       7.1135     -0.00000
     10      10.6285      0.00000
     11      11.1527      0.00000
     12      11.3670      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5382      1.00000
      2      -8.0713      1.00000
      3      -6.0893      1.00000
      4      -3.1103      1.00000
      5       0.0676      1.00000
      6       3.9881     -0.00000
      7       5.4065     -0.00000
      8       6.2330     -0.00000
      9       6.8131     -0.00000
     10       8.1083      0.00000
     11       8.2604      0.00000
     12       8.6679      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5382      1.00000
      2      -8.0713      1.00000
      3      -6.0893      1.00000
      4      -3.1103      1.00000
      5       0.0676      1.00000
      6       3.9881     -0.00000
      7       5.4065     -0.00000
      8       6.2330     -0.00000
      9       6.8131     -0.00000
     10       8.1083      0.00000
     11       8.2604      0.00000
     12       8.6679      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5382      1.00000
      2      -8.0713      1.00000
      3      -6.0893      1.00000
      4      -3.1103      1.00000
      5       0.0676      1.00000
      6       3.9881     -0.00000
      7       5.4065     -0.00000
      8       6.2330     -0.00000
      9       6.8131     -0.00000
     10       8.1083      0.00000
     11       8.2604      0.00000
     12       8.6679      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1907      1.00000
      2      -5.7153      1.00000
      3      -3.7411      1.00000
      4      -0.8544      1.00000
      5       0.3665      1.00000
      6       1.8620      1.00000
      7       2.6262      0.54718
      8       3.8412     -0.00000
      9       6.1696     -0.00000
     10       6.6910     -0.00000
     11       8.0804     -0.00000
     12       9.2327      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1907      1.00000
      2      -5.7153      1.00000
      3      -3.7411      1.00000
      4      -0.8544      1.00000
      5       0.3665      1.00000
      6       1.8620      1.00000
      7       2.6262      0.54718
      8       3.8412     -0.00000
      9       6.1696     -0.00000
     10       6.6910     -0.00000
     11       8.0804     -0.00000
     12       9.2327      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1907      1.00000
      2      -5.7153      1.00000
      3      -3.7411      1.00000
      4      -0.8544      1.00000
      5       0.3665      1.00000
      6       1.8620      1.00000
      7       2.6262      0.54718
      8       3.8412     -0.00000
      9       6.1696     -0.00000
     10       6.6910     -0.00000
     11       8.0804     -0.00000
     12       9.2327      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9093      1.00000
      2      -3.8620      1.00000
      3      -2.4905      1.00000
      4      -2.3968      1.00000
      5      -0.7776      1.00000
      6       0.0579      1.00000
      7       2.4727      0.99576
      8       2.9368     -0.02777
      9       5.3199     -0.00000
     10       5.8210     -0.00000
     11       8.6710      0.00000
     12       9.1600      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9093      1.00000
      2      -3.8620      1.00000
      3      -2.4905      1.00000
      4      -2.3968      1.00000
      5      -0.7776      1.00000
      6       0.0579      1.00000
      7       2.4727      0.99576
      8       2.9368     -0.02777
      9       5.3199     -0.00000
     10       5.8210     -0.00000
     11       8.6710      0.00000
     12       9.1600      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9093      1.00000
      2      -3.8620      1.00000
      3      -2.4905      1.00000
      4      -2.3968      1.00000
      5      -0.7776      1.00000
      6       0.0579      1.00000
      7       2.4727      0.99576
      8       2.9368     -0.02777
      9       5.3199     -0.00000
     10       5.8210     -0.00000
     11       8.6710      0.00000
     12       9.1600      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0064      1.00000
      2      -8.5412      1.00000
      3      -6.5591      1.00000
      4      -3.5834      1.00000
      5      -0.3860      1.00000
      6       3.6847     -0.00000
      7       5.6829     -0.00000
      8       7.5672     -0.00000
      9       7.6211     -0.00000
     10       8.6135      0.00000
     11       8.6634      0.00000
