 vasp.6.3.2 27Jun22 (build Jan 30 2023 11:23:05) complex                        
  
 executed on             LinuxIFC date 2023.02.21  09:34:43
 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      0.1650: real time      0.1655
 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      0.7851: real time      0.7875
    SETDIJ:  cpu time      0.7953: real time      0.7973
    TRIAL :  cpu time     41.6537: real time     41.8132
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0737: real time      0.0740
    --------------------------------------------
      LOOP:  cpu time     43.3116: real time     43.4979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1014764E+02  (-0.1239355E+00)
 number of electron      12.0000000 magnetization      -0.0000068
 augmentation part       -0.1701408 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.20185226
  -exchange      EXHF   =        26.45084365
  -V(xc)+E(xc)   XCENC  =       -66.97380904
  PAW double counting   =       338.43030184     -257.68229645
  entropy T*S    EENTRO =        -0.00976850
  eigenvalues    EBANDS =       -33.67256026
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14764162 eV

  energy without entropy =      -10.13787312  energy(sigma->0) =      -10.14438545
  exchange ACFDT corr.  =        -0.01479224  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4182: real time      0.4195
    SETDIJ:  cpu time      0.7937: real time      0.7953
    TRIAL :  cpu time     41.4034: real time     41.5763
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0760: real time      0.0763
    --------------------------------------------
      LOOP:  cpu time     42.6930: real time     42.8690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1152689E+00  (-0.1571391E+00)
 number of electron      12.0000000 magnetization      -0.0000085
 augmentation part       -0.1477033 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.95763573
  -exchange      EXHF   =        26.45452454
  -V(xc)+E(xc)   XCENC  =       -66.95354713
  PAW double counting   =       496.59086286     -415.82754992
  entropy T*S    EENTRO =        -0.01011735
  eigenvalues    EBANDS =       -34.07103933
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.26291048 eV

  energy without entropy =      -10.25279312  energy(sigma->0) =      -10.25953803
  exchange ACFDT corr.  =        -0.01610401  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4221: real time      0.4233
    SETDIJ:  cpu time      0.7919: real time      0.7935
    TRIAL :  cpu time     41.4104: real time     41.5718
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0738: real time      0.0742
    --------------------------------------------
      LOOP:  cpu time     42.7000: real time     42.8646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1412455E+00  (-0.1418827E+00)
 number of electron      12.0000000 magnetization      -0.0000124
 augmentation part       -0.1244359 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.73006278
  -exchange      EXHF   =        26.46308063
  -V(xc)+E(xc)   XCENC  =       -66.92599896
  PAW double counting   =       972.78139752     -891.99900769
  entropy T*S    EENTRO =        -0.01042457
  eigenvalues    EBANDS =       -34.49469014
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.40415602 eV

  energy without entropy =      -10.39373145  energy(sigma->0) =      -10.40068116
  exchange ACFDT corr.  =        -0.01609441  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4300: real time      0.4313
    SETDIJ:  cpu time      0.7904: real time      0.7919
    TRIAL :  cpu time     41.2680: real time     41.4311
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0719: real time      0.0723
    --------------------------------------------
      LOOP:  cpu time     42.5620: real time     42.7283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1270278E+00  (-0.1181965E+00)
 number of electron      12.0000000 magnetization      -0.0000186
 augmentation part       -0.1031654 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.70786290
  -exchange      EXHF   =        26.47693980
  -V(xc)+E(xc)   XCENC  =       -66.90045382
  PAW double counting   =      2095.56225872    -2014.76465445
  entropy T*S    EENTRO =        -0.01057663
  eigenvalues    EBANDS =       -34.69822939
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.53118385 eV

  energy without entropy =      -10.52060721  energy(sigma->0) =      -10.52765830
  exchange ACFDT corr.  =        -0.01600879  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4245: real time      0.4257
    SETDIJ:  cpu time      0.7908: real time      0.7930
    TRIAL :  cpu time     41.3369: real time     41.4942
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0752: real time      0.0756
    --------------------------------------------
      LOOP:  cpu time     42.6292: real time     42.7903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1071040E+00  (-0.9851387E-01)
 number of electron      12.0000000 magnetization      -0.0000263
 augmentation part       -0.0846759 magnetization      -0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.90841806
  -exchange      EXHF   =        26.49344074
  -V(xc)+E(xc)   XCENC  =       -66.88248289
  PAW double counting   =      4258.40128938    -4177.59618633
  entropy T*S    EENTRO =        -0.01052581
  eigenvalues    EBANDS =       -34.64659679
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.63828783 eV

  energy without entropy =      -10.62776202  energy(sigma->0) =      -10.63477923
  exchange ACFDT corr.  =        -0.01579144  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4084: real time      0.4096
    SETDIJ:  cpu time      0.7897: real time      0.7912
    TRIAL :  cpu time     41.4500: real time     41.6059
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0789: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time     42.7287: real time     42.8875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8980466E-01  (-0.8059476E-01)
 number of electron      12.0000000 magnetization      -0.0000350
 augmentation part       -0.0686414 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.20363659
  -exchange      EXHF   =        26.50821447
  -V(xc)+E(xc)   XCENC  =       -66.87375109
  PAW double counting   =      7798.03846036    -7717.23369690
  entropy T*S    EENTRO =        -0.01028199
  eigenvalues    EBANDS =       -34.46439969
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.72809249 eV

  energy without entropy =      -10.71781050  energy(sigma->0) =      -10.72466516
  exchange ACFDT corr.  =        -0.01542714  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4124: real time      0.4135
    SETDIJ:  cpu time      0.7885: real time      0.7899
    TRIAL :  cpu time     41.3649: real time     41.5246
    CORREC:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0820: real time      0.0824
    --------------------------------------------
      LOOP:  cpu time     42.6495: real time     42.8121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7292897E-01  (-0.6245277E-01)
 number of electron      12.0000000 magnetization      -0.0000450
 augmentation part       -0.0544308 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.44870330
  -exchange      EXHF   =        26.51824126
  -V(xc)+E(xc)   XCENC  =       -66.87252478
  PAW double counting   =     12951.48630908   -12870.68751659
  entropy T*S    EENTRO =        -0.00988403
  eigenvalues    EBANDS =       -34.29778789
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.80102146 eV

  energy without entropy =      -10.79113743  energy(sigma->0) =      -10.79772679
  exchange ACFDT corr.  =        -0.01494103  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4192: real time      0.4204
    SETDIJ:  cpu time      0.7898: real time      0.7915
    TRIAL :  cpu time     41.4373: real time     41.5920
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0821: real time      0.0824
    --------------------------------------------
      LOOP:  cpu time     42.7301: real time     42.8880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5572584E-01  (-0.4540233E-01)
 number of electron      12.0000000 magnetization      -0.0000563
 augmentation part       -0.0416400 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.58411809
  -exchange      EXHF   =        26.52356407
  -V(xc)+E(xc)   XCENC  =       -66.87518132
  PAW double counting   =     19869.94225233   -19789.15167603
  entropy T*S    EENTRO =        -0.00937211
  eigenvalues    EBANDS =       -34.21294698
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85674730 eV

  energy without entropy =      -10.84737518  energy(sigma->0) =      -10.85362326
  exchange ACFDT corr.  =        -0.01437275  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4082: real time      0.4094
    SETDIJ:  cpu time      0.7904: real time      0.7918
    TRIAL :  cpu time     41.4208: real time     41.5839
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0774: real time      0.0777
    --------------------------------------------
      LOOP:  cpu time     42.6983: real time     42.8644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3991785E-01  (-0.3091257E-01)
 number of electron      12.0000000 magnetization      -0.0000685
 augmentation part       -0.0303448 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.64529997
  -exchange      EXHF   =        26.52655156
  -V(xc)+E(xc)   XCENC  =       -66.87812547
  PAW double counting   =     28569.99454960   -28489.21158656
  entropy T*S    EENTRO =        -0.00878097
  eigenvalues    EBANDS =       -34.18462494
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.89666515 eV

  energy without entropy =      -10.88788418  energy(sigma->0) =      -10.89373816
  exchange ACFDT corr.  =        -0.01375593  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4120: real time      0.4132
    SETDIJ:  cpu time      0.7920: real time      0.7935
    TRIAL :  cpu time     41.3158: real time     41.4683
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0759: real time      0.0762
    --------------------------------------------
      LOOP:  cpu time     42.5972: real time     42.7528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2674156E-01  (-0.1937293E-01)
 number of electron      12.0000000 magnetization      -0.0000811
 augmentation part       -0.0209532 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.70076578
  -exchange      EXHF   =        26.52969839
  -V(xc)+E(xc)   XCENC  =       -66.87939824
  PAW double counting   =     38708.81508258   -38628.03799735
  entropy T*S    EENTRO =        -0.00814648
  eigenvalues    EBANDS =       -34.15248808
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92340670 eV

  energy without entropy =      -10.91526022  energy(sigma->0) =      -10.92069121
  exchange ACFDT corr.  =        -0.01408763  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4085: real time      0.4097
    SETDIJ:  cpu time      0.7899: real time      0.7917
    TRIAL :  cpu time     41.2694: real time     41.4170
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time     42.5474: real time     42.6984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1643901E-01  (-0.1103799E-01)
 number of electron      12.0000000 magnetization      -0.0000933
 augmentation part       -0.0137285 magnetization      -0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.78036948
  -exchange      EXHF   =        26.53381788
  -V(xc)+E(xc)   XCENC  =       -66.87910570
  PAW double counting   =     49392.63444307   -49311.86113860
  entropy T*S    EENTRO =        -0.00750270
  eigenvalues    EBANDS =       -34.09058916
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93984571 eV

  energy without entropy =      -10.93234301  energy(sigma->0) =      -10.93734481
  exchange ACFDT corr.  =        -0.01319308  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4122: real time      0.4134
    SETDIJ:  cpu time      0.7886: real time      0.7902
    TRIAL :  cpu time     41.3627: real time     41.5137
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0726: real time      0.0730
    --------------------------------------------
      LOOP:  cpu time     42.6377: real time     42.7919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9152886E-02  (-0.5711877E-02)
 number of electron      12.0000000 magnetization      -0.0001049
 augmentation part       -0.0085923 magnetization      -0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.86505174
  -exchange      EXHF   =        26.53823149
  -V(xc)+E(xc)   XCENC  =       -66.87839071
  PAW double counting   =     59459.17083250   -59378.40051034
  entropy T*S    EENTRO =        -0.00687519
  eigenvalues    EBANDS =       -34.01784986
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94899859 eV

  energy without entropy =      -10.94212340  energy(sigma->0) =      -10.94670686
  exchange ACFDT corr.  =        -0.01252827  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7918: real time      0.7935
    TRIAL :  cpu time     41.4121: real time     41.5639
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0724: real time      0.0728
    --------------------------------------------
      LOOP:  cpu time     42.6871: real time     42.8421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4627535E-02  (-0.2722641E-02)
 number of electron      12.0000000 magnetization      -0.0001157
 augmentation part       -0.0051986 magnetization      -0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.93115783
  -exchange      EXHF   =        26.54216558
  -V(xc)+E(xc)   XCENC  =       -66.87810778
  PAW double counting   =     67950.78194122   -67870.01422456
  entropy T*S    EENTRO =        -0.00627955
  eigenvalues    EBANDS =       -33.95861032
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95362613 eV

  energy without entropy =      -10.94734658  energy(sigma->0) =      -10.95153294
  exchange ACFDT corr.  =        -0.01167805  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4089: real time      0.4100
    SETDIJ:  cpu time      0.7910: real time      0.7926
    TRIAL :  cpu time     41.0065: real time     41.1512
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0719: real time      0.0722
    --------------------------------------------
      LOOP:  cpu time     42.2798: real time     42.4276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2156308E-02  (-0.1236602E-02)
 number of electron      12.0000000 magnetization      -0.0001255
 augmentation part       -0.0031096 magnetization      -0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.97679588
  -exchange      EXHF   =        26.54544543
  -V(xc)+E(xc)   XCENC  =       -66.87832778
  PAW double counting   =     74395.33658364   -74314.57100596
  entropy T*S    EENTRO =        -0.00572464
  eigenvalues    EBANDS =       -33.91664510
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95578244 eV

  energy without entropy =      -10.95005780  energy(sigma->0) =      -10.95387422
  exchange ACFDT corr.  =        -0.01089104  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4075: real time      0.4087
    SETDIJ:  cpu time      0.7905: real time      0.7921
    TRIAL :  cpu time     40.9413: real time     41.0853
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0719: real time      0.0723
    --------------------------------------------
      LOOP:  cpu time     42.2127: real time     42.3600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9682229E-03  (-0.5917613E-03)
 number of electron      12.0000000 magnetization      -0.0001342
 augmentation part       -0.0019313 magnetization      -0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.01282975
  -exchange      EXHF   =        26.54829936
  -V(xc)+E(xc)   XCENC  =       -66.87866682
  PAW double counting   =     78786.50648450   -78705.74271982
  entropy T*S    EENTRO =        -0.00521515
  eigenvalues    EBANDS =       -33.88283624
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95675066 eV

  energy without entropy =      -10.95153551  energy(sigma->0) =      -10.95501228
  exchange ACFDT corr.  =        -0.01017061  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4091: real time      0.4102
    SETDIJ:  cpu time      0.7902: real time      0.7918
    TRIAL :  cpu time     40.7921: real time     40.9350
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0718: real time      0.0722
    --------------------------------------------
      LOOP:  cpu time     42.0647: real time     42.2107

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4769837E-03  (-0.3464676E-03)
 number of electron      12.0000000 magnetization      -0.0001421
 augmentation part       -0.0013453 magnetization      -0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.04628683
  -exchange      EXHF   =        26.55094201
  -V(xc)+E(xc)   XCENC  =       -66.87881390
  PAW double counting   =     81427.91351459   -81347.15089746
  entropy T*S    EENTRO =        -0.00475239
  eigenvalues    EBANDS =       -33.85171367
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95722764 eV

  energy without entropy =      -10.95247525  energy(sigma->0) =      -10.95564351
  exchange ACFDT corr.  =        -0.00951621  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4080: real time      0.4092
    SETDIJ:  cpu time      0.7924: real time      0.7941
    TRIAL :  cpu time     40.7841: real time     40.9276
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0717: real time      0.0721
    --------------------------------------------
      LOOP:  cpu time     42.0578: real time     42.2045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2973342E-03  (-0.2510460E-03)
 number of electron      12.0000000 magnetization      -0.0001489
 augmentation part       -0.0011230 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.07717790
  -exchange      EXHF   =        26.55340208
  -V(xc)+E(xc)   XCENC  =       -66.87873077
  PAW double counting   =     82789.22938380   -82708.46744634
  entropy T*S    EENTRO =        -0.00433485
  eigenvalues    EBANDS =       -33.82344621
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95752498 eV

  energy without entropy =      -10.95319012  energy(sigma->0) =      -10.95608003
  exchange ACFDT corr.  =        -0.00892459  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4089: real time      0.4100
    SETDIJ:  cpu time      0.7919: real time      0.7936
    TRIAL :  cpu time     40.8390: real time     40.9912
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0722: real time      0.0726
    --------------------------------------------
      LOOP:  cpu time     42.1135: real time     42.2690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2270493E-03  (-0.2014248E-03)
 number of electron      12.0000000 magnetization      -0.0001549
 augmentation part       -0.0011046 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.10391743
  -exchange      EXHF   =        26.55565263
  -V(xc)+E(xc)   XCENC  =       -66.87851556
  PAW double counting   =     83322.23655549   -83241.47498013
  entropy T*S    EENTRO =        -0.00395920
  eigenvalues    EBANDS =       -33.79945493
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95775203 eV

  energy without entropy =      -10.95379283  energy(sigma->0) =      -10.95643229
  exchange ACFDT corr.  =        -0.00839117  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4078: real time      0.4090
    SETDIJ:  cpu time      0.7903: real time      0.7917
    TRIAL :  cpu time     40.8137: real time     40.9685
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0724: real time      0.0727
    --------------------------------------------
      LOOP:  cpu time     42.0856: real time     42.2434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1866449E-03  (-0.1636738E-03)
 number of electron      12.0000000 magnetization      -0.0001599
 augmentation part       -0.0011849 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.12683710
  -exchange      EXHF   =        26.55768541
  -V(xc)+E(xc)   XCENC  =       -66.87826384
  PAW double counting   =     83384.88396350   -83304.12248257
  entropy T*S    EENTRO =        -0.00362147
  eigenvalues    EBANDS =       -33.77928763
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95793867 eV

  energy without entropy =      -10.95431720  energy(sigma->0) =      -10.95673152
  exchange ACFDT corr.  =        -0.00791040  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4077: real time      0.4089
    SETDIJ:  cpu time      0.7901: real time      0.7915
    TRIAL :  cpu time     40.7535: real time     40.9044
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0724: real time      0.0727
    --------------------------------------------
      LOOP:  cpu time     42.0252: real time     42.1791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1529901E-03  (-0.1312152E-03)
 number of electron      12.0000000 magnetization      -0.0001641
 augmentation part       -0.0012994 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.14739459
  -exchange      EXHF   =        26.55950396
  -V(xc)+E(xc)   XCENC  =       -66.87802321
  PAW double counting   =     83220.72883132   -83139.96726672
  entropy T*S    EENTRO =        -0.00331777
  eigenvalues    EBANDS =       -33.76136371
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95809166 eV

  energy without entropy =      -10.95477389  energy(sigma->0) =      -10.95698574
  exchange ACFDT corr.  =        -0.00747676  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4085: real time      0.4097
    SETDIJ:  cpu time      0.7947: real time      0.7961
    TRIAL :  cpu time     40.8480: real time     40.9970
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0728: real time      0.0732
    --------------------------------------------
      LOOP:  cpu time     42.1255: real time     42.2775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1232184E-03  (-0.1041934E-03)
 number of electron      12.0000000 magnetization      -0.0001675
 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   =      -510.16631674
  -exchange      EXHF   =        26.56111796
  -V(xc)+E(xc)   XCENC  =       -66.87780397
  PAW double counting   =     82977.25494515   -82896.49337675
  entropy T*S    EENTRO =        -0.00304449
  eigenvalues    EBANDS =       -33.74470552
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95821488 eV

  energy without entropy =      -10.95517039  energy(sigma->0) =      -10.95720005
  exchange ACFDT corr.  =        -0.00708527  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4077: real time      0.4089
    SETDIJ:  cpu time      0.7931: real time      0.7947
    TRIAL :  cpu time     40.8698: real time     41.0159
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0724: real time      0.0727
    --------------------------------------------
      LOOP:  cpu time     42.1445: real time     42.2937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9822736E-04  (-0.8275405E-04)
 number of electron      12.0000000 magnetization      -0.0001702
 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   =      -510.18357163
  -exchange      EXHF   =        26.56254929
  -V(xc)+E(xc)   XCENC  =       -66.87759961
  PAW double counting   =     82736.63367446   -82655.87203268
  entropy T*S    EENTRO =        -0.00279831
  eigenvalues    EBANDS =       -33.72953119
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95831311 eV

  energy without entropy =      -10.95551480  energy(sigma->0) =      -10.95738034
  exchange ACFDT corr.  =        -0.00673153  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4076: real time      0.4088
    SETDIJ:  cpu time      0.7903: real time      0.7923
    TRIAL :  cpu time     40.8767: real time     41.0202
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0723: real time      0.0726
    --------------------------------------------
      LOOP:  cpu time     42.1484: real time     42.2954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7838128E-04  (-0.6641487E-04)
 number of electron      12.0000000 magnetization      -0.0001723
 augmentation part       -0.0015733 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.19907607
  -exchange      EXHF   =        26.56382347
  -V(xc)+E(xc)   XCENC  =       -66.87740559
  PAW double counting   =     82538.71408278   -82457.95245579
  entropy T*S    EENTRO =        -0.00257623
  eigenvalues    EBANDS =       -33.71580473
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95839149 eV

  energy without entropy =      -10.95581526  energy(sigma->0) =      -10.95753275
  exchange ACFDT corr.  =        -0.00641163  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4084: real time      0.4096
    SETDIJ:  cpu time      0.7921: real time      0.7937
    TRIAL :  cpu time     40.9189: real time     41.0675
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0725: real time      0.0729
    --------------------------------------------
      LOOP:  cpu time     42.1935: real time     42.3451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6311174E-04  (-0.5391254E-04)
 number of electron      12.0000000 magnetization      -0.0001737
 augmentation part       -0.0016202 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.21302658
  -exchange      EXHF   =        26.56495977
  -V(xc)+E(xc)   XCENC  =       -66.87722610
  PAW double counting   =     82392.68168430   -82311.92002410
  entropy T*S    EENTRO =        -0.00237563
  eigenvalues    EBANDS =       -33.70348843
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95845460 eV

  energy without entropy =      -10.95607897  energy(sigma->0) =      -10.95766272
  exchange ACFDT corr.  =        -0.00612207  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4087: real time      0.4100
    SETDIJ:  cpu time      0.7909: real time      0.7925
    TRIAL :  cpu time     40.8897: real time     41.0378
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0719: real time      0.0728
    --------------------------------------------
      LOOP:  cpu time     42.1626: real time     42.3144

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5136306E-04  (-0.4423339E-04)
 number of electron      12.0000000 magnetization      -0.0001746
 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   =      -510.22564655
  -exchange      EXHF   =        26.56597053
  -V(xc)+E(xc)   XCENC  =       -66.87706552
  PAW double counting   =     82296.12225115   -82215.36061259
  entropy T*S    EENTRO =        -0.00219425
  eigenvalues    EBANDS =       -33.69227010
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95850596 eV

  energy without entropy =      -10.95631172  energy(sigma->0) =      -10.95777455
  exchange ACFDT corr.  =        -0.00585981  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4077: real time      0.4090
    SETDIJ:  cpu time      0.7913: real time      0.7930
    TRIAL :  cpu time     40.9159: real time     41.0606
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0727: real time      0.0731
    --------------------------------------------
      LOOP:  cpu time     42.1892: real time     42.3373

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4217086E-04  (-0.3655684E-04)
 number of electron      12.0000000 magnetization      -0.0001749
 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   =      -510.23698869
  -exchange      EXHF   =        26.56686931
  -V(xc)+E(xc)   XCENC  =       -66.87692236
  PAW double counting   =     82239.19165112   -82158.43004572
  entropy T*S    EENTRO =        -0.00203014
  eigenvalues    EBANDS =       -33.68216031
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95854814 eV

  energy without entropy =      -10.95651800  energy(sigma->0) =      -10.95787142
  exchange ACFDT corr.  =        -0.00562217  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4081: real time      0.4093
    SETDIJ:  cpu time      0.7906: real time      0.7922
    TRIAL :  cpu time     40.7485: real time     40.8939
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0717: real time      0.0720
    --------------------------------------------
      LOOP:  cpu time     42.0204: real time     42.1689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3483706E-04  (-0.3038794E-04)
 number of electron      12.0000000 magnetization      -0.0001746
 augmentation part       -0.0016720 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.24708218
  -exchange      EXHF   =        26.56766553
  -V(xc)+E(xc)   XCENC  =       -66.87679622
  PAW double counting   =     82208.39159880   -82127.63001102
  entropy T*S    EENTRO =        -0.00188154
  eigenvalues    EBANDS =       -33.67317050
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95858297 eV

  energy without entropy =      -10.95670143  energy(sigma->0) =      -10.95795579
  exchange ACFDT corr.  =        -0.00540681  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4073: real time      0.4085
    SETDIJ:  cpu time      0.7900: real time      0.7916
    TRIAL :  cpu time     40.6970: real time     40.8445
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0720: real time      0.0724
    --------------------------------------------
      LOOP:  cpu time     41.9678: real time     42.1184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2885766E-04  (-0.2567567E-04)
 number of electron      12.0000000 magnetization      -0.0001740
 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   =      -510.25639680
  -exchange      EXHF   =        26.56838444
  -V(xc)+E(xc)   XCENC  =       -66.87667941
  PAW double counting   =     82192.05536024   -82111.29380064
  entropy T*S    EENTRO =        -0.00174702
  eigenvalues    EBANDS =       -33.66484087
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95861183 eV

  energy without entropy =      -10.95686481  energy(sigma->0) =      -10.95802949
  exchange ACFDT corr.  =        -0.00521159  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4082: real time      0.4094
    SETDIJ:  cpu time      0.7924: real time      0.7940
    TRIAL :  cpu time     40.6991: real time     40.8483
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0721: real time      0.0725
    --------------------------------------------
      LOOP:  cpu time     41.9733: real time     42.1257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2360786E-04  (-0.2422824E-04)
 number of electron      12.0000000 magnetization      -0.0001728
 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   =      -510.26435272
  -exchange      EXHF   =        26.56900567
  -V(xc)+E(xc)   XCENC  =       -66.87658164
  PAW double counting   =     82182.33411615   -82101.57256966
  entropy T*S    EENTRO =        -0.00162505
  eigenvalues    EBANDS =       -33.65774897
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95863544 eV

  energy without entropy =      -10.95701039  energy(sigma->0) =      -10.95809375
  exchange ACFDT corr.  =        -0.00503469  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4074: real time      0.4086
    SETDIJ:  cpu time      0.7911: real time      0.7926
    TRIAL :  cpu time     40.7051: real time     40.8588
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0716: real time      0.0720
    --------------------------------------------
      LOOP:  cpu time     41.9769: real time     42.1335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1769582E-04  (-0.3486739E-04)
 number of electron      12.0000000 magnetization      -0.0001716
 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   =      -510.27196508
  -exchange      EXHF   =        26.56961587
  -V(xc)+E(xc)   XCENC  =       -66.87646778
  PAW double counting   =     82174.93170454   -82094.17018219
  entropy T*S    EENTRO =        -0.00151488
  eigenvalues    EBANDS =       -33.65097619
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95865313 eV

  energy without entropy =      -10.95713826  energy(sigma->0) =      -10.95814817
  exchange ACFDT corr.  =        -0.00487427  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4071: real time      0.4083
    SETDIJ:  cpu time      0.7907: real time      0.7922
    TRIAL :  cpu time     40.7348: real time     40.8874
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0723: real time      0.0727
    --------------------------------------------
      LOOP:  cpu time     42.0064: real time     42.1620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6428908E-05  (-0.8677881E-04)
 number of electron      12.0000000 magnetization      -0.0001696
 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   =      -510.27995152
  -exchange      EXHF   =        26.57003934
  -V(xc)+E(xc)   XCENC  =       -66.87642919
  PAW double counting   =     82168.51302349   -82087.75149604
  entropy T*S    EENTRO =        -0.00141444
  eigenvalues    EBANDS =       -33.64357351
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95865956 eV

  energy without entropy =      -10.95724512  energy(sigma->0) =      -10.95818808
  exchange ACFDT corr.  =        -0.00472917  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4096: real time      0.4107
    SETDIJ:  cpu time      0.7915: real time      0.7929
    TRIAL :  cpu time     40.7789: real time     40.9319
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0718: real time      0.0721
    --------------------------------------------
      LOOP:  cpu time     42.0531: real time     42.2092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1619079E-04  (-0.2302269E-03)
 number of electron      12.0000000 magnetization      -0.0001678
 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   =      -510.27763893
  -exchange      EXHF   =        26.57064299
  -V(xc)+E(xc)   XCENC  =       -66.87625135
  PAW double counting   =     82162.43506001   -82081.67353943
  entropy T*S    EENTRO =        -0.00132444
  eigenvalues    EBANDS =       -33.64674499
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95864337 eV

  energy without entropy =      -10.95731894  energy(sigma->0) =      -10.95820189
  exchange ACFDT corr.  =        -0.00459722  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4075: real time      0.4087
    SETDIJ:  cpu time      0.7925: real time      0.7940
    TRIAL :  cpu time     40.7357: real time     40.8881
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0728: real time      0.0732
    --------------------------------------------
      LOOP:  cpu time     42.0100: real time     42.1654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5268154E-04  (-0.5011178E-03)
 number of electron      12.0000000 magnetization      -0.0001659
 augmentation part       -0.0016875 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.30835095
  -exchange      EXHF   =        26.57083409
  -V(xc)+E(xc)   XCENC  =       -66.87635846
  PAW double counting   =     82158.10200687   -82077.34048049
  entropy T*S    EENTRO =        -0.00124185
  eigenvalues    EBANDS =       -33.61616007
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95859069 eV

  energy without entropy =      -10.95734884  energy(sigma->0) =      -10.95817674
  exchange ACFDT corr.  =        -0.00447832  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4089: real time      0.4100
    SETDIJ:  cpu time      0.7904: real time      0.7919
    TRIAL :  cpu time     40.7110: real time     40.8615
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0730: real time      0.0734
    --------------------------------------------
      LOOP:  cpu time     41.9849: real time     42.1383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7461799E-04  (-0.8006633E-03)
 number of electron      12.0000000 magnetization      -0.0001635
 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   =      -510.25067178
  -exchange      EXHF   =        26.57136776
  -V(xc)+E(xc)   XCENC  =       -66.87605083
  PAW double counting   =     82153.49706980   -82072.73553724
  entropy T*S    EENTRO =        -0.00116692
  eigenvalues    EBANDS =       -33.67469468
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95851607 eV

  energy without entropy =      -10.95734915  energy(sigma->0) =      -10.95812710
  exchange ACFDT corr.  =        -0.00437026  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4081: real time      0.4092
    SETDIJ:  cpu time      0.7901: real time      0.7916
    TRIAL :  cpu time     40.6848: real time     40.8367
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0734: real time      0.0738
    --------------------------------------------
      LOOP:  cpu time     41.9579: real time     42.1128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4606469E-04  (-0.9301924E-03)
 number of electron      12.0000000 magnetization      -0.0001603
 augmentation part       -0.0016899 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.36353211
  -exchange      EXHF   =        26.57160541
  -V(xc)+E(xc)   XCENC  =       -66.87626327
  PAW double counting   =     82151.63176875   -82070.87025345
  entropy T*S    EENTRO =        -0.00110098
  eigenvalues    EBANDS =       -33.56187116
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95847001 eV

  energy without entropy =      -10.95736903  energy(sigma->0) =      -10.95810301
  exchange ACFDT corr.  =        -0.00427113  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7907: real time      0.7921
    TRIAL :  cpu time     40.8225: real time     40.9740
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0730: real time      0.0733
    --------------------------------------------
      LOOP:  cpu time     42.0974: real time     42.2519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2980476E-04  (-0.7550064E-03)
 number of electron      12.0000000 magnetization      -0.0001588
 augmentation part       -0.0016870 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.20945231
  -exchange      EXHF   =        26.57170050
  -V(xc)+E(xc)   XCENC  =       -66.87603573
  PAW double counting   =     82147.76701708   -82067.00545875
  entropy T*S    EENTRO =        -0.00103660
  eigenvalues    EBANDS =       -33.71641239
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95849981 eV

  energy without entropy =      -10.95746322  energy(sigma->0) =      -10.95815428
  exchange ACFDT corr.  =        -0.00418462  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4086: real time      0.4098
    SETDIJ:  cpu time      0.7926: real time      0.7940
    TRIAL :  cpu time     40.8907: real time     41.0427
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0737: real time      0.0741
    --------------------------------------------
      LOOP:  cpu time     42.1671: real time     42.3221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8840998E-04  (-0.4267534E-03)
 number of electron      12.0000000 magnetization      -0.0001542
 augmentation part       -0.0016924 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.37906025
  -exchange      EXHF   =        26.57226163
  -V(xc)+E(xc)   XCENC  =       -66.87602416
  PAW double counting   =     82148.28646238   -82067.52493711
  entropy T*S    EENTRO =        -0.00098410
  eigenvalues    EBANDS =       -33.54749686
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95858822 eV

  energy without entropy =      -10.95760412  energy(sigma->0) =      -10.95826019
  exchange ACFDT corr.  =        -0.00410042  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4071: real time      0.4083
    SETDIJ:  cpu time      0.7907: real time      0.7921
    TRIAL :  cpu time     40.8578: real time     41.0105
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0734: real time      0.0737
    --------------------------------------------
      LOOP:  cpu time     42.1305: real time     42.2862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6750010E-04  (-0.2462248E-03)
 number of electron      12.0000000 magnetization      -0.0001512
 augmentation part       -0.0016876 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.26548982
  -exchange      EXHF   =        26.57219884
  -V(xc)+E(xc)   XCENC  =       -66.87606293
  PAW double counting   =     82145.05024979   -82064.28872021
  entropy T*S    EENTRO =        -0.00093306
  eigenvalues    EBANDS =       -33.66109005
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95865572 eV

  energy without entropy =      -10.95772267  energy(sigma->0) =      -10.95834470
  exchange ACFDT corr.  =        -0.00403097  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4088: real time      0.4099
    SETDIJ:  cpu time      0.7904: real time      0.7920
    TRIAL :  cpu time     40.8877: real time     41.0394
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0734: real time      0.0737
    --------------------------------------------
      LOOP:  cpu time     42.1619: real time     42.3166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1073261E-04  (-0.2502903E-03)
 number of electron      12.0000000 magnetization      -0.0001487
 augmentation part       -0.0016897 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.31470250
  -exchange      EXHF   =        26.57263869
  -V(xc)+E(xc)   XCENC  =       -66.87588993
  PAW double counting   =     82145.80353237   -82065.04201120
  entropy T*S    EENTRO =        -0.00088865
  eigenvalues    EBANDS =       -33.61254359
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95866645 eV

  energy without entropy =      -10.95777781  energy(sigma->0) =      -10.95837024
  exchange ACFDT corr.  =        -0.00396413  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7904: real time      0.7918
    TRIAL :  cpu time     40.8817: real time     41.0365
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0731: real time      0.0735
    --------------------------------------------
      LOOP:  cpu time     42.1561: real time     42.3139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4646775E-05  (-0.2019285E-03)
 number of electron      12.0000000 magnetization      -0.0001454
 augmentation part       -0.0016891 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.33037523
  -exchange      EXHF   =        26.57275635
  -V(xc)+E(xc)   XCENC  =       -66.87592579
  PAW double counting   =     82144.91600598   -82064.15448354
  entropy T*S    EENTRO =        -0.00084933
  eigenvalues    EBANDS =       -33.59700298
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95867110 eV

  energy without entropy =      -10.95782178  energy(sigma->0) =      -10.95838799
  exchange ACFDT corr.  =        -0.00390549  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4069: real time      0.4080
    SETDIJ:  cpu time      0.7927: real time      0.7942
    TRIAL :  cpu time     40.8880: real time     41.0401
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0732: real time      0.0735
    --------------------------------------------
      LOOP:  cpu time     42.1624: real time     42.3174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4575485E-04  (-0.4644050E-04)
 number of electron      12.0000000 magnetization      -0.0001421
 augmentation part       -0.0016882 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.31238319
  -exchange      EXHF   =        26.57295942
  -V(xc)+E(xc)   XCENC  =       -66.87587118
  PAW double counting   =     82144.94034987   -82064.17883265
  entropy T*S    EENTRO =        -0.00081358
  eigenvalues    EBANDS =       -33.61533255
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95871686 eV

  energy without entropy =      -10.95790328  energy(sigma->0) =      -10.95844566
  exchange ACFDT corr.  =        -0.00385353  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4082: real time      0.4094
    SETDIJ:  cpu time      0.7908: real time      0.7923
    TRIAL :  cpu time     40.9743: real time     41.1180
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0733: real time      0.0736
    --------------------------------------------
      LOOP:  cpu time     42.2480: real time     42.3948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2108628E-04  (-0.1235744E-04)
 number of electron      12.0000000 magnetization      -0.0001392
 augmentation part       -0.0016882 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.31611492
  -exchange      EXHF   =        26.57311877
  -V(xc)+E(xc)   XCENC  =       -66.87583681
  PAW double counting   =     82145.06291719   -82064.30139813
  entropy T*S    EENTRO =        -0.00078113
  eigenvalues    EBANDS =       -33.61185323
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95873794 eV

  energy without entropy =      -10.95795681  energy(sigma->0) =      -10.95847757
  exchange ACFDT corr.  =        -0.00380621  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4080: real time      0.4091
    SETDIJ:  cpu time      0.7924: real time      0.7939
    TRIAL :  cpu time     40.8472: real time     40.9902
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0732: real time      0.0735
    --------------------------------------------
      LOOP:  cpu time     42.1224: real time     42.2683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7936810E-06  (-0.2091092E-04)
 number of electron      12.0000000 magnetization      -0.0001363
 augmentation part       -0.0016880 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.32811344
  -exchange      EXHF   =        26.57325123
  -V(xc)+E(xc)   XCENC  =       -66.87582148
  PAW double counting   =     82144.87760246   -82064.11608314
  entropy T*S    EENTRO =        -0.00075211
  eigenvalues    EBANDS =       -33.60003440
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95873715 eV

  energy without entropy =      -10.95798504  energy(sigma->0) =      -10.95848645
  exchange ACFDT corr.  =        -0.00376319  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4085: real time      0.4097
    SETDIJ:  cpu time      0.7917: real time      0.7932
    TRIAL :  cpu time     40.8248: real time     40.9674
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.7876: real time     40.9409
    CHARGE:  cpu time      0.0726: real time      0.0729
    --------------------------------------------
      LOOP:  cpu time     82.8868: real time     83.1858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4164718E-05  (-0.9616499E-05)
 number of electron      12.0000000 magnetization      -0.0001333
 augmentation part       -0.0016878 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.32505067
  -exchange      EXHF   =        26.57349749
  -V(xc)+E(xc)   XCENC  =       -66.87578448
  PAW double counting   =     82144.92519156   -82064.16367543
  entropy T*S    EENTRO =        -0.00072599
  eigenvalues    EBANDS =       -33.60330724
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95874131 eV

  energy without entropy =      -10.95801533  energy(sigma->0) =      -10.95849932
  exchange ACFDT corr.  =        -0.00372473  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   3.7527