     12       9.5601      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0064      1.00000
      2      -8.5412      1.00000
      3      -6.5591      1.00000
      4      -3.5834      1.00000
      5      -0.3860      1.00000
      6       3.6847     -0.00000
      7       5.6829     -0.00000
      8       7.5672     -0.00000
      9       7.6211     -0.00000
     10       8.6135      0.00000
     11       8.6634      0.00000
     12       9.5601      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0064      1.00000
      2      -8.5412      1.00000
      3      -6.5591      1.00000
      4      -3.5834      1.00000
      5      -0.3860      1.00000
      6       3.6847     -0.00000
      7       5.6829     -0.00000
      8       7.5672     -0.00000
      9       7.6211     -0.00000
     10       8.6135      0.00000
     11       8.6634      0.00000
     12       9.5601      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1327      1.00000
      2      -6.6588      1.00000
      3      -4.6787      1.00000
      4      -1.7044      1.00000
      5       1.3643      1.00000
      6       3.1614     -0.00066
      7       4.5674     -0.00000
      8       5.4142     -0.00000
      9       6.3423     -0.00000
     10       6.6673     -0.00000
     11       7.4205     -0.00000
     12       8.0233     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1327      1.00000
      2      -6.6588      1.00000
      3      -4.6787      1.00000
      4      -1.7044      1.00000
      5       1.3643      1.00000
      6       3.1614     -0.00066
      7       4.5674     -0.00000
      8       5.4142     -0.00000
      9       6.3423     -0.00000
     10       6.6673     -0.00000
     11       7.4205     -0.00000
     12       8.0233     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1327      1.00000
      2      -6.6588      1.00000
      3      -4.6787      1.00000
      4      -1.7044      1.00000
      5       1.3643      1.00000
      6       3.1614     -0.00066
      7       4.5674     -0.00000
      8       5.4142     -0.00000
      9       6.3423     -0.00000
     10       6.6673     -0.00000
     11       7.4205     -0.00000
     12       8.0233     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1327      1.00000
      2      -6.6588      1.00000
      3      -4.6787      1.00000
      4      -1.7044      1.00000
      5       1.3643      1.00000
      6       3.1614     -0.00066
      7       4.5674     -0.00000
      8       5.4142     -0.00000
      9       6.3423     -0.00000
     10       6.6673     -0.00000
     11       7.4205     -0.00000
     12       8.0233     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1327      1.00000
      2      -6.6588      1.00000
      3      -4.6787      1.00000
      4      -1.7044      1.00000
      5       1.3643      1.00000
      6       3.1614     -0.00066
      7       4.5674     -0.00000
      8       5.4142     -0.00000
      9       6.3423     -0.00000
     10       6.6673     -0.00000
     11       7.4205     -0.00000
     12       8.0233     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1327      1.00000
      2      -6.6588      1.00000
      3      -4.6787      1.00000
      4      -1.7044      1.00000
      5       1.3643      1.00000
      6       3.1614     -0.00066
      7       4.5674     -0.00000
      8       5.4142     -0.00000
      9       6.3423     -0.00000
     10       6.6673     -0.00000
     11       7.4205     -0.00000
     12       8.0233     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3084      1.00000
      2      -3.8285      1.00000
      3      -1.9068      1.00000
      4      -1.5593      1.00000
      5      -0.1347      1.00000
      6       1.2902      1.00000
      7       2.1127      1.00066
      8       4.1797     -0.00000
      9       4.7753     -0.00000
     10       5.8402     -0.00000
     11       7.0889     -0.00000
     12       7.8089     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3084      1.00000
      2      -3.8285      1.00000
      3      -1.9068      1.00000
      4      -1.5593      1.00000
      5      -0.1347      1.00000
      6       1.2902      1.00000
      7       2.1127      1.00066
      8       4.1797     -0.00000
      9       4.7753     -0.00000
     10       5.8402     -0.00000
     11       7.0889     -0.00000
     12       7.8089     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3084      1.00000
      2      -3.8285      1.00000
      3      -1.9068      1.00000
      4      -1.5593      1.00000
      5      -0.1347      1.00000
      6       1.2902      1.00000
      7       2.1127      1.00066
      8       4.1797     -0.00000
      9       4.7753     -0.00000
     10       5.8402     -0.00000
     11       7.0889     -0.00000
     12       7.8089     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3084      1.00000
      2      -3.8285      1.00000
      3      -1.9068      1.00000
      4      -1.5593      1.00000
      5      -0.1347      1.00000
      6       1.2902      1.00000
      7       2.1127      1.00066
      8       4.1797     -0.00000
      9       4.7753     -0.00000
     10       5.8402     -0.00000
     11       7.0889     -0.00000
     12       7.8089     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3084      1.00000
      2      -3.8285      1.00000
      3      -1.9068      1.00000
      4      -1.5593      1.00000
      5      -0.1347      1.00000
      6       1.2902      1.00000
      7       2.1127      1.00066
      8       4.1797     -0.00000
      9       4.7753     -0.00000
     10       5.8402     -0.00000
     11       7.0889     -0.00000
     12       7.8089     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3084      1.00000
      2      -3.8285      1.00000
      3      -1.9068      1.00000
      4      -1.5593      1.00000
      5      -0.1347      1.00000
      6       1.2902      1.00000
      7       2.1127      1.00066
      8       4.1797     -0.00000
      9       4.7753     -0.00000
     10       5.8402     -0.00000
     11       7.0889     -0.00000
     12       7.8089     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7856      1.00000
      2      -4.2984      1.00000
      3      -2.3408      1.00000
      4       0.4330      1.00000
      5       1.5190      1.00000
      6       1.8361      1.00000
      7       3.0915     -0.00303
      8       3.3557     -0.00000
      9       4.0944     -0.00000
     10       4.8250     -0.00000
     11       5.6587     -0.00000
     12       7.4654     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7856      1.00000
      2      -4.2984      1.00000
      3      -2.3408      1.00000
      4       0.4330      1.00000
      5       1.5190      1.00000
      6       1.8361      1.00000
      7       3.0915     -0.00303
      8       3.3557     -0.00000
      9       4.0944     -0.00000
     10       4.8250     -0.00000
     11       5.6587     -0.00000
     12       7.4654     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7856      1.00000
      2      -4.2984      1.00000
      3      -2.3408      1.00000
      4       0.4330      1.00000
      5       1.5190      1.00000
      6       1.8361      1.00000
      7       3.0915     -0.00303
      8       3.3557     -0.00000
      9       4.0944     -0.00000
     10       4.8250     -0.00000
     11       5.6587     -0.00000
     12       7.4654     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5290      1.00000
      2      -2.4700      1.00000
      3      -1.0769      1.00000
      4      -1.0236      1.00000
      5       0.5335      1.00000
      6       1.1433      1.00000
      7       1.4046      1.00000
      8       2.4614      1.00776
      9       4.2367     -0.00000
     10       4.3489     -0.00000
     11       5.0828     -0.00000
     12       6.6816     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5290      1.00000
      2      -2.4700      1.00000
      3      -1.0769      1.00000
      4      -1.0236      1.00000
      5       0.5335      1.00000
      6       1.1433      1.00000
      7       1.4046      1.00000
      8       2.4614      1.00776
      9       4.2367     -0.00000
     10       4.3489     -0.00000
     11       5.0828     -0.00000
     12       6.6816     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5290      1.00000
      2      -2.4700      1.00000
      3      -1.0769      1.00000
      4      -1.0236      1.00000
      5       0.5335      1.00000
      6       1.1433      1.00000
      7       1.4046      1.00000
      8       2.4614      1.00776
      9       4.2367     -0.00000
     10       4.3489     -0.00000
     11       5.0828     -0.00000
     12       6.6816     -0.00000
 Fermi energy:         2.6374885550

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4087      1.00000
      2      -9.9482      1.00000
      3      -7.9660      1.00000
      4      -5.0060      1.00000
      5      -1.7647      1.00000
      6       2.4724      0.99623