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2911       2 -70.2877       3 -70.2876       4 -70.2910
 
 
 
 E-fermi :   2.6022     XC(G=0):  -4.7733     alpha+bet : -8.1680

 Fermi energy:         2.6021521849

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2219      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       4.4919     -0.00000
      8       6.5177     -0.00000
      9       6.6951     -0.00000
     10      10.7580      0.00000
     11      10.9248      0.00000
     12      15.6893      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7543      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      0.06192
      7       4.8823     -0.00000
      8       6.8988     -0.00000
      9       7.0649     -0.00000
     10      10.7680      0.00000
     11      11.1723      0.00000
     12      11.3035      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.7543      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      0.06192
      7       4.8823     -0.00000
      8       6.8988     -0.00000
      9       7.0648     -0.00000
     10      10.7691      0.00000
     11      11.1972      0.00000
     12      11.3054      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.7543      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      0.06192
      7       4.8823     -0.00000
      8       6.8988     -0.00000
      9       7.0649     -0.00000
     10      10.7681      0.00000
     11      11.1724      0.00000
     12      11.3033      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3499      1.00000
      2      -8.0912      1.00000
      3      -5.9886      1.00000
      4      -3.1820      1.00000
      5       0.0709      1.00000
      6       3.8871     -0.00000
      7       5.5017     -0.00000
      8       6.2348     -0.00000
      9       6.7808     -0.00000
     10       8.0738      0.00000
     11       8.2590      0.00000
     12       8.7035      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.3499      1.00000
      2      -8.0912      1.00000
      3      -5.9886      1.00000
      4      -3.1820      1.00000
      5       0.0709      1.00000
      6       3.8871     -0.00000
      7       5.5017     -0.00000
      8       6.2348     -0.00000
      9       6.7808     -0.00000
     10       8.0738      0.00000
     11       8.2590      0.00000
     12       8.7035      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.3499      1.00000
      2      -8.0912      1.00000
      3      -5.9886      1.00000
      4      -3.1820      1.00000
      5       0.0709      1.00000
      6       3.8871     -0.00000
      7       5.5017     -0.00000
      8       6.2348     -0.00000
      9       6.7808     -0.00000
     10       8.0738      0.00000
     11       8.2590      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      -3.6375      1.00000
      4      -0.9043      1.00000
      5       0.5299      1.00000
      6       1.8508      1.00000
      7       2.6211      0.41983
      8       3.9449     -0.00000
      9       6.0580     -0.00000
     10       6.6028     -0.00000
     11       8.0364     -0.00000
     12       9.7792      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      -3.6375      1.00000
      4      -0.9043      1.00000
      5       0.5299      1.00000
      6       1.8508      1.00000
      7       2.6211      0.41991
      8       3.9449     -0.00000
      9       6.0580     -0.00000
     10       6.6028     -0.00000
     11       8.0365     -0.00000
     12       9.5018      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      -3.6375      1.00000
      4      -0.9043      1.00000
      5       0.5299      1.00000
      6       1.8508      1.00000
      7       2.6211      0.41985
      8       3.9449     -0.00000
      9       6.0580     -0.00000
     10       6.6028     -0.00000
     11       8.0365     -0.00000
     12       9.6342      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7344      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       2.4031      1.02498
      8       2.8652     -0.03447
      9       5.3309     -0.00000
     10       5.8038     -0.00000
     11       8.5460      0.00000
     12       9.1422      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7344      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       2.4031      1.02498
      8       2.8652     -0.03447
      9       5.3309     -0.00000
     10       5.8038     -0.00000
     11       8.5460      0.00000
     12       9.4286      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7344      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       2.4031      1.02498
      8       2.8652     -0.03447
      9       5.3309     -0.00000
     10       5.8038     -0.00000
     11       8.5460      0.00000
     12       9.5827      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8185      1.00000
      2      -8.5610      1.00000
      3      -6.4592      1.00000
      4      -3.6560      1.00000
      5      -0.3849      1.00000
      6       3.5486     -0.00000
      7       5.6343     -0.00000
      8       7.5654     -0.00000
      9       7.6205     -0.00000
     10       8.7414      0.00000
     11       8.7946      0.00000
     12       9.5409      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8185      1.00000
      2      -8.5610      1.00000
      3      -6.4592      1.00000
      4      -3.6560      1.00000
      5      -0.3849      1.00000
      6       3.5486     -0.00000
      7       5.6343     -0.00000
      8       7.5654     -0.00000
      9       7.6205     -0.00000
     10       8.7414      0.00000
     11       8.7946      0.00000
     12       9.5409      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8185      1.00000
      2      -8.5610      1.00000
      3      -6.4592      1.00000
      4      -3.6560      1.00000
      5      -0.3849      1.00000
      6       3.5486     -0.00000
      7       5.6343     -0.00000
      8       7.5654     -0.00000
      9       7.6205     -0.00000
     10       8.7458      0.00000
     11       8.7902      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      -6.6792      1.00000
      3      -4.5763      1.00000
      4      -1.7732      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       6.7619     -0.00000
     11       7.4121     -0.00000
     12       7.9928     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.9431      1.00000
      2      -6.6792      1.00000
      3      -4.5763      1.00000
      4      -1.7732      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       6.7619     -0.00000
     11       7.4121     -0.00000
     12       7.9928     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.9431      1.00000
      2      -6.6792      1.00000
      3      -4.5763      1.00000
      4      -1.7732      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       6.7619     -0.00000
     11       7.4121     -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      -6.6792      1.00000
      3      -4.5763      1.00000
      4      -1.7732      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       6.7619     -0.00000
     11       7.4121     -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      -6.6792      1.00000
      3      -4.5763      1.00000
      4      -1.7732      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       6.7619     -0.00000
     11       7.4121     -0.00000
     12       7.9928     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.9431      1.00000
      2      -6.6792      1.00000
      3      -4.5763      1.00000
      4      -1.7732      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       6.7619     -0.00000
     11       7.4121     -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       1.2509      1.00000
      7       2.1857      1.00597
      8       4.2038     -0.00000
      9       4.7253     -0.00000
     10       5.9722     -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      -1.3666      1.00000
      5      -0.1633      1.00000
      6       1.2509      1.00000
      7       2.1857      1.00597
      8       4.2038     -0.00000
      9       4.7253     -0.00000
     10       5.9722     -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      -1.3666      1.00000
      5      -0.1633      1.00000
      6       1.2509      1.00000
      7       2.1857      1.00597
      8       4.2038     -0.00000
      9       4.7253     -0.00000
     10       5.9722     -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      -1.3666      1.00000
      5      -0.1633      1.00000
      6       1.2509      1.00000
      7       2.1857      1.00597
      8       4.2038     -0.00000
      9       4.7253     -0.00000
     10       5.9722     -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      -1.3666      1.00000
      5      -0.1633      1.00000
      6       1.2509      1.00000
      7       2.1857      1.00597
      8       4.2038     -0.00000
      9       4.7253     -0.00000
     10       5.9722     -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      -1.3666      1.00000
      5      -0.1633      1.00000
      6       1.2509      1.00000
      7       2.1857      1.00597
      8       4.2038     -0.00000
      9       4.7253     -0.00000
     10       5.9722     -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      -5.5936      1.00000
      2      -4.3200      1.00000
      3      -2.2368      1.00000
      4       0.3967      1.00000
      5       1.6879      1.00000
      6       2.0113      1.00012
      7       3.0777     -0.00202
      8       3.3335     -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      -5.5936      1.00000
      2      -4.3200      1.00000
      3      -2.2368      1.00000
      4       0.3967      1.00000
      5       1.6879      1.00000
      6       2.0113      1.00012
      7       3.0777     -0.00202
      8       3.3335     -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      -5.5936      1.00000
      2      -4.3200      1.00000
      3      -2.2368      1.00000
      4       0.3967      1.00000
      5       1.6879      1.00000
      6       2.0113      1.00012
      7       3.0777     -0.00202
      8       3.3335     -0.00000
      9       4.0927     -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      -2.3514      1.00000
      2      -2.2565      1.00000
      3      -1.1032      1.00000
      4      -1.0369      1.00000
      5       0.6330      1.00000
      6       1.3284      1.00000
      7       1.5066      1.00000
      8       2.4276      1.00756
      9       4.1934     -0.00000
     10       4.2923     -0.00000
     11       5.1315     -0.00000
     12       6.6957     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.3514      1.00000
      2      -2.2565      1.00000
      3      -1.1032      1.00000
      4      -1.0369      1.00000
      5       0.6330      1.00000
      6       1.3284      1.00000
      7       1.5066      1.00000
      8       2.4276      1.00757
      9       4.1934     -0.00000
     10       4.2923     -0.00000
     11       5.1315     -0.00000
     12       6.6957     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.3514      1.00000
      2      -2.2565      1.00000
      3      -1.1032      1.00000
      4      -1.0369      1.00000
      5       0.6330      1.00000
      6       1.3284      1.00000
      7       1.5066      1.00000
      8       2.4276      1.00756
      9       4.1934     -0.00000
     10       4.2923     -0.00000
     11       5.1315     -0.00000
     12       6.6957     -0.00000
 Fermi energy:         2.6021521849

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2219      1.00000
      2      -9.9679      1.00000
      3      -7.8687      1.00000
      4      -5.0817      1.00000
      5      -1.7700      1.00000
      6       2.3081      1.02791
      7       4.4918     -0.00000
      8       6.5178     -0.00000
      9       6.6949     -0.00000
     10      10.7578      0.00000
     11      10.9248      0.00000
     12      15.6870      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7543      1.00000
      2      -9.4993      1.00000
      3      -7.3992      1.00000
      4      -4.6062      1.00000
      5      -1.3077      1.00000
      6       2.7344      0.06265
      7       4.8822     -0.00000
      8       6.8988     -0.00000
      9       7.0647     -0.00000
     10      10.7655      0.00000
     11      11.1992      0.00000
     12      11.2788      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.7543      1.00000
      2      -9.4993      1.00000
      3      -7.3992      1.00000
      4      -4.6062      1.00000
      5      -1.3077      1.00000
      6       2.7344      0.06265
      7       4.8822     -0.00000
      8       6.8988     -0.00000
      9       7.0647     -0.00000
     10      10.7659      0.00000
     11      11.2182      0.00000
     12      11.2596      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.7543      1.00000
      2      -9.4993      1.00000
      3      -7.3992      1.00000
      4      -4.6062      1.00000
      5      -1.3077      1.00000
      6       2.7344      0.06265
      7       4.8822     -0.00000
      8       6.8988     -0.00000
      9       7.0648     -0.00000
     10      10.7644      0.00000
     11      11.1514      0.00000
     12      11.3277      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3499      1.00000
      2      -8.0913      1.00000
      3      -5.9886      1.00000
      4      -3.1821      1.00000
      5       0.0708      1.00000
      6       3.8870     -0.00000
      7       5.5017     -0.00000
      8       6.2348     -0.00000
      9       6.7808     -0.00000
     10       8.0738      0.00000
     11       8.2589      0.00000
     12       8.7034      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.3499      1.00000
      2      -8.0913      1.00000
      3      -5.9886      1.00000
      4      -3.1821      1.00000
      5       0.0708      1.00000
      6       3.8870     -0.00000
      7       5.5017     -0.00000
      8       6.2348     -0.00000
      9       6.7808     -0.00000
     10       8.0738      0.00000
     11       8.2589      0.00000
     12       8.7034      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.3499      1.00000
      2      -8.0913      1.00000
      3      -5.9886      1.00000
      4      -3.1821      1.00000
      5       0.0708      1.00000
      6       3.8870     -0.00000
      7       5.5017     -0.00000
      8       6.2348     -0.00000
      9       6.7808     -0.00000
     10       8.0738      0.00000
     11       8.2589      0.00000
     12       8.7034      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0004      1.00000
      2      -5.7361      1.00000
      3      -3.6376      1.00000
      4      -0.9043      1.00000
      5       0.5299      1.00000
      6       1.8508      1.00000
      7       2.6209      0.42055
      8       3.9449     -0.00000
      9       6.0568     -0.00000
     10       6.6027     -0.00000
     11       8.0364     -0.00000
     12       9.2283      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0004      1.00000
      2      -5.7361      1.00000
      3      -3.6376      1.00000
      4      -0.9043      1.00000
      5       0.5299      1.00000
      6       1.8508      1.00000
      7       2.6209      0.42050
      8       3.9449     -0.00000
      9       6.0568     -0.00000
     10       6.6027     -0.00000
     11       8.0365     -0.00000
     12       9.5733      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0004      1.00000
      2      -5.7361      1.00000
      3      -3.6376      1.00000
      4      -0.9043      1.00000
      5       0.5299      1.00000
      6       1.8508      1.00000
      7       2.6209      0.42054
      8       3.9449     -0.00000
      9       6.0568     -0.00000
     10       6.6027     -0.00000
     11       8.0366     -0.00000
     12       9.2280      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7344      1.00000
      2      -3.6499      1.00000
      3      -2.5149      1.00000
      4      -2.4103      1.00000
      5      -0.6772      1.00000
      6       0.1531      1.00000
      7       2.4030      1.02504
      8       2.8652     -0.03448
      9       5.3308     -0.00000
     10       5.8037     -0.00000
     11       8.5459      0.00000
     12       9.4976      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7344      1.00000
      2      -3.6499      1.00000
      3      -2.5149      1.00000
      4      -2.4102      1.00000
      5      -0.6772      1.00000
      6       0.1531      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       9.4328      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7344      1.00000
      2      -3.6499      1.00000
      3      -2.5149      1.00000
      4      -2.4103      1.00000
      5      -0.6772      1.00000
      6       0.1531      1.00000
      7       2.4030      1.02504
      8       2.8652     -0.03448
      9       5.3308     -0.00000
     10       5.8037     -0.00000
     11       8.5459      0.00000
     12       9.4089      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8185      1.00000
      2      -8.5610      1.00000
      3      -6.4593      1.00000
      4      -3.6561      1.00000
      5      -0.3851      1.00000
      6       3.5483     -0.00000
      7       5.6343     -0.00000
      8       7.5654     -0.00000
      9       7.6204     -0.00000
     10       8.7404      0.00000
     11       8.7945      0.00000
     12       9.5409      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8185      1.00000
      2      -8.5610      1.00000
      3      -6.4593      1.00000
      4      -3.6561      1.00000
      5      -0.3851      1.00000
      6       3.5483     -0.00000
      7       5.6343     -0.00000
      8       7.5654     -0.00000
      9       7.6204     -0.00000
     10       8.7404      0.00000
     11       8.7945      0.00000
     12       9.5409      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8185      1.00000
      2      -8.5610      1.00000
      3      -6.4593      1.00000
      4      -3.6561      1.00000
      5      -0.3851      1.00000
      6       3.5483     -0.00000
      7       5.6343     -0.00000
      8       7.5654     -0.00000
      9       7.6204     -0.00000
     10       8.7404      0.00000
     11       8.7945      0.00000
     12       9.5409      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.9432      1.00000
      2      -6.6793      1.00000
      3      -4.5763      1.00000
      4      -1.7733      1.00000
      5       1.3782      1.00000
      6       3.3299     -0.00000
      7       4.5377     -0.00000
      8       5.3394     -0.00000
      9       6.4363     -0.00000
     10       6.7619     -0.00000
     11       7.4121     -0.00000
     12       7.9928     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.9432      1.00000
      2      -6.6793      1.00000
      3      -4.5763      1.00000
      4      -1.7733      1.00000
      5       1.3782      1.00000
      6       3.3299     -0.00000
      7       4.5377     -0.00000
      8       5.3394     -0.00000
      9       6.4363     -0.00000
     10       6.7619     -0.00000
     11       7.4121     -0.00000
     12       7.9928     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.9432      1.00000
      2      -6.6793      1.00000
      3      -4.5763      1.00000
      4      -1.7733      1.00000
      5       1.3782      1.00000
      6       3.3299     -0.00000
      7       4.5377     -0.00000
      8       5.3394     -0.00000
      9       6.4363     -0.00000
     10       6.7619     -0.00000
     11       7.4121     -0.00000
     12       7.9928     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.9432      1.00000
      2      -6.6793      1.00000
      3      -4.5763      1.00000
      4      -1.7733      1.00000
      5       1.3782      1.00000
      6       3.3299     -0.00000
      7       4.5377     -0.00000
      8       5.3394     -0.00000
      9       6.4363     -0.00000
     10       6.7619     -0.00000
     11       7.4121     -0.00000
     12       7.9928     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.9432      1.00000
      2      -6.6793      1.00000
      3      -4.5763      1.00000
      4      -1.7733      1.00000
      5       1.3782      1.00000
      6       3.3299     -0.00000
      7       4.5377     -0.00000
      8       5.3394     -0.00000
      9       6.4363     -0.00000
     10       6.7619     -0.00000
     11       7.4121     -0.00000
     12       7.9928     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.9432      1.00000
      2      -6.6793      1.00000
      3      -4.5763      1.00000
      4      -1.7733      1.00000
      5       1.3782      1.00000
      6       3.3299     -0.00000
      7       4.5377     -0.00000
      8       5.3394     -0.00000
      9       6.4363     -0.00000
     10       6.7619     -0.00000
     11       7.4121     -0.00000
     12       7.9928     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1163      1.00000
      2      -3.8499      1.00000
      3      -1.8030      1.00000
      4      -1.3667      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       7.7697     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1163      1.00000
      2      -3.8499      1.00000
      3      -1.8030      1.00000
      4      -1.3667      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       7.7697     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.1163      1.00000
      2      -3.8499      1.00000
      3      -1.8030      1.00000
      4      -1.3667      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       7.7697     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1163      1.00000
      2      -3.8499      1.00000
      3      -1.8030      1.00000
      4      -1.3667      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       7.7697     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1163      1.00000
      2      -3.8499      1.00000
      3      -1.8030      1.00000
      4      -1.3667      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       7.7697     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.1163      1.00000
      2      -3.8499      1.00000
      3      -1.8030      1.00000
      4      -1.3667      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       7.7697     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5936      1.00000
      2      -4.3201      1.00000
      3      -2.2369      1.00000
      4       0.3967      1.00000
      5       1.6878      1.00000
      6       2.0113      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      -4.3201      1.00000
      3      -2.2369      1.00000
      4       0.3967      1.00000
      5       1.6878      1.00000
      6       2.0113      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      -5.5937      1.00000
      2      -4.3201      1.00000
      3      -2.2369      1.00000
      4       0.3967      1.00000
      5       1.6878      1.00000
      6       2.0113      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      -2.3514      1.00000
      2      -2.2566      1.00000
      3      -1.1033      1.00000
      4      -1.0369      1.00000
      5       0.6330      1.00000
      6       1.3284      1.00000
      7       1.5065      1.00000
      8       2.4276      1.00760
      9       4.1933     -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      -2.3514      1.00000
      2      -2.2566      1.00000
      3      -1.1033      1.00000
      4      -1.0369      1.00000
      5       0.6330      1.00000
      6       1.3284      1.00000
      7       1.5065      1.00000
      8       2.4276      1.00760
      9       4.1933     -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      -2.3514      1.00000
      2      -2.2566      1.00000
      3      -1.1033      1.00000
      4      -1.0369      1.00000
      5       0.6330      1.00000
      6       1.3284      1.00000
      7       1.5065      1.00000
      8       2.4276      1.00760
      9       4.1933     -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  33.713   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     29.9179: real time     30.0240
    FORNL :  cpu time      0.1785: real time      0.1798
    FORCOR:  cpu time      1.1971: real time      1.1997
    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
 -----------------------------------------------------------------------------------------------
   -.677E-06 0.565E-06 0.156E+03   0.418E-13 0.242E-13 -.155E+03   0.209E-05 -.413E-06 -.922E+00
   -.178E-05 -.657E-06 0.525E+02   -.128E-12 -.808E-13 -.519E+02   0.133E-05 0.998E-08 -.167E+00
   0.922E-07 -.127E-05 -.525E+02   0.130E-12 0.805E-13 0.519E+02   0.474E-06 0.181E-05 0.167E+00
   -.449E-06 0.313E-05 -.156E+03   -.397E-13 -.246E-13 0.155E+03   -.289E-06 -.326E-05 0.922E+00
 -----------------------------------------------------------------------------------------------
   -.241E-05 0.220E-05 0.126E-03   0.416E-14 -.674E-15 -.284E-13   0.360E-05 -.185E-05 -.390E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000002      0.000001      0.007218
      1.42873      0.82488      2.33311        -0.000000     -0.000000      0.417552
      2.85746      1.64976      4.66621         0.000000      0.000000     -0.417850
      0.00000      0.00000      6.99932        -0.000002     -0.000001     -0.006920
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.000086


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.95874131 eV

  energy  without entropy=      -10.95801533  energy(sigma->0) =      -10.95849932
 


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


    POTLOK:  cpu time      1.1982: real time      1.2012


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.843E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      0.6699: real time      0.7969
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0182: real time      0.0183
    POTLOK:  cpu time      1.2002: real time      1.2032
    EDDIAG:  cpu time     40.6527: real time     40.8030
    CHARGE:  cpu time      0.0736: real time      0.0740
 writing wavefunctions
     LOOP+:  cpu time   1976.4324: real time   1983.9147


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


    POTLOK:  cpu time      0.4083: real time      0.4097
    SETDIJ:  cpu time      0.7899: real time      0.7923
    TRIAL :  cpu time     40.8520: real time     40.9961
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0738: real time      0.0742
    --------------------------------------------
      LOOP:  cpu time     42.1272: real time     42.2762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6947269E-03  (-0.3830244E-02)
 number of electron      12.0000000 magnetization      -0.0001149
 augmentation part       -0.0018271 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.70769229
  -Hartree energ DENC   =      -511.25718104
  -exchange      EXHF   =        26.57413258
  -V(xc)+E(xc)   XCENC  =       -66.87568165
  PAW double counting   =     82049.04489731   -81968.28360440
  entropy T*S    EENTRO =        -0.00170996
  eigenvalues    EBANDS =       -33.77611294
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95804242 eV

  energy without entropy =      -10.95633246  energy(sigma->0) =      -10.95747244
  exchange ACFDT corr.  =        -0.00408779  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7909: real time      0.7925
    TRIAL :  cpu time     40.8956: real time     41.0418
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0736: real time      0.0740
    --------------------------------------------
      LOOP:  cpu time     42.1709: real time     42.3203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3152985E-02  (-0.3068585E-02)
 number of electron      12.0000000 magnetization      -0.0001123
 augmentation part       -0.0018052 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.70769229
  -Hartree energ DENC   =      -511.45955972
  -exchange      EXHF   =        26.57416611
  -V(xc)+E(xc)   XCENC  =       -66.87583841
  PAW double counting   =     82050.42732333   -81969.66600642
  entropy T*S    EENTRO =        -0.00181265
  eigenvalues    EBANDS =       -33.57669579
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96119541 eV

  energy without entropy =      -10.95938275  energy(sigma->0) =      -10.96059119
  exchange ACFDT corr.  =        -0.00414098  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4084: real time      0.4096
    SETDIJ:  cpu time      0.7893: real time      0.7909
    TRIAL :  cpu time     40.8497: real time     40.9931
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     42.1232: real time     42.2698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2298053E-02  (-0.1542519E-02)
 number of electron      12.0000000 magnetization      -0.0001093
 augmentation part       -0.0017900 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.70769229
  -Hartree energ DENC   =      -511.55044683
  -exchange      EXHF   =        26.57394433
  -V(xc)+E(xc)   XCENC  =       -66.87609801
  PAW double counting   =     82050.95722821   -81970.19588304
  entropy T*S    EENTRO =        -0.00187193
  eigenvalues    EBANDS =       -33.48755090
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96349346 eV

  energy without entropy =      -10.96162153  energy(sigma->0) =      -10.96286948
  exchange ACFDT corr.  =        -0.00420216  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4092: real time      0.4103
    SETDIJ:  cpu time      0.7895: real time      0.7913
    TRIAL :  cpu time     40.9744: real time     41.1178
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0739: real time      0.0742
    --------------------------------------------
      LOOP:  cpu time     42.2485: real time     42.3952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1138611E-02  (-0.7749809E-03)
 number of electron      12.0000000 magnetization      -0.0001063
 augmentation part       -0.0017789 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.70769229
  -Hartree energ DENC   =      -511.45720720
  -exchange      EXHF   =        26.57372678
  -V(xc)+E(xc)   XCENC  =       -66.87630932
  PAW double counting   =     82051.29961325   -81970.53826285
  entropy T*S    EENTRO =        -0.00186979
  eigenvalues    EBANDS =       -33.58144625
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96463207 eV

  energy without entropy =      -10.96276228  energy(sigma->0) =      -10.96400881
  exchange ACFDT corr.  =        -0.00423623  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4089: real time      0.4101
    SETDIJ:  cpu time      0.7900: real time      0.7916
    TRIAL :  cpu time     40.9911: real time     41.1350
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     42.2663: real time     42.4133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5775861E-03  (-0.4092391E-03)
 number of electron      12.0000000 magnetization      -0.0001034
 augmentation part       -0.0017704 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.70769229
  -Hartree energ DENC   =      -511.32624132
  -exchange      EXHF   =        26.57391904
  -V(xc)+E(xc)   XCENC  =       -66.87632571
  PAW double counting   =     82054.39896759   -81973.63764256
  entropy T*S    EENTRO =        -0.00182042
  eigenvalues    EBANDS =       -33.71314233
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96520966 eV

  energy without entropy =      -10.96338923  energy(sigma->0) =      -10.96460285
  exchange ACFDT corr.  =        -0.00422625  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4075: real time      0.4086
    SETDIJ:  cpu time      0.7896: real time      0.7916
    TRIAL :  cpu time     40.8302: real time     40.9731
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0738: real time      0.0742
    --------------------------------------------
      LOOP:  cpu time     42.1026: real time     42.2490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3103831E-03  (-0.2334838E-03)
 number of electron      12.0000000 magnetization      -0.0001007
 augmentation part       -0.0017638 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.70769229
  -Hartree energ DENC   =      -511.28718569
  -exchange      EXHF   =        26.57463175
  -V(xc)+E(xc)   XCENC  =       -66.87612057
  PAW double counting   =     82061.05047832   -81980.28921265
  entropy T*S    EENTRO =        -0.00175445
  eigenvalues    EBANDS =       -33.75341622
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96552004 eV

  energy without entropy =      -10.96376559  energy(sigma->0) =      -10.96493522
  exchange ACFDT corr.  =        -0.00417909  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4075: real time      0.4086
    SETDIJ:  cpu time      0.7915: real time      0.7932
    TRIAL :  cpu time     40.8399: real time     40.9835
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     42.1146: real time     42.2614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1808897E-03  (-0.1360891E-03)
 number of electron      12.0000000 magnetization      -0.0000983
 augmentation part       -0.0017572 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.70769229
  -Hartree energ DENC   =      -511.34307922
  -exchange      EXHF   =        26.57557157
  -V(xc)+E(xc)   XCENC  =       -66.87581260
  PAW double counting   =     82070.31320785   -81989.55195242
  entropy T*S    EENTRO =        -0.00169920
  eigenvalues    EBANDS =       -33.69900710
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96570093 eV

  energy without entropy =      -10.96400173  energy(sigma->0) =      -10.96513453
  exchange ACFDT corr.  =        -0.00411767  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4078: real time      0.4090
    SETDIJ:  cpu time      0.7936: real time      0.7953
    TRIAL :  cpu time     40.9778: real time     41.1229
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0739: real time      0.0743
    --------------------------------------------
      LOOP:  cpu time     42.2546: real time     42.4030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1060588E-03  (-0.7961738E-04)
 number of electron      12.0000000 magnetization      -0.0000961
 augmentation part       -0.0017492 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.70769229
  -Hartree energ DENC   =      -511.42072547
  -exchange      EXHF   =        26.57628335
  -V(xc)+E(xc)   XCENC  =       -66.87557282
  PAW double counting   =     82081.26727392   -82000.50600443
  entropy T*S    EENTRO =        -0.00166660
  eigenvalues    EBANDS =       -33.62248778
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96580699 eV

  energy without entropy =      -10.96414039  energy(sigma->0) =      -10.96525146
  exchange ACFDT corr.  =        -0.00406465  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4079: real time      0.4090
    SETDIJ:  cpu time      0.7898: real time      0.7916
    TRIAL :  cpu time     40.9600: real time     41.1045
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0745: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     42.2338: real time     42.3816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6424605E-04  (-0.5197063E-04)
 number of electron      12.0000000 magnetization      -0.0000941
 augmentation part       -0.0017400 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.70769229
  -Hartree energ DENC   =      -511.45957671
  -exchange      EXHF   =        26.57651980
  -V(xc)+E(xc)   XCENC  =       -66.87548992
  PAW double counting   =     82093.38081397   -82012.61955058
  entropy T*S    EENTRO =        -0.00165351
  eigenvalues    EBANDS =       -33.58404664
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96587124 eV

  energy without entropy =      -10.96421772  energy(sigma->0) =      -10.96532006
  exchange ACFDT corr.  =        -0.00403060  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4072: real time      0.4084
    SETDIJ:  cpu time      0.7903: real time      0.7920
    TRIAL :  cpu time     40.7962: real time     40.9396
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0740: real time      0.0744
    --------------------------------------------
      LOOP:  cpu time     42.0693: real time     42.2158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4290160E-04  (-0.3248815E-04)
 number of electron      12.0000000 magnetization      -0.0000921
 augmentation part       -0.0017307 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.70769229
  -Hartree energ DENC   =      -511.44979136
  -exchange      EXHF   =        26.57636400
  -V(xc)+E(xc)   XCENC  =       -66.87553681
  PAW double counting   =     82105.53622255   -82024.77493000
  entropy T*S    EENTRO =        -0.00164974
  eigenvalues    EBANDS =       -33.59371445
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96591414 eV

  energy without entropy =      -10.96426440  energy(sigma->0) =      -10.96536422
  exchange ACFDT corr.  =        -0.00401325  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4095: real time      0.4106
    SETDIJ:  cpu time      0.7897: real time      0.7915
    TRIAL :  cpu time     40.9834: real time     41.1296
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     42.2583: real time     42.4078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2610457E-04  (-0.1730196E-04)
 number of electron      12.0000000 magnetization      -0.0000903
 augmentation part       -0.0017228 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.70769229
  -Hartree energ DENC   =      -511.42077798
  -exchange      EXHF   =        26.57610067
  -V(xc)+E(xc)   XCENC  =       -66.87562058
  PAW double counting   =     82116.95207305   -82036.19073875
  entropy T*S    EENTRO =        -0.00164655
  eigenvalues    EBANDS =       -33.62245236
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96594024 eV

  energy without entropy =      -10.96429369  energy(sigma->0) =      -10.96539139
  exchange ACFDT corr.  =        -0.00400398  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4089: real time      0.4102
    SETDIJ:  cpu time      0.7894: real time      0.7911
    TRIAL :  cpu time     40.9372: real time     41.0810
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0740: real time      0.0744
    --------------------------------------------
      LOOP:  cpu time     42.2111: real time     42.3582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1378268E-04  (-0.9066660E-05)
 number of electron      12.0000000 magnetization      -0.0000884
 augmentation part       -0.0017169 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.70769229
  -Hartree energ DENC   =      -511.40348782
  -exchange      EXHF   =        26.57596373
  -V(xc)+E(xc)   XCENC  =       -66.87566589
  PAW double counting   =     82126.99200331   -82046.23066436
  entropy T*S    EENTRO =        -0.00164066
  eigenvalues    EBANDS =       -33.63958189
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96595402 eV

  energy without entropy =      -10.96431336  energy(sigma->0) =      -10.96540714
  exchange ACFDT corr.  =        -0.00399536  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4087: real time      0.4099
    SETDIJ:  cpu time      0.7901: real time      0.7917
    TRIAL :  cpu time     40.9881: real time     41.1351
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.7719: real time     40.9146
    CHARGE:  cpu time      0.0738: real time      0.0741
    --------------------------------------------
      LOOP:  cpu time     83.0342: real time     83.3270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7338609E-05  (-0.4886564E-05)
 number of electron      12.0000000 magnetization      -0.0000866
 augmentation part       -0.0017126 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.70769229
  -Hartree energ DENC   =      -511.40512620
  -exchange      EXHF   =        26.57610617
  -V(xc)+E(xc)   XCENC  =       -66.87565858
  PAW double counting   =     82135.63680111   -82054.87548998
  entropy T*S    EENTRO =        -0.00163297
  eigenvalues    EBANDS =       -33.63796787
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96596136 eV

  energy without entropy =      -10.96432840  energy(sigma->0) =      -10.96541704
  exchange ACFDT corr.  =        -0.00398474  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0674


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2925       2 -70.2839       3 -70.2895       4 -70.2962
 
 
 