      7       4.5466     -0.00000
      8       6.5744     -0.00000
      9       6.7457     -0.00000
     10      10.7477      0.00000
     11      11.0139      0.00000
     12      15.5070      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9415      1.00000
      2      -9.4796      1.00000
      3      -7.4975      1.00000
      4      -4.5316      1.00000
      5      -1.3048      1.00000
      6       2.8898     -0.03526
      7       4.9353     -0.00000
      8       6.9516     -0.00000
      9       7.1135     -0.00000
     10      10.6285      0.00000
     11      11.1527      0.00000
     12      11.3670      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9415      1.00000
      2      -9.4796      1.00000
      3      -7.4975      1.00000
      4      -4.5316      1.00000
      5      -1.3048      1.00000
      6       2.8898     -0.03526
      7       4.9353     -0.00000
      8       6.9516     -0.00000
      9       7.1135     -0.00000
     10      10.6285      0.00000
     11      11.1527      0.00000
     12      11.3670      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9415      1.00000
      2      -9.4796      1.00000
      3      -7.4975      1.00000
      4      -4.5316      1.00000
      5      -1.3048      1.00000
      6       2.8898     -0.03526
      7       4.9353     -0.00000
      8       6.9516     -0.00000
      9       7.1135     -0.00000
     10      10.6285      0.00000
     11      11.1527      0.00000
     12      11.3670      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5382      1.00000
      2      -8.0713      1.00000
      3      -6.0893      1.00000
      4      -3.1103      1.00000
      5       0.0676      1.00000
      6       3.9881     -0.00000
      7       5.4065     -0.00000
      8       6.2330     -0.00000
      9       6.8131     -0.00000
     10       8.1083      0.00000
     11       8.2604      0.00000
     12       8.6679      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5382      1.00000
      2      -8.0713      1.00000
      3      -6.0893      1.00000
      4      -3.1103      1.00000
      5       0.0676      1.00000
      6       3.9881     -0.00000
      7       5.4065     -0.00000
      8       6.2330     -0.00000
      9       6.8131     -0.00000
     10       8.1083      0.00000
     11       8.2604      0.00000
     12       8.6679      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5382      1.00000
      2      -8.0713      1.00000
      3      -6.0893      1.00000
      4      -3.1103      1.00000
      5       0.0676      1.00000
      6       3.9881     -0.00000
      7       5.4065     -0.00000
      8       6.2330     -0.00000
      9       6.8131     -0.00000
     10       8.1083      0.00000
     11       8.2604      0.00000
     12       8.6679      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1907      1.00000
      2      -5.7153      1.00000
      3      -3.7411      1.00000
      4      -0.8544      1.00000
      5       0.3665      1.00000
      6       1.8620      1.00000
      7       2.6262      0.54718
      8       3.8412     -0.00000
      9       6.1696     -0.00000
     10       6.6910     -0.00000
     11       8.0804     -0.00000
     12       9.2327      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1907      1.00000
      2      -5.7153      1.00000
      3      -3.7411      1.00000
      4      -0.8544      1.00000
      5       0.3665      1.00000
      6       1.8620      1.00000
      7       2.6262      0.54718
      8       3.8412     -0.00000
      9       6.1696     -0.00000
     10       6.6910     -0.00000
     11       8.0804     -0.00000
     12       9.2327      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1907      1.00000
      2      -5.7153      1.00000
      3      -3.7411      1.00000
      4      -0.8544      1.00000
      5       0.3665      1.00000
      6       1.8620      1.00000
      7       2.6262      0.54718
      8       3.8412     -0.00000
      9       6.1696     -0.00000
     10       6.6910     -0.00000
     11       8.0804     -0.00000
     12       9.2327      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9093      1.00000
      2      -3.8620      1.00000
      3      -2.4905      1.00000
      4      -2.3968      1.00000
      5      -0.7776      1.00000
      6       0.0579      1.00000
      7       2.4727      0.99576
      8       2.9368     -0.02777
      9       5.3199     -0.00000
     10       5.8210     -0.00000