 E-fermi :   2.6117     XC(G=0):  -4.7739     alpha+bet : -8.1680

 Fermi energy:         2.6116717061

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2399      1.00000
      2      -9.9397      1.00000
      3      -7.8919      1.00000
      4      -5.0797      1.00000
      5      -1.7749      1.00000
      6       2.3199      1.02914
      7       4.4885     -0.00000
      8       6.5245     -0.00000
      9       6.6861     -0.00000
     10      10.7500      0.00000
     11      10.9306      0.00000
     12      15.6673      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7723      1.00000
      2      -9.4710      1.00000
      3      -7.4226      1.00000
      4      -4.6043      1.00000
      5      -1.3130      1.00000
      6       2.7453      0.05394
      7       4.8789     -0.00000
      8       6.9050     -0.00000
      9       7.0564     -0.00000
     10      10.7497      0.00000
     11      11.1453      0.00000
     12      11.3367      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.7723      1.00000
      2      -9.4710      1.00000
      3      -7.4226      1.00000
      4      -4.6043      1.00000
      5      -1.3130      1.00000
      6       2.7453      0.05394
      7       4.8789     -0.00000
      8       6.9050     -0.00000
      9       7.0564     -0.00000
     10      10.7497      0.00000
     11      11.1464      0.00000
     12      11.3367      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.7723      1.00000
      2      -9.4710      1.00000
      3      -7.4226      1.00000
      4      -4.6043      1.00000
      5      -1.3130      1.00000
      6       2.7453      0.05394
      7       4.8789     -0.00000
      8       6.9050     -0.00000
      9       7.0564     -0.00000
     10      10.7497      0.00000
     11      11.1453      0.00000
     12      11.3367      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3680      1.00000
      2      -8.0625      1.00000
      3      -6.0123      1.00000
      4      -3.1804      1.00000
      5       0.0648      1.00000
      6       3.8933     -0.00000
      7       5.4939     -0.00000
      8       6.2251     -0.00000
      9       6.8095     -0.00000
     10       8.0757      0.00000
     11       8.2481      0.00000
     12       8.6879      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.3680      1.00000
      2      -8.0625      1.00000
      3      -6.0123      1.00000
      4      -3.1804      1.00000
      5       0.0648      1.00000
      6       3.8933     -0.00000
      7       5.4939     -0.00000
      8       6.2251     -0.00000
      9       6.8095     -0.00000
     10       8.0757      0.00000
     11       8.2481      0.00000
     12       8.6879      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.3680      1.00000
      2      -8.0625      1.00000
      3      -6.0123      1.00000
      4      -3.1804      1.00000
      5       0.0648      1.00000
      6       3.8933     -0.00000
      7       5.4939     -0.00000
      8       6.2251     -0.00000
      9       6.8095     -0.00000
     10       8.0757      0.00000
     11       8.2481      0.00000
     12       8.6879      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0186      1.00000
      2      -5.7064      1.00000
      3      -3.6612      1.00000
      4      -0.9031      1.00000
      5       0.5150      1.00000
      6       1.8715      1.00000
      7       2.6223      0.45239
      8       3.9205     -0.00000
      9       6.0649     -0.00000
     10       6.6063     -0.00000
     11       8.0322     -0.00000
     12       9.5481      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0186      1.00000
      2      -5.7064      1.00000
      3      -3.6612      1.00000
      4      -0.9031      1.00000
      5       0.5150      1.00000
      6       1.8715      1.00000
      7       2.6222      0.45243
      8       3.9205     -0.00000
      9       6.0649     -0.00000
     10       6.6063     -0.00000
     11       8.0322     -0.00000
     12       9.2817      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0186      1.00000
      2      -5.7064      1.00000
      3      -3.6612      1.00000
      4      -0.9031      1.00000
      5       0.5150      1.00000
      6       1.8715      1.00000
      7       2.6223      0.45240
      8       3.9205     -0.00000
      9       6.0649     -0.00000
     10       6.6063     -0.00000
     11       8.0322     -0.00000
     12       9.3237      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7477      1.00000
      2      -3.6738      1.00000
      3      -2.4826      1.00000
      4      -2.3828      1.00000
      5      -0.6980      1.00000
      6       0.1286      1.00000
      7       2.4063      1.02768
      8       2.8657     -0.03514
      9       5.3260     -0.00000
     10       5.7993     -0.00000
     11       8.5515      0.00000
     12       9.1272      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7477      1.00000
      2      -3.6738      1.00000
      3      -2.4826      1.00000
      4      -2.3828      1.00000
      5      -0.6980      1.00000
      6       0.1285      1.00000
      7       2.4063      1.02768
      8       2.8657     -0.03514
      9       5.3260     -0.00000
     10       5.7993     -0.00000
     11       8.5515      0.00000
     12       9.2376      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7477      1.00000
      2      -3.6738      1.00000
      3      -2.4826      1.00000
      4      -2.3828      1.00000
      5      -0.6980      1.00000
      6       0.1285      1.00000
      7       2.4063      1.02768
      8       2.8657     -0.03514
      9       5.3260     -0.00000
     10       5.7993     -0.00000
     11       8.5515      0.00000
     12       9.4959      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8365      1.00000
      2      -8.5325      1.00000
      3      -6.4828      1.00000
      4      -3.6544      1.00000
      5      -0.3908      1.00000
      6       3.5575     -0.00000
      7       5.6313     -0.00000
      8       7.5656     -0.00000
      9       7.6153     -0.00000
     10       8.7269      0.00000
     11       8.7750      0.00000
     12       9.5670      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8365      1.00000
      2      -8.5325      1.00000
      3      -6.4828      1.00000
      4      -3.6544      1.00000
      5      -0.3908      1.00000
      6       3.5575     -0.00000
      7       5.6313     -0.00000
      8       7.5656     -0.00000
      9       7.6153     -0.00000
     10       8.7269      0.00000
     11       8.7750      0.00000
     12       9.5670      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8365      1.00000
      2      -8.5325      1.00000
      3      -6.4828      1.00000
      4      -3.6544      1.00000
      5      -0.3908      1.00000
      6       3.5575     -0.00000
      7       5.6313     -0.00000
      8       7.5656     -0.00000
      9       7.6153     -0.00000
     10       8.7269      0.00000
     11       8.7750      0.00000
     12       9.5668      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.9613      1.00000
      2      -6.6500      1.00000
      3      -4.6000      1.00000
      4      -1.7715      1.00000
      5       1.3722      1.00000
      6       3.3125     -0.00000
      7       4.5659     -0.00000
      8       5.3458     -0.00000
      9       6.4158     -0.00000
     10       6.7541     -0.00000
     11       7.4049     -0.00000
     12       8.0166     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.9613      1.00000
      2      -6.6500      1.00000
      3      -4.6000      1.00000
      4      -1.7715      1.00000
      5       1.3722      1.00000
      6       3.3125     -0.00000
      7       4.5659     -0.00000
      8       5.3458     -0.00000
      9       6.4158     -0.00000
     10       6.7541     -0.00000
     11       7.4049     -0.00000
     12       8.0166     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.9613      1.00000
      2      -6.6500      1.00000
      3      -4.6000      1.00000
      4      -1.7715      1.00000
      5       1.3722      1.00000
      6       3.3125     -0.00000
      7       4.5659     -0.00000
      8       5.3458     -0.00000
      9       6.4158     -0.00000
     10       6.7541     -0.00000
     11       7.4049     -0.00000
     12       8.0166     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.9613      1.00000
      2      -6.6500      1.00000
      3      -4.6000      1.00000
      4      -1.7715      1.00000
      5       1.3722      1.00000
      6       3.3125     -0.00000
      7       4.5659     -0.00000
      8       5.3458     -0.00000
      9       6.4158     -0.00000
     10       6.7541     -0.00000
     11       7.4049     -0.00000
     12       8.0166     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.9613      1.00000
      2      -6.6500      1.00000
      3      -4.6000      1.00000
      4      -1.7715      1.00000
      5       1.3722      1.00000
      6       3.3125     -0.00000
      7       4.5659     -0.00000
      8       5.3458     -0.00000
      9       6.4158     -0.00000
     10       6.7541     -0.00000
     11       7.4049     -0.00000
     12       8.0166     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.9613      1.00000
      2      -6.6500      1.00000
      3      -4.6000      1.00000
      4      -1.7715      1.00000
      5       1.3722      1.00000
      6       3.3125     -0.00000
      7       4.5659     -0.00000
      8       5.3458     -0.00000
      9       6.4158     -0.00000
     10       6.7541     -0.00000
     11       7.4049     -0.00000
     12       8.0166     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1346      1.00000
      2      -3.8194      1.00000
      3      -1.8245      1.00000
      4      -1.3858      1.00000
      5      -0.1354      1.00000
      6       1.2508      1.00000
      7       2.1675      1.00371
      8       4.1949     -0.00000
      9       4.7285     -0.00000
     10       5.9589     -0.00000
     11       7.0787     -0.00000
     12       7.7792     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1346      1.00000
      2      -3.8194      1.00000
      3      -1.8245      1.00000
      4      -1.3858      1.00000
      5      -0.1354      1.00000
      6       1.2508      1.00000
      7       2.1675      1.00371
      8       4.1949     -0.00000
      9       4.7285     -0.00000
     10       5.9589     -0.00000
     11       7.0787     -0.00000
     12       7.7792     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.1346      1.00000
      2      -3.8194      1.00000
      3      -1.8245      1.00000
      4      -1.3858      1.00000
      5      -0.1354      1.00000
      6       1.2508      1.00000
      7       2.1675      1.00371
      8       4.1949     -0.00000
      9       4.7285     -0.00000
     10       5.9589     -0.00000
     11       7.0787     -0.00000
     12       7.7792     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1346      1.00000
      2      -3.8194      1.00000
      3      -1.8245      1.00000
      4      -1.3858      1.00000
      5      -0.1354      1.00000
      6       1.2508      1.00000
      7       2.1675      1.00371
      8       4.1949     -0.00000
      9       4.7285     -0.00000
     10       5.9589     -0.00000
     11       7.0787     -0.00000
     12       7.7792     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1346      1.00000
      2      -3.8194      1.00000
      3      -1.8245      1.00000
      4      -1.3858      1.00000
      5      -0.1354      1.00000
      6       1.2508      1.00000
      7       2.1675      1.00371
      8       4.1949     -0.00000
      9       4.7285     -0.00000
     10       5.9589     -0.00000
     11       7.0787     -0.00000
     12       7.7792     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.1346      1.00000
      2      -3.8194      1.00000
      3      -1.8245      1.00000
      4      -1.3858      1.00000
      5      -0.1354      1.00000
      6       1.2508      1.00000
      7       2.1675      1.00371
      8       4.1949     -0.00000
      9       4.7285     -0.00000
     10       5.9589     -0.00000
     11       7.0787     -0.00000
     12       7.7792     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6120      1.00000
      2      -4.2895      1.00000
      3      -2.2598      1.00000
      4       0.3982      1.00000
      5       1.6747      1.00000
      6       1.9926      1.00006
      7       3.1013     -0.00145
      8       3.3611     -0.00000
      9       4.0921     -0.00000
     10       4.8959     -0.00000
     11       5.7261     -0.00000
     12       7.3560     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6120      1.00000
      2      -4.2895      1.00000
      3      -2.2598      1.00000
      4       0.3982      1.00000
      5       1.6747      1.00000
      6       1.9926      1.00006
      7       3.1013     -0.00145
      8       3.3611     -0.00000
      9       4.0921     -0.00000
     10       4.8959     -0.00000
     11       5.7261     -0.00000
     12       7.3560     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6120      1.00000
      2      -4.2895      1.00000
      3      -2.2598      1.00000
      4       0.3982      1.00000
      5       1.6747      1.00000
      6       1.9926      1.00006
      7       3.1013     -0.00145
      8       3.3611     -0.00000
      9       4.0921     -0.00000
     10       4.8959     -0.00000
     11       5.7261     -0.00000
     12       7.3560     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.3650      1.00000
      2      -2.2806      1.00000
      3      -1.0696      1.00000
      4      -1.0083      1.00000
      5       0.6144      1.00000
      6       1.3133      1.00000
      7       1.4792      1.00000
      8       2.4546      0.98605
      9       4.1918     -0.00000
     10       4.2970     -0.00000
     11       5.1150     -0.00000
     12       6.6889     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.3650      1.00000
      2      -2.2806      1.00000
      3      -1.0696      1.00000
      4      -1.0083      1.00000
      5       0.6144      1.00000
      6       1.3133      1.00000
      7       1.4792      1.00000
      8       2.4546      0.98605
      9       4.1918     -0.00000
     10       4.2970     -0.00000
     11       5.1150     -0.00000
     12       6.6889     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.3650      1.00000
      2      -2.2806      1.00000
      3      -1.0696      1.00000
      4      -1.0083      1.00000
      5       0.6144      1.00000
      6       1.3133      1.00000
      7       1.4792      1.00000
      8       2.4546      0.98605
      9       4.1918     -0.00000
     10       4.2970     -0.00000
     11       5.1150     -0.00000
     12       6.6889     -0.00000
 Fermi energy:         2.6116717061

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2399      1.00000
      2      -9.9397      1.00000
      3      -7.8920      1.00000
      4      -5.0798      1.00000
      5      -1.7750      1.00000
      6       2.3197      1.02909
      7       4.4885     -0.00000
      8       6.5244     -0.00000
      9       6.6860     -0.00000
     10      10.7500      0.00000
     11      10.9306      0.00000
     12      15.6782      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7723      1.00000
      2      -9.4710      1.00000
      3      -7.4227      1.00000
      4      -4.6044      1.00000
      5      -1.3131      1.00000
      6       2.7452      0.05430
      7       4.8789     -0.00000
      8       6.9050     -0.00000
      9       7.0563     -0.00000
     10      10.7496      0.00000
     11      11.1453      0.00000
     12      11.3367      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.7723      1.00000
      2      -9.4710      1.00000
      3      -7.4227      1.00000
      4      -4.6044      1.00000
      5      -1.3131      1.00000
      6       2.7452      0.05430
      7       4.8789     -0.00000
      8       6.9050     -0.00000
      9       7.0563     -0.00000
     10      10.7496      0.00000
     11      11.1453      0.00000
     12      11.3367      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.7723      1.00000
      2      -9.4710      1.00000
      3      -7.4227      1.00000
      4      -4.6044      1.00000
      5      -1.3131      1.00000
      6       2.7452      0.05430
      7       4.8789     -0.00000
      8       6.9050     -0.00000
      9       7.0563     -0.00000
     10      10.7496      0.00000
     11      11.1452      0.00000
     12      11.3367      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3680      1.00000
      2      -8.0626      1.00000
      3      -6.0123      1.00000
      4      -3.1805      1.00000
      5       0.0647      1.00000
      6       3.8932     -0.00000
      7       5.4938     -0.00000
      8       6.2251     -0.00000
      9       6.8095     -0.00000
     10       8.0756      0.00000
     11       8.2481      0.00000
     12       8.6879      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.3680      1.00000
      2      -8.0626      1.00000
      3      -6.0123      1.00000
      4      -3.1805      1.00000
      5       0.0647      1.00000
      6       3.8932     -0.00000
      7       5.4938     -0.00000
      8       6.2251     -0.00000
      9       6.8095     -0.00000
     10       8.0756      0.00000
     11       8.2481      0.00000
     12       8.6879      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.3680      1.00000
      2      -8.0626      1.00000
      3      -6.0123      1.00000
      4      -3.1805      1.00000
      5       0.0647      1.00000
      6       3.8932     -0.00000
      7       5.4938     -0.00000
      8       6.2251     -0.00000
      9       6.8095     -0.00000
     10       8.0756      0.00000
     11       8.2481      0.00000
     12       8.6879      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0186      1.00000
      2      -5.7064      1.00000
      3      -3.6612      1.00000
      4      -0.9032      1.00000
      5       0.5149      1.00000
      6       1.8715      1.00000
      7       2.6221      0.45296
      8       3.9205     -0.00000
      9       6.0648     -0.00000
     10       6.6063     -0.00000
     11       8.0322     -0.00000
     12       9.2238      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0186      1.00000
      2      -5.7064      1.00000
      3      -3.6612      1.00000
      4      -0.9032      1.00000
      5       0.5149      1.00000
      6       1.8715      1.00000
      7       2.6221      0.45294
      8       3.9205     -0.00000
      9       6.0648     -0.00000
     10       6.6063     -0.00000
     11       8.0322     -0.00000
     12       9.3027      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0186      1.00000
      2      -5.7064      1.00000
      3      -3.6612      1.00000
      4      -0.9032      1.00000
      5       0.5149      1.00000
      6       1.8715      1.00000
      7       2.6221      0.45296
      8       3.9205     -0.00000
      9       6.0648     -0.00000
     10       6.6063     -0.00000
     11       8.0322     -0.00000
     12       9.2238      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7477      1.00000
      2      -3.6738      1.00000
      3      -2.4826      1.00000
      4      -2.3828      1.00000
      5      -0.6980      1.00000
      6       0.1285      1.00000
      7       2.4063      1.02771
      8       2.8656     -0.03514
      9       5.3259     -0.00000
     10       5.7992     -0.00000
     11       8.5514      0.00000
     12       9.2786      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7477      1.00000
      2      -3.6738      1.00000
      3      -2.4826      1.00000
      4      -2.3828      1.00000
      5      -0.6980      1.00000
      6       0.1285      1.00000
      7       2.4063      1.02771
      8       2.8656     -0.03514
      9       5.3259     -0.00000
     10       5.7992     -0.00000
     11       8.5514      0.00000
     12       9.2399      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7477      1.00000
      2      -3.6738      1.00000
      3      -2.4826      1.00000
      4      -2.3828      1.00000
      5      -0.6980      1.00000
      6       0.1285      1.00000
      7       2.4063      1.02771
      8       2.8656     -0.03514
      9       5.3259     -0.00000
     10       5.7992     -0.00000
     11       8.5514      0.00000
     12       9.2273      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8366      1.00000
      2      -8.5325      1.00000
      3      -6.4829      1.00000
      4      -3.6544      1.00000
      5      -0.3909      1.00000
      6       3.5574     -0.00000
      7       5.6313     -0.00000
      8       7.5656     -0.00000
      9       7.6152     -0.00000
     10       8.7266      0.00000
     11       8.7751      0.00000
     12       9.5670      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8366      1.00000
      2      -8.5325      1.00000
      3      -6.4829      1.00000
      4      -3.6544      1.00000
      5      -0.3909      1.00000
      6       3.5574     -0.00000
      7       5.6313     -0.00000
      8       7.5656     -0.00000
      9       7.6152     -0.00000
     10       8.7266      0.00000
     11       8.7751      0.00000
     12       9.5670      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8366      1.00000
      2      -8.5325      1.00000
      3      -6.4829      1.00000
      4      -3.6544      1.00000
      5      -0.3909      1.00000
      6       3.5574     -0.00000
      7       5.6313     -0.00000
      8       7.5656     -0.00000
      9       7.6152     -0.00000
     10       8.7266      0.00000
     11       8.7751      0.00000
     12       9.5670      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.9613      1.00000
      2      -6.6500      1.00000
      3      -4.6000      1.00000
      4      -1.7715      1.00000
      5       1.3721      1.00000
      6       3.3125     -0.00000
      7       4.5659     -0.00000
      8       5.3457     -0.00000
      9       6.4157     -0.00000
     10       6.7541     -0.00000
     11       7.4049     -0.00000
     12       8.0166     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.9613      1.00000
      2      -6.6500      1.00000
      3      -4.6000      1.00000
      4      -1.7715      1.00000
      5       1.3721      1.00000
      6       3.3125     -0.00000
      7       4.5659     -0.00000
      8       5.3457     -0.00000
      9       6.4157     -0.00000
     10       6.7541     -0.00000
     11       7.4049     -0.00000
     12       8.0166     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.9613      1.00000
      2      -6.6500      1.00000
      3      -4.6000      1.00000
      4      -1.7715      1.00000
      5       1.3721      1.00000
      6       3.3125     -0.00000
      7       4.5659     -0.00000
      8       5.3457     -0.00000
      9       6.4157     -0.00000
     10       6.7541     -0.00000
     11       7.4049     -0.00000
     12       8.0166     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.9613      1.00000
      2      -6.6500      1.00000
      3      -4.6000      1.00000
      4      -1.7715      1.00000
      5       1.3721      1.00000
      6       3.3125     -0.00000
      7       4.5659     -0.00000
      8       5.3457     -0.00000
      9       6.4157     -0.00000
     10       6.7541     -0.00000
     11       7.4049     -0.00000
     12       8.0166     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.9613      1.00000
      2      -6.6500      1.00000
      3      -4.6000      1.00000
      4      -1.7715      1.00000
      5       1.3721      1.00000
      6       3.3125     -0.00000
      7       4.5659     -0.00000
      8       5.3457     -0.00000
      9       6.4157     -0.00000
     10       6.7541     -0.00000
     11       7.4049     -0.00000
     12       8.0166     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.9613      1.00000
      2      -6.6500      1.00000
      3      -4.6000      1.00000
      4      -1.7715      1.00000
      5       1.3721      1.00000
      6       3.3125     -0.00000
      7       4.5659     -0.00000
      8       5.3457     -0.00000
      9       6.4157     -0.00000
     10       6.7541     -0.00000
     11       7.4049     -0.00000
     12       8.0166     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1346      1.00000
      2      -3.8195      1.00000
      3      -1.8246      1.00000
      4      -1.3858      1.00000
      5      -0.1354      1.00000
      6       1.2508      1.00000
      7       2.1674      1.00370
      8       4.1948     -0.00000
      9       4.7285     -0.00000
     10       5.9589     -0.00000
     11       7.0786     -0.00000
     12       7.7791     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1346      1.00000
      2      -3.8195      1.00000
      3      -1.8246      1.00000
      4      -1.3858      1.00000
      5      -0.1354      1.00000
      6       1.2508      1.00000
      7       2.1675      1.00370
      8       4.1948     -0.00000
      9       4.7285     -0.00000
     10       5.9589     -0.00000
     11       7.0786     -0.00000
     12       7.7791     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.1346      1.00000
      2      -3.8195      1.00000
      3      -1.8246      1.00000
      4      -1.3858      1.00000
      5      -0.1354      1.00000
      6       1.2508      1.00000
      7       2.1675      1.00370
      8       4.1948     -0.00000
      9       4.7285     -0.00000
     10       5.9589     -0.00000
     11       7.0786     -0.00000
     12       7.7791     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1346      1.00000
      2      -3.8195      1.00000
      3      -1.8246      1.00000
      4      -1.3858      1.00000
      5      -0.1354      1.00000
      6       1.2508      1.00000
      7       2.1675      1.00370
      8       4.1948     -0.00000
      9       4.7285     -0.00000
     10       5.9589     -0.00000
     11       7.0786     -0.00000
     12       7.7791     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1346      1.00000
      2      -3.8195      1.00000
      3      -1.8246      1.00000
      4      -1.3858      1.00000
      5      -0.1354      1.00000
      6       1.2508      1.00000
      7       2.1675      1.00370
      8       4.1948     -0.00000
      9       4.7285     -0.00000
     10       5.9589     -0.00000
     11       7.0786     -0.00000
     12       7.7791     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.1346      1.00000
      2      -3.8195      1.00000
      3      -1.8246      1.00000
      4      -1.3858      1.00000
      5      -0.1354      1.00000
      6       1.2508      1.00000
      7       2.1675      1.00370
      8       4.1948     -0.00000
      9       4.7285     -0.00000
     10       5.9589     -0.00000
     11       7.0786     -0.00000
     12       7.7791     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6120      1.00000
      2      -4.2896      1.00000
      3      -2.2599      1.00000
      4       0.3982      1.00000
      5       1.6746      1.00000
      6       1.9926      1.00006
      7       3.1013     -0.00145
      8       3.3611     -0.00000
      9       4.0920     -0.00000
     10       4.8959     -0.00000
     11       5.7261     -0.00000
     12       7.3559     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6120      1.00000
      2      -4.2896      1.00000
      3      -2.2599      1.00000
      4       0.3982      1.00000
      5       1.6746      1.00000
      6       1.9926      1.00006
      7       3.1013     -0.00145
      8       3.3611     -0.00000
      9       4.0920     -0.00000
     10       4.8959     -0.00000
     11       5.7261     -0.00000
     12       7.3559     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6120      1.00000
      2      -4.2896      1.00000
      3      -2.2599      1.00000
      4       0.3982      1.00000
      5       1.6746      1.00000
      6       1.9926      1.00006
      7       3.1013     -0.00145
      8       3.3611     -0.00000
      9       4.0920     -0.00000
     10       4.8959     -0.00000
     11       5.7261     -0.00000
     12       7.3559     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.3650      1.00000
      2      -2.2806      1.00000
      3      -1.0697      1.00000
      4      -1.0083      1.00000
      5       0.6144      1.00000
      6       1.3133      1.00000
      7       1.4792      1.00000
      8       2.4546      0.98607
      9       4.1918     -0.00000
     10       4.2969     -0.00000
     11       5.1150     -0.00000
     12       6.6888     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.3650      1.00000
      2      -2.2806      1.00000
      3      -1.0697      1.00000
      4      -1.0083      1.00000
      5       0.6144      1.00000
      6       1.3133      1.00000
      7       1.4792      1.00000
      8       2.4546      0.98606
      9       4.1918     -0.00000
     10       4.2969     -0.00000
     11       5.1150     -0.00000
     12       6.6888     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.3650      1.00000
      2      -2.2806      1.00000
      3      -1.0697      1.00000
      4      -1.0083      1.00000
      5       0.6144      1.00000
      6       1.3133      1.00000
      7       1.4792      1.00000
      8       2.4546      0.98607
      9       4.1918     -0.00000
     10       4.2969     -0.00000
     11       5.1150     -0.00000
     12       6.6888     -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
118.200 -63.120   0.000  -0.389  -0.000  -0.000   0.024   0.000
-63.120  33.707  -0.000   0.198   0.000   0.000  -0.011  -0.000
  0.000  -0.000   2.120   0.000  -0.000  -0.329  -0.000   0.000
 -0.389   0.198   0.000   1.623   0.000  -0.000  -0.250  -0.000
 -0.000   0.000  -0.000   0.000   2.120   0.000  -0.000  -0.329
 -0.000   0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
  0.024  -0.011  -0.000  -0.250  -0.000   0.000   0.039   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     29.9880: real time     30.0903
    FORNL :  cpu time      0.1786: real time      0.1798
    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
 -----------------------------------------------------------------------------------------------
   -.189E-06 -.787E-06 0.156E+03   0.419E-13 0.244E-13 -.155E+03   0.660E-07 0.462E-06 -.913E+00
   0.191E-05 0.127E-04 0.528E+02   -.135E-12 -.851E-13 -.522E+02   -.193E-05 -.138E-04 -.265E+00
   0.338E-05 0.691E-07 -.533E+02   0.146E-12 0.887E-13 0.527E+02   -.350E-05 0.301E-06 0.381E+00
   -.932E-06 -.409E-06 -.155E+03   -.491E-13 -.286E-13 0.155E+03   0.403E-06 0.733E-07 0.800E+00
 -----------------------------------------------------------------------------------------------
   0.711E-05 0.138E-04 0.467E-02   0.416E-14 -.674E-15 0.284E-13   -.496E-05 -.130E-04 0.321E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.006264
      1.42873      0.82488      2.33311         0.000000     -0.000001      0.343202
      2.85746      1.64976      4.64605         0.000000      0.000001     -0.291205
      0.00000      0.00000      6.99898        -0.000001     -0.000000     -0.058260
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000000      0.008589


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.96596136 eV

  energy  without entropy=      -10.96432840  energy(sigma->0) =      -10.96541704
 
 d Force = 0.7157521E-02[ 0.589E-02, 0.843E-02]  d Energy = 0.7220049E-02-0.625E-04
 d Force =-0.1105882E+01[-0.111E+01,-0.110E+01]  d Ewald  =-0.1105883E+01 0.375E-06


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


    POTLOK:  cpu time      1.1974: real time      1.2002


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.425E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.8147
 eigenvalue spectrum of G is  2.8147


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


    WAVPRE:  cpu time      0.0038: real time      0.0891
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0729: real time      0.0731
    POTLOK:  cpu time      1.2006: real time      1.2032
    EDDIAG:  cpu time     40.7674: real time     40.9175
    CHARGE:  cpu time      0.0736: real time      0.0740
 writing wavefunctions
     LOOP+:  cpu time    664.1488: real time    666.7349


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


    POTLOK:  cpu time      0.4083: real time      0.4095
    SETDIJ:  cpu time      0.7899: real time      0.7913
    TRIAL :  cpu time     40.8851: real time     41.0343
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     42.1611: real time     42.3137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2211101E-01  (-0.1445210E-01)
 number of electron      12.0000000 magnetization      -0.0000798
 augmentation part       -0.0022180 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03952011
  -Hartree energ DENC   =      -513.74549541
  -exchange      EXHF   =        26.58169350
  -V(xc)+E(xc)   XCENC  =       -66.87389949
  PAW double counting   =     81692.88188527   -81612.12188876
  entropy T*S    EENTRO =        -0.00316491
  eigenvalues    EBANDS =       -34.61199532
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94384301 eV

  energy without entropy =      -10.94067810  energy(sigma->0) =      -10.94278804
  exchange ACFDT corr.  =        -0.00477003  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4084: real time      0.4095
    SETDIJ:  cpu time      0.7912: real time      0.7927
    TRIAL :  cpu time     40.9291: real time     41.0838
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     42.2045: real time     42.3621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1167034E-01  (-0.1106768E-01)
 number of electron      12.0000000 magnetization      -0.0000776
 augmentation part       -0.0021478 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03952011
  -Hartree energ DENC   =      -514.55299553
  -exchange      EXHF   =        26.58536017
  -V(xc)+E(xc)   XCENC  =       -66.87302840
  PAW double counting   =     81684.58785220   -81603.82795260
  entropy T*S    EENTRO =        -0.00326786
  eigenvalues    EBANDS =       -33.82053755
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95551335 eV

  energy without entropy =      -10.95224549  energy(sigma->0) =      -10.95442407
  exchange ACFDT corr.  =        -0.00477715  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4093: real time      0.4107
    SETDIJ:  cpu time      0.7897: real time      0.7915
    TRIAL :  cpu time     40.9211: real time     41.0713
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     42.1959: real time     42.3496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8330849E-02  (-0.6095696E-02)
 number of electron      12.0000000 magnetization      -0.0000752
 augmentation part       -0.0020798 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03952011
  -Hartree energ DENC   =      -515.06229608
  -exchange      EXHF   =        26.58819362
  -V(xc)+E(xc)   XCENC  =       -66.87245227
  PAW double counting   =     81681.83103376   -81601.07110995
  entropy T*S    EENTRO =        -0.00335903
  eigenvalues    EBANDS =       -33.32289868
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96384420 eV

  energy without entropy =      -10.96048517  energy(sigma->0) =      -10.96272453
  exchange ACFDT corr.  =        -0.00484824  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7912: real time      0.7926
    TRIAL :  cpu time     40.9834: real time     41.1305
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0740: real time      0.0744
    --------------------------------------------
      LOOP:  cpu time     42.2594: real time     42.4095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4667358E-02  (-0.3375556E-02)
 number of electron      12.0000000 magnetization      -0.0000727
 augmentation part       -0.0020178 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03952011
  -Hartree energ DENC   =      -514.93858845
  -exchange      EXHF   =        26.58879321
  -V(xc)+E(xc)   XCENC  =       -66.87250716
  PAW double counting   =     81693.22273406   -81612.46281477
  entropy T*S    EENTRO =        -0.00338668
  eigenvalues    EBANDS =       -33.45172268
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96851156 eV

  energy without entropy =      -10.96512488  energy(sigma->0) =      -10.96738267
  exchange ACFDT corr.  =        -0.00490945  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4090: real time      0.4102
    SETDIJ:  cpu time      0.7898: real time      0.7913
    TRIAL :  cpu time     40.9429: real time     41.0909
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     42.2178: real time     42.3687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2507900E-02  (-0.1606293E-02)
 number of electron      12.0000000 magnetization      -0.0000703
 augmentation part       -0.0019656 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03952011
  -Hartree energ DENC   =      -514.56017645
  -exchange      EXHF   =        26.58847891
  -V(xc)+E(xc)   XCENC  =       -66.87273470
  PAW double counting   =     81720.28074277   -81639.52080390
  entropy T*S    EENTRO =        -0.00333290
  eigenvalues    EBANDS =       -33.83209268
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97101946 eV

  energy without entropy =      -10.96768656  energy(sigma->0) =      -10.96990849
  exchange ACFDT corr.  =        -0.00492588  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4099: real time      0.4111
    SETDIJ:  cpu time      0.7900: real time      0.7914
    TRIAL :  cpu time     40.9399: real time     41.0872
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     42.2155: real time     42.3658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1186880E-02  (-0.8901615E-03)
 number of electron      12.0000000 magnetization      -0.0000681
 augmentation part       -0.0019237 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03952011
  -Hartree energ DENC   =      -514.37686447
  -exchange      EXHF   =        26.58892321
  -V(xc)+E(xc)   XCENC  =       -66.87261746
  PAW double counting   =     81760.26570684   -81679.50572820
  entropy T*S    EENTRO =        -0.00323269
  eigenvalues    EBANDS =       -34.01724663
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97220634 eV

  energy without entropy =      -10.96897365  energy(sigma->0) =      -10.97112878
  exchange ACFDT corr.  =        -0.00487212  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4104: real time      0.4116
    SETDIJ:  cpu time      0.7917: real time      0.7931
    TRIAL :  cpu time     40.9838: real time     41.1313
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     42.2617: real time     42.4123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6986945E-03  (-0.5592341E-03)
 number of electron      12.0000000 magnetization      -0.0000661
 augmentation part       -0.0018877 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03952011
  -Hartree energ DENC   =      -514.46623019
  -exchange      EXHF   =        26.59023545
  -V(xc)+E(xc)   XCENC  =       -66.87217562
  PAW double counting   =     81807.79230571   -81727.03230366
  entropy T*S    EENTRO =        -0.00314069
  eigenvalues    EBANDS =       -33.93045729
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97290504 eV

  energy without entropy =      -10.96976435  energy(sigma->0) =      -10.97185814
  exchange ACFDT corr.  =        -0.00477521  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4089: real time      0.4100
    SETDIJ:  cpu time      0.7907: real time      0.7921
    TRIAL :  cpu time     41.0371: real time     41.1858
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     42.3130: real time     42.4648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4346742E-03  (-0.3151155E-03)
 number of electron      12.0000000 magnetization      -0.0000644
 augmentation part       -0.0018541 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03952011
  -Hartree energ DENC   =      -514.64502005
  -exchange      EXHF   =        26.59145708
  -V(xc)+E(xc)   XCENC  =       -66.87176257
  PAW double counting   =     81859.21390144   -81778.45394478
  entropy T*S    EENTRO =        -0.00308842
  eigenvalues    EBANDS =       -33.75378340
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97333971 eV

  energy without entropy =      -10.97025129  energy(sigma->0) =      -10.97231024
  exchange ACFDT corr.  =        -0.00468427  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4098: real time      0.4109
    SETDIJ:  cpu time      0.7911: real time      0.7926
    TRIAL :  cpu time     40.8796: real time     41.0291
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     42.1567: real time     42.3092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2502817E-03  (-0.1989602E-03)
 number of electron      12.0000000 magnetization      -0.0000629
 augmentation part       -0.0018204 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03952011
  -Hartree energ DENC   =      -514.74071324
  -exchange      EXHF   =        26.59188425
  -V(xc)+E(xc)   XCENC  =       -66.87161525
  PAW double counting   =     81910.83088770   -81830.07091768
  entropy T*S    EENTRO =        -0.00307308
  eigenvalues    EBANDS =       -33.65898061
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97358999 eV

  energy without entropy =      -10.97051691  energy(sigma->0) =      -10.97256563
  exchange ACFDT corr.  =        -0.00462874  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4087: real time      0.4099
    SETDIJ:  cpu time      0.7898: real time      0.7913
    TRIAL :  cpu time     40.8374: real time     40.9860
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     42.1116: real time     42.2632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1630910E-03  (-0.1205387E-03)
 number of electron      12.0000000 magnetization      -0.0000615
 augmentation part       -0.0017889 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03952011
  -Hartree energ DENC   =      -514.71658521
  -exchange      EXHF   =        26.59156319
  -V(xc)+E(xc)   XCENC  =       -66.87171232
  PAW double counting   =     81961.66358097   -81880.90359476
  entropy T*S    EENTRO =        -0.00307333
  eigenvalues    EBANDS =       -33.68288514
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97375308 eV

  energy without entropy =      -10.97067975  energy(sigma->0) =      -10.97272864
  exchange ACFDT corr.  =        -0.00460673  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7903: real time      0.7917
    TRIAL :  cpu time     41.0153: real time     41.1674
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0741: real time      0.0745
    --------------------------------------------
      LOOP:  cpu time     42.2905: real time     42.4455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9456528E-04  (-0.5845823E-04)
 number of electron      12.0000000 magnetization      -0.0000601
 augmentation part       -0.0017626 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03952011
  -Hartree energ DENC   =      -514.64729622
  -exchange      EXHF   =        26.59105492
  -V(xc)+E(xc)   XCENC  =       -66.87187229
  PAW double counting   =     82009.33092425   -81928.57092681
  entropy T*S    EENTRO =        -0.00307099
  eigenvalues    EBANDS =       -33.75161143
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97384765 eV

  energy without entropy =      -10.97077665  energy(sigma->0) =      -10.97282398
  exchange ACFDT corr.  =        -0.00459912  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7913: real time      0.7928
    TRIAL :  cpu time     40.9508: real time     41.0999
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     42.2273: real time     42.3794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4527886E-04  (-0.2939339E-04)
 number of electron      12.0000000 magnetization      -0.0000588
 augmentation part       -0.0017424 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03952011
  -Hartree energ DENC   =      -514.61116103
  -exchange      EXHF   =        26.59083201
  -V(xc)+E(xc)   XCENC  =       -66.87194059
  PAW double counting   =     82051.66182452   -81970.90181161
  entropy T*S    EENTRO =        -0.00306120
  eigenvalues    EBANDS =       -33.78751850
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97389293 eV