     11       8.6710      0.00000
     12       9.1600      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9093      1.00000
      2      -3.8620      1.00000
      3      -2.4905      1.00000
      4      -2.3968      1.00000
      5      -0.7776      1.00000
      6       0.0579      1.00000
      7       2.4727      0.99576
      8       2.9368     -0.02777
      9       5.3199     -0.00000
     10       5.8210     -0.00000
     11       8.6710      0.00000
     12       9.1600      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9093      1.00000
      2      -3.8620      1.00000
      3      -2.4905      1.00000
      4      -2.3968      1.00000
      5      -0.7776      1.00000
      6       0.0579      1.00000
      7       2.4727      0.99576
      8       2.9368     -0.02777
      9       5.3199     -0.00000
     10       5.8210     -0.00000
     11       8.6710      0.00000
     12       9.1600      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0064      1.00000
      2      -8.5412      1.00000
      3      -6.5591      1.00000
      4      -3.5834      1.00000
      5      -0.3860      1.00000
      6       3.6847     -0.00000
      7       5.6829     -0.00000
      8       7.5672     -0.00000
      9       7.6211     -0.00000
     10       8.6135      0.00000
     11       8.6634      0.00000
     12       9.5601      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0064      1.00000
      2      -8.5412      1.00000
      3      -6.5591      1.00000
      4      -3.5834      1.00000
      5      -0.3860      1.00000
      6       3.6847     -0.00000
      7       5.6829     -0.00000
      8       7.5672     -0.00000
      9       7.6211     -0.00000
     10       8.6135      0.00000
     11       8.6634      0.00000
     12       9.5601      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0064      1.00000
      2      -8.5412      1.00000
      3      -6.5591      1.00000
      4      -3.5834      1.00000
      5      -0.3860      1.00000
      6       3.6847     -0.00000
      7       5.6829     -0.00000
      8       7.5672     -0.00000
      9       7.6211     -0.00000
     10       8.6135      0.00000
     11       8.6634      0.00000
     12       9.5601      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1327      1.00000
      2      -6.6588      1.00000
      3      -4.6787      1.00000
      4      -1.7044      1.00000
      5       1.3643      1.00000
      6       3.1614     -0.00066
      7       4.5674     -0.00000
      8       5.4142     -0.00000
      9       6.3423     -0.00000
     10       6.6673     -0.00000
     11       7.4205     -0.00000
     12       8.0233     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1327      1.00000
      2      -6.6588      1.00000
      3      -4.6787      1.00000
      4      -1.7044      1.00000
      5       1.3643      1.00000
      6       3.1614     -0.00066
      7       4.5674     -0.00000
      8       5.4142     -0.00000
      9       6.3423     -0.00000
     10       6.6673     -0.00000
     11       7.4205     -0.00000
     12       8.0233     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1327      1.00000
      2      -6.6588      1.00000
      3      -4.6787      1.00000
      4      -1.7044      1.00000
      5       1.3643      1.00000
      6       3.1614     -0.00066
      7       4.5674     -0.00000
      8       5.4142     -0.00000
      9       6.3423     -0.00000
     10       6.6673     -0.00000
     11       7.4205     -0.00000
     12       8.0233     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1327      1.00000
      2      -6.6588      1.00000
      3      -4.6787      1.00000
      4      -1.7044      1.00000
      5       1.3643      1.00000
      6       3.1614     -0.00066
      7       4.5674     -0.00000
      8       5.4142     -0.00000
      9       6.3423     -0.00000
     10       6.6673     -0.00000
     11       7.4205     -0.00000
     12       8.0233     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1327      1.00000
      2      -6.6588      1.00000
      3      -4.6787      1.00000
      4      -1.7044      1.00000
      5       1.3643      1.00000
      6       3.1614     -0.00066
      7       4.5674     -0.00000
      8       5.4142     -0.00000
      9       6.3423     -0.00000
     10       6.6673     -0.00000
     11       7.4205     -0.00000
     12       8.0233     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1327      1.00000
      2      -6.6588      1.00000
      3      -4.6787      1.00000
      4      -1.7044      1.00000
      5       1.3643      1.00000
      6       3.1614     -0.00066
      7       4.5674     -0.00000
      8       5.4142     -0.00000
      9       6.3423     -0.00000
     10       6.6673     -0.00000
     11       7.4205     -0.00000
     12       8.0233     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3084      1.00000
      2      -3.8285      1.00000
      3      -1.9068      1.00000
      4      -1.5593      1.00000
      5      -0.1347      1.00000
      6       1.2902      1.00000
      7       2.1127      1.00066
      8       4.1797     -0.00000
      9       4.7753     -0.00000
     10       5.8402     -0.00000
     11       7.0889     -0.00000
     12       7.8089     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3084      1.00000
      2      -3.8285      1.00000
      3      -1.9068      1.00000
      4      -1.5593      1.00000
      5      -0.1347      1.00000
      6       1.2902      1.00000
      7       2.1127      1.00066
      8       4.1797     -0.00000
      9       4.7753     -0.00000
     10       5.8402     -0.00000
     11       7.0889     -0.00000
     12       7.8089     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3084      1.00000
      2      -3.8285      1.00000
      3      -1.9068      1.00000
      4      -1.5593      1.00000
      5      -0.1347      1.00000
      6       1.2902      1.00000
      7       2.1127      1.00066
      8       4.1797     -0.00000
      9       4.7753     -0.00000
     10       5.8402     -0.00000
     11       7.0889     -0.00000
     12       7.8089     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3084      1.00000
      2      -3.8285      1.00000
      3      -1.9068      1.00000
      4      -1.5593      1.00000
      5      -0.1347      1.00000
      6       1.2902      1.00000
      7       2.1127      1.00066
      8       4.1797     -0.00000
      9       4.7753     -0.00000
     10       5.8402     -0.00000
     11       7.0889     -0.00000
     12       7.8089     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3084      1.00000
      2      -3.8285      1.00000
      3      -1.9068      1.00000
      4      -1.5593      1.00000
      5      -0.1347      1.00000
      6       1.2902      1.00000
      7       2.1127      1.00066
      8       4.1797     -0.00000
      9       4.7753     -0.00000
     10       5.8402     -0.00000
     11       7.0889     -0.00000
     12       7.8089     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3084      1.00000
      2      -3.8285      1.00000
      3      -1.9068      1.00000
      4      -1.5593      1.00000
      5      -0.1347      1.00000
      6       1.2902      1.00000
      7       2.1127      1.00066
      8       4.1797     -0.00000
      9       4.7753     -0.00000
     10       5.8402     -0.00000
     11       7.0889     -0.00000
     12       7.8089     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7856      1.00000
      2      -4.2984      1.00000
      3      -2.3408      1.00000
      4       0.4330      1.00000
      5       1.5190      1.00000
      6       1.8361      1.00000
      7       3.0915     -0.00303
      8       3.3557     -0.00000
      9       4.0944     -0.00000
     10       4.8250     -0.00000
     11       5.6587     -0.00000
     12       7.4654     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7856      1.00000
      2      -4.2984      1.00000
      3      -2.3408      1.00000
      4       0.4330      1.00000
      5       1.5190      1.00000
      6       1.8361      1.00000
      7       3.0915     -0.00303
      8       3.3557     -0.00000
      9       4.0944     -0.00000
     10       4.8250     -0.00000
     11       5.6587     -0.00000
     12       7.4654     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7856      1.00000
      2      -4.2984      1.00000
      3      -2.3408      1.00000
      4       0.4330      1.00000
      5       1.5190      1.00000
      6       1.8361      1.00000
      7       3.0915     -0.00303
      8       3.3557     -0.00000
      9       4.0944     -0.00000
     10       4.8250     -0.00000
     11       5.6587     -0.00000
     12       7.4654     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5290      1.00000
      2      -2.4700      1.00000
      3      -1.0769      1.00000
      4      -1.0236      1.00000
      5       0.5335      1.00000