  energy without entropy =      -10.97083172  energy(sigma->0) =      -10.97287253
  exchange ACFDT corr.  =        -0.00458951  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4089: real time      0.4100
    SETDIJ:  cpu time      0.7902: real time      0.7916
    TRIAL :  cpu time     41.0180: real time     41.1692
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     42.2928: real time     42.4469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2330659E-04  (-0.1548965E-04)
 number of electron      12.0000000 magnetization      -0.0000575
 augmentation part       -0.0017271 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03952011
  -Hartree energ DENC   =      -514.62156066
  -exchange      EXHF   =        26.59094176
  -V(xc)+E(xc)   XCENC  =       -66.87190559
  PAW double counting   =     82087.69307626   -82006.93309646
  entropy T*S    EENTRO =        -0.00304820
  eigenvalues    EBANDS =       -33.77726360
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97391623 eV

  energy without entropy =      -10.97086803  energy(sigma->0) =      -10.97290017
  exchange ACFDT corr.  =        -0.00457370  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4098: real time      0.4110
    SETDIJ:  cpu time      0.7918: real time      0.7933
    TRIAL :  cpu time     40.9443: real time     41.0920
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     42.2220: real time     42.3728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1206103E-04  (-0.7722476E-05)
 number of electron      12.0000000 magnetization      -0.0000562
 augmentation part       -0.0017153 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03952011
  -Hartree energ DENC   =      -514.64745363
  -exchange      EXHF   =        26.59116614
  -V(xc)+E(xc)   XCENC  =       -66.87183591
  PAW double counting   =     82117.66949784   -82036.90955480
  entropy T*S    EENTRO =        -0.00303697
  eigenvalues    EBANDS =       -33.75165300
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97392829 eV

  energy without entropy =      -10.97089132  energy(sigma->0) =      -10.97291597
  exchange ACFDT corr.  =        -0.00455580  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7904: real time      0.7919
    TRIAL :  cpu time     41.0363: real time     41.1863
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.7695: real time     40.9183
    CHARGE:  cpu time      0.0736: real time      0.0740
    --------------------------------------------
      LOOP:  cpu time     83.0807: real time     83.3824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6215559E-05  (-0.4867601E-05)
 number of electron      12.0000000 magnetization      -0.0000550
 augmentation part       -0.0017057 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03952011
  -Hartree energ DENC   =      -514.66186532
  -exchange      EXHF   =        26.59135875
  -V(xc)+E(xc)   XCENC  =       -66.87179086
  PAW double counting   =     82142.44636647   -82061.68646675
  entropy T*S    EENTRO =        -0.00302910
  eigenvalues    EBANDS =       -33.73741385
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97393451 eV

  energy without entropy =      -10.97090541  energy(sigma->0) =      -10.97292481
  exchange ACFDT corr.  =        -0.00454038  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0886


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2945       2 -70.2756       3 -70.2867       4 -70.3062
 
 
 
 E-fermi :   2.6299     XC(G=0):  -4.7710     alpha+bet : -8.1680

 Fermi energy:         2.6298724059

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2842      1.00000
      2      -9.8929      1.00000
      3      -7.9338      1.00000
      4      -5.0701      1.00000
      5      -1.7806      1.00000
      6       2.3463      1.03059
      7       4.4898     -0.00000
      8       6.5363     -0.00000
      9       6.6845     -0.00000
     10      10.7475      0.00000
     11      10.9429      0.00000
     12      15.6121      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8166      1.00000
      2      -9.4239      1.00000
      3      -7.4647      1.00000
      4      -4.5949      1.00000
      5      -1.3192      1.00000
      6       2.7705      0.04316
      7       4.8802     -0.00000
      8       6.9159     -0.00000
      9       7.0553     -0.00000
     10      10.7161      0.00000
     11      11.1419      0.00000
     12      11.3523      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8166      1.00000
      2      -9.4239      1.00000
      3      -7.4647      1.00000
      4      -4.5949      1.00000
      5      -1.3192      1.00000
      6       2.7705      0.04316
      7       4.8802     -0.00000
      8       6.9159     -0.00000
      9       7.0553     -0.00000
     10      10.7161      0.00000
     11      11.1419      0.00000
     12      11.3523      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8166      1.00000
      2      -9.4239      1.00000
      3      -7.4647      1.00000
      4      -4.5949      1.00000
      5      -1.3192      1.00000
      6       2.7705      0.04316
      7       4.8802     -0.00000
      8       6.9159     -0.00000
      9       7.0553     -0.00000
     10      10.7161      0.00000
     11      11.1419      0.00000
     12      11.3523      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4126      1.00000
      2      -8.0146      1.00000
      3      -6.0547      1.00000
      4      -3.1714      1.00000
      5       0.0572      1.00000
      6       3.9085     -0.00000
      7       5.4727     -0.00000
      8       6.2119     -0.00000
      9       6.8585     -0.00000
     10       8.0796     -0.00000
     11       8.2378      0.00000
     12       8.6644      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4126      1.00000
      2      -8.0146      1.00000
      3      -6.0547      1.00000
      4      -3.1714      1.00000
      5       0.0572      1.00000
      6       3.9085     -0.00000
      7       5.4727     -0.00000
      8       6.2119     -0.00000
      9       6.8585     -0.00000
     10       8.0796     -0.00000
     11       8.2378      0.00000
     12       8.6644      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4126      1.00000
      2      -8.0146      1.00000
      3      -6.0547      1.00000
      4      -3.1714      1.00000
      5       0.0572      1.00000
      6       3.9085     -0.00000
      7       5.4727     -0.00000
      8       6.2119     -0.00000
      9       6.8585     -0.00000
     10       8.0796     -0.00000
     11       8.2378      0.00000
     12       8.6644      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0637      1.00000
      2      -5.6569      1.00000
      3      -3.7035      1.00000
      4      -0.8966      1.00000
      5       0.4780      1.00000
      6       1.9050      1.00000
      7       2.6274      0.51271
      8       3.8772     -0.00000
      9       6.0847     -0.00000
     10       6.6203     -0.00000
     11       8.0318     -0.00000
     12       9.2656      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0637      1.00000
      2      -5.6569      1.00000
      3      -3.7035      1.00000
      4      -0.8966      1.00000
      5       0.4780      1.00000
      6       1.9050      1.00000
      7       2.6274      0.51274
      8       3.8772     -0.00000
      9       6.0847     -0.00000
     10       6.6203     -0.00000
     11       8.0318     -0.00000
     12       9.2276      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0637      1.00000
      2      -5.6569      1.00000
      3      -3.7035      1.00000
      4      -0.8966      1.00000
      5       0.4780      1.00000
      6       1.9050      1.00000
      7       2.6274      0.51271
      8       3.8772     -0.00000
      9       6.0847     -0.00000
     10       6.6203     -0.00000
     11       8.0318     -0.00000
     12       9.2316      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7839      1.00000
      2      -3.7300      1.00000
      3      -2.4288      1.00000
      4      -2.3364      1.00000
      5      -0.7344      1.00000
      6       0.0844      1.00000
      7       2.4180      1.03067
      8       2.8732     -0.03542
      9       5.3196     -0.00000
     10       5.7963     -0.00000
     11       8.5691      0.00000
     12       9.1323      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7840      1.00000
      2      -3.7300      1.00000
      3      -2.4288      1.00000
      4      -2.3364      1.00000
      5      -0.7344      1.00000
      6       0.0844      1.00000
      7       2.4180      1.03067
      8       2.8732     -0.03542
      9       5.3196     -0.00000
     10       5.7963     -0.00000
     11       8.5691      0.00000
     12       9.1564      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7840      1.00000
      2      -3.7300      1.00000
      3      -2.4288      1.00000
      4      -2.3364      1.00000
      5      -0.7344      1.00000
      6       0.0844      1.00000
      7       2.4180      1.03067
      8       2.8732     -0.03542
      9       5.3196     -0.00000
     10       5.7963     -0.00000
     11       8.5691      0.00000
     12       9.2497      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8810      1.00000
      2      -8.4848      1.00000
      3      -6.5251      1.00000
      4      -3.6452      1.00000
      5      -0.3979      1.00000
      6       3.5795     -0.00000
      7       5.6327     -0.00000
      8       7.5627     -0.00000
      9       7.6139     -0.00000
     10       8.6891      0.00000
     11       8.7384      0.00000
     12       9.6105      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8810      1.00000
      2      -8.4848      1.00000
      3      -6.5251      1.00000
      4      -3.6452      1.00000
      5      -0.3979      1.00000
      6       3.5795     -0.00000
      7       5.6327     -0.00000
      8       7.5627     -0.00000
      9       7.6139     -0.00000
     10       8.6891      0.00000
     11       8.7384      0.00000
     12       9.6106      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8810      1.00000
      2      -8.4848      1.00000
      3      -6.5251      1.00000
      4      -3.6452      1.00000
      5      -0.3979      1.00000
      6       3.5795     -0.00000
      7       5.6327     -0.00000
      8       7.5627     -0.00000
      9       7.6139     -0.00000
     10       8.6891      0.00000
     11       8.7383      0.00000
     12       9.6100      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0062      1.00000
      2      -6.6010      1.00000
      3      -4.6424      1.00000
      4      -1.7623      1.00000
      5       1.3642      1.00000
      6       3.2700     -0.00003
      7       4.6134     -0.00000
      8       5.3601     -0.00000
      9       6.3788     -0.00000
     10       6.7334     -0.00000
     11       7.3966     -0.00000
     12       8.0585     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0062      1.00000
      2      -6.6010      1.00000
      3      -4.6424      1.00000
      4      -1.7623      1.00000
      5       1.3642      1.00000
      6       3.2700     -0.00003
      7       4.6134     -0.00000
      8       5.3601     -0.00000
      9       6.3788     -0.00000
     10       6.7334     -0.00000
     11       7.3966     -0.00000
     12       8.0585     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0062      1.00000
      2      -6.6010      1.00000
      3      -4.6424      1.00000
      4      -1.7623      1.00000
      5       1.3642      1.00000
      6       3.2700     -0.00003
      7       4.6134     -0.00000
      8       5.3601     -0.00000
      9       6.3788     -0.00000
     10       6.7334     -0.00000
     11       7.3966     -0.00000
     12       8.0585     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0062      1.00000
      2      -6.6010      1.00000
      3      -4.6424      1.00000
      4      -1.7623      1.00000
      5       1.3642      1.00000
      6       3.2700     -0.00003
      7       4.6134     -0.00000
      8       5.3601     -0.00000
      9       6.3788     -0.00000
     10       6.7334     -0.00000
     11       7.3966     -0.00000
     12       8.0585     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0062      1.00000
      2      -6.6010      1.00000
      3      -4.6424      1.00000
      4      -1.7623      1.00000
      5       1.3642      1.00000
      6       3.2700     -0.00003
      7       4.6134     -0.00000
      8       5.3601     -0.00000
      9       6.3788     -0.00000
     10       6.7334     -0.00000
     11       7.3966     -0.00000
     12       8.0585     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0062      1.00000
      2      -6.6010      1.00000
      3      -4.6424      1.00000
      4      -1.7623      1.00000
      5       1.3642      1.00000
      6       3.2700     -0.00003
      7       4.6134     -0.00000
      8       5.3601     -0.00000
      9       6.3788     -0.00000
     10       6.7334     -0.00000
     11       7.3966     -0.00000
     12       8.0585     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1802      1.00000
      2      -3.7684      1.00000
      3      -1.8642      1.00000
      4      -1.4320      1.00000
      5      -0.0871      1.00000
      6       1.2548      1.00000
      7       2.1360      1.00129
      8       4.1810     -0.00000
      9       4.7392     -0.00000
     10       5.9266     -0.00000
     11       7.1117     -0.00000
     12       7.7991     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1802      1.00000
      2      -3.7684      1.00000
      3      -1.8642      1.00000
      4      -1.4320      1.00000
      5      -0.0871      1.00000
      6       1.2548      1.00000
      7       2.1360      1.00129
      8       4.1810     -0.00000
      9       4.7392     -0.00000
     10       5.9266     -0.00000
     11       7.1117     -0.00000
     12       7.7991     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.1802      1.00000
      2      -3.7684      1.00000
      3      -1.8642      1.00000
      4      -1.4320      1.00000
      5      -0.0871      1.00000
      6       1.2548      1.00000
      7       2.1360      1.00129
      8       4.1810     -0.00000
      9       4.7392     -0.00000
     10       5.9266     -0.00000
     11       7.1117     -0.00000
     12       7.7991     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1802      1.00000
      2      -3.7684      1.00000
      3      -1.8642      1.00000
      4      -1.4320      1.00000
      5      -0.0871      1.00000
      6       1.2548      1.00000
      7       2.1360      1.00129
      8       4.1810     -0.00000
      9       4.7392     -0.00000
     10       5.9266     -0.00000
     11       7.1117     -0.00000
     12       7.7991     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1802      1.00000
      2      -3.7684      1.00000
      3      -1.8642      1.00000
      4      -1.4320      1.00000
      5      -0.0871      1.00000
      6       1.2548      1.00000
      7       2.1360      1.00129
      8       4.1810     -0.00000
      9       4.7392     -0.00000
     10       5.9266     -0.00000
     11       7.1117     -0.00000
     12       7.7991     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.1802      1.00000
      2      -3.7684      1.00000
      3      -1.8642      1.00000
      4      -1.4320      1.00000
      5      -0.0871      1.00000
      6       1.2548      1.00000
      7       2.1360      1.00129
      8       4.1810     -0.00000
      9       4.7392     -0.00000
     10       5.9266     -0.00000
     11       7.1117     -0.00000
     12       7.7991     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6574      1.00000
      2      -4.2383      1.00000
      3      -2.3010      1.00000
      4       0.4040      1.00000
      5       1.6404      1.00000
      6       1.9489      1.00001
      7       3.1385     -0.00098
      8       3.4097     -0.00000
      9       4.0931     -0.00000
     10       4.8628     -0.00000
     11       5.6828     -0.00000
     12       7.3807     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6574      1.00000
      2      -4.2383      1.00000
      3      -2.3010      1.00000
      4       0.4040      1.00000
      5       1.6404      1.00000
      6       1.9489      1.00001
      7       3.1385     -0.00098
      8       3.4097     -0.00000
      9       4.0931     -0.00000
     10       4.8628     -0.00000
     11       5.6828     -0.00000
     12       7.3807     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6574      1.00000
      2      -4.2383      1.00000
      3      -2.3010      1.00000
      4       0.4040      1.00000
      5       1.6404      1.00000
      6       1.9489      1.00001
      7       3.1385     -0.00098
      8       3.4097     -0.00000
      9       4.0931     -0.00000
     10       4.8628     -0.00000
     11       5.6828     -0.00000
     12       7.3807     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4018      1.00000
      2      -2.3373      1.00000
      3      -1.0151      1.00000
      4      -0.9577      1.00000
      5       0.5817      1.00000
      6       1.2701      1.00000
      7       1.4346      1.00000
      8       2.5026      0.93955
      9       4.1937     -0.00000
     10       4.3099     -0.00000
     11       5.0877     -0.00000
     12       6.6791     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4018      1.00000
      2      -2.3373      1.00000
      3      -1.0151      1.00000
      4      -0.9577      1.00000
      5       0.5817      1.00000
      6       1.2701      1.00000
      7       1.4346      1.00000
      8       2.5026      0.93957
      9       4.1937     -0.00000
     10       4.3099     -0.00000
     11       5.0877     -0.00000
     12       6.6791     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4018      1.00000
      2      -2.3372      1.00000
      3      -1.0151      1.00000
      4      -0.9577      1.00000
      5       0.5817      1.00000
      6       1.2701      1.00000
      7       1.4346      1.00000
      8       2.5026      0.93956
      9       4.1937     -0.00000
     10       4.3099     -0.00000
     11       5.0877     -0.00000
     12       6.6791     -0.00000
 Fermi energy:         2.6298724059