      6       1.1433      1.00000
      7       1.4046      1.00000
      8       2.4614      1.00776
      9       4.2367     -0.00000
     10       4.3489     -0.00000
     11       5.0828     -0.00000
     12       6.6816     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5290      1.00000
      2      -2.4700      1.00000
      3      -1.0769      1.00000
      4      -1.0236      1.00000
      5       0.5335      1.00000
      6       1.1433      1.00000
      7       1.4046      1.00000
      8       2.4614      1.00776
      9       4.2367     -0.00000
     10       4.3489     -0.00000
     11       5.0828     -0.00000
     12       6.6816     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5290      1.00000
      2      -2.4700      1.00000
      3      -1.0769      1.00000
      4      -1.0236      1.00000
      5       0.5335      1.00000
      6       1.1433      1.00000
      7       1.4046      1.00000
      8       2.4614      1.00776
      9       4.2367     -0.00000
     10       4.3489     -0.00000
     11       5.0828     -0.00000
     12       6.6816     -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
  8.081  13.795  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.795  23.544  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.081  13.795  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.795  23.544  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
118.038 -63.034  -0.000  -0.430  -0.000  -0.000   0.030  -0.000
-63.034  33.662   0.000   0.220   0.000   0.000  -0.014   0.000
 -0.000   0.000   2.114   0.000  -0.000  -0.328  -0.000   0.000
 -0.430   0.220   0.000   1.640   0.000  -0.000  -0.253  -0.000
 -0.000   0.000  -0.000   0.000   2.114   0.000  -0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
  0.030  -0.014  -0.000  -0.253  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     29.3719: real time     29.4792
    FORNL :  cpu time      0.1791: real time      0.1804
    FORCOR:  cpu time      1.1942: real time      1.1969
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.984E-07 -.565E-07 0.158E+03   0.542E-13 0.302E-13 -.157E+03   0.117E-06 0.670E-07 -.860E+00
   0.128E-06 0.723E-07 0.551E+02   -.177E-12 -.958E-13 -.544E+02   -.216E-06 -.122E-06 -.774E+00
   -.949E-07 -.508E-07 -.551E+02   0.174E-12 0.934E-13 0.544E+02   0.193E-06 0.107E-06 0.774E+00
   0.198E-06 0.118E-06 -.158E+03   -.464E-13 -.285E-13 0.157E+03   -.194E-06 -.117E-06 0.861E+00
 -----------------------------------------------------------------------------------------------
   -.512E-06 -.288E-06 -.732E-02   0.416E-14 -.674E-15 -.284E-13   -.997E-07 -.657E-07 0.129E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.002879
      1.42873      0.82488      2.33606        -0.000000     -0.000000     -0.000454
      2.85746      1.64976      4.56992         0.000001      0.000000     -0.002041
      0.00000      0.00000      6.90580         0.000000      0.000000     -0.000384
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.006009


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98157363 eV

  energy  without entropy=      -10.98220298  energy(sigma->0) =      -10.98178341
 
 d Force = 0.3485662E-06[-0.284E-06, 0.981E-06]  d Energy =-0.2450339E-05 0.280E-05
 d Force = 0.1969654E-02[ 0.197E-02, 0.197E-02]  d Ewald  = 0.1969654E-02-0.568E-13


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


    POTLOK:  cpu time      1.1962: real time      1.1988


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.218E-06   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6594
 eigenvalue spectrum of G is  0.2623  3.0565


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    444.9153: real time    446.7784
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    53426. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1317. kBytes
   fftplans  :       3956. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:       7425. kBytes
   wavefun   :       5835. kBytes
   fock_wrk  :       2035. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    14337.379
                            User time (sec):    13298.961
                          System time (sec):     1038.419
                         Elapsed time (sec):    14397.622
  
                   Maximum memory used (kb):      268192.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       422620
                          Major page faults:            0
                 Voluntary context switches:         1161