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2842      1.00000
      2      -9.8929      1.00000
      3      -7.9338      1.00000
      4      -5.0702      1.00000
      5      -1.7807      1.00000
      6       2.3462      1.03056
      7       4.4898     -0.00000
      8       6.5363     -0.00000
      9       6.6845     -0.00000
     10      10.7475      0.00000
     11      10.9429      0.00000
     12      15.6468      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8166      1.00000
      2      -9.4240      1.00000
      3      -7.4647      1.00000
      4      -4.5949      1.00000
      5      -1.3193      1.00000
      6       2.7704      0.04334
      7       4.8801     -0.00000
      8       6.9159     -0.00000
      9       7.0552     -0.00000
     10      10.7161      0.00000
     11      11.1419      0.00000
     12      11.3523      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8166      1.00000
      2      -9.4240      1.00000
      3      -7.4647      1.00000
      4      -4.5949      1.00000
      5      -1.3193      1.00000
      6       2.7704      0.04334
      7       4.8801     -0.00000
      8       6.9159     -0.00000
      9       7.0552     -0.00000
     10      10.7161      0.00000
     11      11.1419      0.00000
     12      11.3523      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8166      1.00000
      2      -9.4240      1.00000
      3      -7.4647      1.00000
      4      -4.5949      1.00000
      5      -1.3193      1.00000
      6       2.7704      0.04334
      7       4.8801     -0.00000
      8       6.9159     -0.00000
      9       7.0552     -0.00000
     10      10.7161      0.00000
     11      11.1418      0.00000
     12      11.3523      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4126      1.00000
      2      -8.0147      1.00000
      3      -6.0547      1.00000
      4      -3.1714      1.00000
      5       0.0571      1.00000
      6       3.9084     -0.00000
      7       5.4727     -0.00000
      8       6.2119     -0.00000
      9       6.8585     -0.00000
     10       8.0796     -0.00000
     11       8.2378      0.00000
     12       8.6644      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4126      1.00000
      2      -8.0147      1.00000
      3      -6.0547      1.00000
      4      -3.1714      1.00000
      5       0.0571      1.00000
      6       3.9084     -0.00000
      7       5.4727     -0.00000
      8       6.2119     -0.00000
      9       6.8585     -0.00000
     10       8.0796     -0.00000
     11       8.2378      0.00000
     12       8.6644      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4126      1.00000
      2      -8.0147      1.00000
      3      -6.0547      1.00000
      4      -3.1714      1.00000
      5       0.0571      1.00000
      6       3.9084     -0.00000
      7       5.4727     -0.00000
      8       6.2119     -0.00000
      9       6.8585     -0.00000
     10       8.0796     -0.00000
     11       8.2378      0.00000
     12       8.6644      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0637      1.00000
      2      -5.6569      1.00000
      3      -3.7035      1.00000
      4      -0.8966      1.00000
      5       0.4780      1.00000
      6       1.9050      1.00000
      7       2.6273      0.51312
      8       3.8771     -0.00000
      9       6.0846     -0.00000
     10       6.6202     -0.00000
     11       8.0317     -0.00000
     12       9.2200      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0637      1.00000
      2      -5.6569      1.00000
      3      -3.7035      1.00000
      4      -0.8966      1.00000
      5       0.4780      1.00000
      6       1.9050      1.00000
      7       2.6273      0.51310
      8       3.8771     -0.00000
      9       6.0846     -0.00000
     10       6.6202     -0.00000
     11       8.0317     -0.00000
     12       9.2297      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0637      1.00000
      2      -5.6569      1.00000
      3      -3.7035      1.00000
      4      -0.8966      1.00000
      5       0.4780      1.00000
      6       1.9050      1.00000
      7       2.6273      0.51313
      8       3.8771     -0.00000
      9       6.0846     -0.00000
     10       6.6202     -0.00000
     11       8.0317     -0.00000
     12       9.2200      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7840      1.00000
      2      -3.7300      1.00000
      3      -2.4288      1.00000
      4      -2.3365      1.00000
      5      -0.7345      1.00000
      6       0.0844      1.00000
      7       2.4179      1.03069
      8       2.8732     -0.03542
      9       5.3196     -0.00000
     10       5.7963     -0.00000
     11       8.5690      0.00000
     12       9.1652      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7840      1.00000
      2      -3.7300      1.00000
      3      -2.4288      1.00000
      4      -2.3365      1.00000
      5      -0.7345      1.00000
      6       0.0844      1.00000
      7       2.4179      1.03068
      8       2.8731     -0.03542
      9       5.3196     -0.00000
     10       5.7963     -0.00000
     11       8.5690      0.00000
     12       9.1568      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7840      1.00000
      2      -3.7300      1.00000
      3      -2.4288      1.00000
      4      -2.3365      1.00000
      5      -0.7345      1.00000
      6       0.0844      1.00000
      7       2.4179      1.03068
      8       2.8732     -0.03542
      9       5.3196     -0.00000
     10       5.7963     -0.00000
     11       8.5691      0.00000
     12       9.1543      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8811      1.00000
      2      -8.4849      1.00000
      3      -6.5251      1.00000
      4      -3.6452      1.00000
      5      -0.3980      1.00000
      6       3.5794     -0.00000
      7       5.6327     -0.00000
      8       7.5627     -0.00000
      9       7.6139     -0.00000
     10       8.6890      0.00000
     11       8.7385      0.00000
     12       9.6105      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8811      1.00000
      2      -8.4849      1.00000
      3      -6.5251      1.00000
      4      -3.6452      1.00000
      5      -0.3980      1.00000
      6       3.5794     -0.00000
      7       5.6327     -0.00000
      8       7.5627     -0.00000
      9       7.6139     -0.00000
     10       8.6890      0.00000
     11       8.7385      0.00000
     12       9.6105      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8811      1.00000
      2      -8.4849      1.00000
      3      -6.5251      1.00000
      4      -3.6452      1.00000
      5      -0.3980      1.00000
      6       3.5794     -0.00000
      7       5.6327     -0.00000
      8       7.5627     -0.00000
      9       7.6139     -0.00000
     10       8.6890      0.00000
     11       8.7385      0.00000
     12       9.6105      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0062      1.00000
      2      -6.6010      1.00000
      3      -4.6424      1.00000
      4      -1.7623      1.00000
      5       1.3641      1.00000
      6       3.2699     -0.00003
      7       4.6133     -0.00000
      8       5.3600     -0.00000
      9       6.3787     -0.00000
     10       6.7334     -0.00000
     11       7.3966     -0.00000
     12       8.0585     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0062      1.00000
      2      -6.6010      1.00000
      3      -4.6424      1.00000
      4      -1.7623      1.00000
      5       1.3641      1.00000
      6       3.2699     -0.00003
      7       4.6134     -0.00000
      8       5.3600     -0.00000
      9       6.3787     -0.00000
     10       6.7334     -0.00000
     11       7.3966     -0.00000
     12       8.0585     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0062      1.00000
      2      -6.6010      1.00000
      3      -4.6424      1.00000
      4      -1.7623      1.00000
      5       1.3641      1.00000
      6       3.2699     -0.00003
      7       4.6133     -0.00000
      8       5.3600     -0.00000
      9       6.3787     -0.00000
     10       6.7334     -0.00000
     11       7.3966     -0.00000
     12       8.0585     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0062      1.00000
      2      -6.6010      1.00000
      3      -4.6424      1.00000
      4      -1.7623      1.00000
      5       1.3641      1.00000
      6       3.2699     -0.00003
      7       4.6133     -0.00000
      8       5.3600     -0.00000
      9       6.3787     -0.00000
     10       6.7334     -0.00000
     11       7.3966     -0.00000
     12       8.0585     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0062      1.00000
      2      -6.6010      1.00000
      3      -4.6424      1.00000
      4      -1.7623      1.00000
      5       1.3641      1.00000
      6       3.2699     -0.00003
      7       4.6133     -0.00000
      8       5.3600     -0.00000
      9       6.3787     -0.00000
     10       6.7334     -0.00000
     11       7.3966     -0.00000
     12       8.0585     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0062      1.00000
      2      -6.6010      1.00000
      3      -4.6424      1.00000
      4      -1.7623      1.00000
      5       1.3641      1.00000
      6       3.2699     -0.00003
      7       4.6134     -0.00000
      8       5.3600     -0.00000
      9       6.3787     -0.00000
     10       6.7334     -0.00000
     11       7.3966     -0.00000
     12       8.0585     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1802      1.00000
      2      -3.7684      1.00000
      3      -1.8642      1.00000
      4      -1.4321      1.00000
      5      -0.0872      1.00000
      6       1.2548      1.00000
      7       2.1359      1.00128
      8       4.1809     -0.00000
      9       4.7392     -0.00000
     10       5.9266     -0.00000
     11       7.1117     -0.00000
     12       7.7991     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1802      1.00000
      2      -3.7684      1.00000
      3      -1.8642      1.00000
      4      -1.4321      1.00000
      5      -0.0872      1.00000
      6       1.2548      1.00000
      7       2.1359      1.00128
      8       4.1809     -0.00000
      9       4.7392     -0.00000
     10       5.9266     -0.00000
     11       7.1117     -0.00000
     12       7.7991     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.1802      1.00000
      2      -3.7684      1.00000
      3      -1.8642      1.00000
      4      -1.4321      1.00000
      5      -0.0872      1.00000
      6       1.2548      1.00000
      7       2.1359      1.00128
      8       4.1809     -0.00000
      9       4.7392     -0.00000
     10       5.9266     -0.00000
     11       7.1117     -0.00000
     12       7.7991     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1802      1.00000
      2      -3.7684      1.00000
      3      -1.8642      1.00000
      4      -1.4321      1.00000
      5      -0.0872      1.00000
      6       1.2548      1.00000
      7       2.1359      1.00128
      8       4.1809     -0.00000
      9       4.7392     -0.00000
     10       5.9266     -0.00000
     11       7.1117     -0.00000
     12       7.7991     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1802      1.00000
      2      -3.7684      1.00000
      3      -1.8642      1.00000
      4      -1.4321      1.00000
      5      -0.0872      1.00000
      6       1.2548      1.00000
      7       2.1359      1.00128
      8       4.1809     -0.00000
      9       4.7392     -0.00000
     10       5.9266     -0.00000
     11       7.1117     -0.00000
     12       7.7991     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.1802      1.00000
      2      -3.7684      1.00000
      3      -1.8642      1.00000
      4      -1.4321      1.00000
      5      -0.0872      1.00000
      6       1.2548      1.00000
      7       2.1359      1.00128
      8       4.1809     -0.00000
      9       4.7392     -0.00000
     10       5.9266     -0.00000
     11       7.1117     -0.00000
     12       7.7991     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6574      1.00000
      2      -4.2383      1.00000
      3      -2.3010      1.00000
      4       0.4040      1.00000
      5       1.6404      1.00000
      6       1.9489      1.00001
      7       3.1385     -0.00098
      8       3.4096     -0.00000
      9       4.0930     -0.00000
     10       4.8628     -0.00000
     11       5.6827     -0.00000
     12       7.3806     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6574      1.00000
      2      -4.2383      1.00000
      3      -2.3010      1.00000
      4       0.4040      1.00000
      5       1.6404      1.00000
      6       1.9489      1.00001
      7       3.1385     -0.00098
      8       3.4096     -0.00000
      9       4.0930     -0.00000
     10       4.8628     -0.00000
     11       5.6827     -0.00000
     12       7.3806     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6574      1.00000
      2      -4.2383      1.00000
      3      -2.3010      1.00000
      4       0.4040      1.00000
      5       1.6404      1.00000
      6       1.9489      1.00001
      7       3.1385     -0.00098
      8       3.4096     -0.00000
      9       4.0930     -0.00000
     10       4.8628     -0.00000
     11       5.6827     -0.00000
     12       7.3806     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4018      1.00000
      2      -2.3373      1.00000
      3      -1.0151      1.00000
      4      -0.9577      1.00000
      5       0.5817      1.00000
      6       1.2701      1.00000
      7       1.4346      1.00000
      8       2.5026      0.93957
      9       4.1937     -0.00000
     10       4.3098     -0.00000
     11       5.0876     -0.00000
     12       6.6790     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4018      1.00000
      2      -2.3373      1.00000
      3      -1.0151      1.00000
      4      -0.9577      1.00000
      5       0.5817      1.00000
      6       1.2701      1.00000
      7       1.4346      1.00000
      8       2.5026      0.93956
      9       4.1937     -0.00000
     10       4.3098     -0.00000
     11       5.0876     -0.00000
     12       6.6790     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4018      1.00000
      2      -2.3373      1.00000
      3      -1.0151      1.00000
      4      -0.9577      1.00000
      5       0.5816      1.00000
      6       1.2701      1.00000
      7       1.4346      1.00000
      8       2.5026      0.93957
      9       4.1937     -0.00000
     10       4.3098     -0.00000
     11       5.0876     -0.00000
     12       6.6790     -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   5.472   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  -0.011   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  -0.011   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   5.472  -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  -0.011  -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
118.153 -63.095   0.000  -0.398   0.000  -0.000   0.025  -0.000
-63.095  33.694  -0.000   0.202  -0.000   0.000  -0.012   0.000
  0.000  -0.000   2.114   0.000  -0.000  -0.328  -0.000   0.000
 -0.398   0.202   0.000   1.635  -0.000  -0.000  -0.252   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
  0.025  -0.012  -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     29.9016: real time     30.0084
    FORNL :  cpu time      0.1783: real time      0.1796
    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
 -----------------------------------------------------------------------------------------------
   0.123E-06 -.325E-06 0.157E+03   0.418E-13 0.242E-13 -.156E+03   0.171E-07 0.444E-06 -.904E+00
   0.218E-05 0.481E-05 0.534E+02   -.149E-12 -.889E-13 -.527E+02   -.220E-05 -.521E-05 -.482E+00
   -.887E-06 0.156E-05 -.548E+02   0.150E-12 0.882E-13 0.540E+02   0.143E-05 -.197E-05 0.755E+00
   -.724E-06 0.157E-05 -.155E+03   -.392E-13 -.242E-13 0.155E+03   0.526E-06 -.116E-05 0.617E+00
 -----------------------------------------------------------------------------------------------
   0.156E-05 0.848E-05 0.222E-01   0.416E-14 -.674E-15 0.284E-13   -.225E-06 -.789E-05 -.135E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.003862
      1.42873      0.82488      2.33311        -0.000000     -0.000000      0.190089
      2.85746      1.64976      4.60651         0.000001      0.000000     -0.064132
      0.00000      0.00000      6.99107        -0.000001     -0.000000     -0.129819
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.009075


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97393451 eV

  energy  without entropy=      -10.97090541  energy(sigma->0) =      -10.97292481
 
 d Force = 0.7769304E-02[ 0.356E-02, 0.120E-01]  d Energy = 0.7973148E-02-0.204E-03
 d Force =-0.3331810E+01[-0.336E+01,-0.331E+01]  d Ewald  =-0.3331828E+01 0.182E-04


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


    POTLOK:  cpu time      1.1987: real time      1.2014


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.101E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.0765
 eigenvalue spectrum of G is  3.0765


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


    WAVPRE:  cpu time      0.0037: real time      0.1151
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0179: real time      0.0179
    POTLOK:  cpu time      1.1998: real time      1.2025
    EDDIAG:  cpu time     40.9341: real time     41.0889
    CHARGE:  cpu time      0.0733: real time      0.0737
 writing wavefunctions
     LOOP+:  cpu time    749.1683: real time    752.1235


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


    POTLOK:  cpu time      0.4096: real time      0.4109
    SETDIJ:  cpu time      0.7900: real time      0.7915
    TRIAL :  cpu time     40.9543: real time     41.1064
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0745
    --------------------------------------------
      LOOP:  cpu time     42.2313: real time     42.3869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3387366E-03  (-0.9200833E-03)
 number of electron      12.0000000 magnetization      -0.0000465
 augmentation part       -0.0016902 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.48252549
  -Hartree energ DENC   =      -515.55062490
  -exchange      EXHF   =        26.59742922
  -V(xc)+E(xc)   XCENC  =       -66.86996290
  PAW double counting   =     82165.70490685   -82084.94566568
  entropy T*S    EENTRO =        -0.00264686
  eigenvalues    EBANDS =       -34.29890289
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97358956 eV

  energy without entropy =      -10.97094270  energy(sigma->0) =      -10.97270727
  exchange ACFDT corr.  =        -0.00419179  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4090: real time      0.4102
    SETDIJ:  cpu time      0.7918: real time      0.7932
    TRIAL :  cpu time     40.9757: real time     41.1310
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     42.2524: real time     42.4106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6698656E-03  (-0.5085815E-03)
 number of electron      12.0000000 magnetization      -0.0000455
 augmentation part       -0.0016851 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.48252549
  -Hartree energ DENC   =      -515.93990381
  -exchange      EXHF   =        26.60009911
  -V(xc)+E(xc)   XCENC  =       -66.86912818
  PAW double counting   =     82170.48748329   -82089.72833272
  entropy T*S    EENTRO =        -0.00257199
  eigenvalues    EBANDS =       -33.91378890
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97425942 eV

  energy without entropy =      -10.97168743  energy(sigma->0) =      -10.97340209
  exchange ACFDT corr.  =        -0.00411528  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4098: real time      0.4110
    SETDIJ:  cpu time      0.7909: real time      0.7924
    TRIAL :  cpu time     40.9193: real time     41.0693
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     42.1961: real time     42.3492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3542171E-03  (-0.2965038E-03)
 number of electron      12.0000000 magnetization      -0.0000445
 augmentation part       -0.0016746 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.48252549
  -Hartree energ DENC   =      -516.22693485
  -exchange      EXHF   =        26.60239549
  -V(xc)+E(xc)   XCENC  =       -66.86841212
  PAW double counting   =     82177.64977621   -82096.89064389
  entropy T*S    EENTRO =        -0.00253776
  eigenvalues    EBANDS =       -33.63018114
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97461364 eV

  energy without entropy =      -10.97207588  energy(sigma->0) =      -10.97376772
  exchange ACFDT corr.  =        -0.00404448  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4099: real time      0.4111
    SETDIJ:  cpu time      0.7900: real time      0.7915
    TRIAL :  cpu time     40.9291: real time     41.0798
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     42.2049: real time     42.3586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2331002E-03  (-0.2026803E-03)
 number of electron      12.0000000 magnetization      -0.0000435
 augmentation part       -0.0016618 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.48252549
  -Hartree energ DENC   =      -516.24791173
  -exchange      EXHF   =        26.60315343
  -V(xc)+E(xc)   XCENC  =       -66.86819147
  PAW double counting   =     82186.05299211   -82105.29385933
  entropy T*S    EENTRO =        -0.00253165
  eigenvalues    EBANDS =       -33.61045064
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97484674 eV

  energy without entropy =      -10.97231509  energy(sigma->0) =      -10.97400286
  exchange ACFDT corr.  =        -0.00401105  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4089: real time      0.4100
    SETDIJ:  cpu time      0.7898: real time      0.7912
    TRIAL :  cpu time     40.9897: real time     41.1426
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0740: real time      0.0743
    --------------------------------------------
      LOOP:  cpu time     42.2638: real time     42.4196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1543536E-03  (-0.1006745E-03)
 number of electron      12.0000000 magnetization      -0.0000424
 augmentation part       -0.0016496 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.48252549
  -Hartree energ DENC   =      -516.12039646
  -exchange      EXHF   =        26.60286332
  -V(xc)+E(xc)   XCENC  =       -66.86830662
  PAW double counting   =     82194.82005808   -82114.06086945
  entropy T*S    EENTRO =        -0.00252823
  eigenvalues    EBANDS =       -33.73777696
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97500109 eV

  energy without entropy =      -10.97247286  energy(sigma->0) =      -10.97415835
  exchange ACFDT corr.  =        -0.00400301  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7892: real time      0.7906
    TRIAL :  cpu time     40.9583: real time     41.1091
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0739: real time      0.0742
    --------------------------------------------
      LOOP:  cpu time     42.2324: real time     42.3862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7245488E-04  (-0.5304702E-04)
 number of electron      12.0000000 magnetization      -0.0000414
 augmentation part       -0.0016394 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.48252549
  -Hartree energ DENC   =      -516.02154079
  -exchange      EXHF   =        26.60249697
  -V(xc)+E(xc)   XCENC  =       -66.86843812
  PAW double counting   =     82204.01519123   -82123.25595234
  entropy T*S    EENTRO =        -0.00251519
  eigenvalues    EBANDS =       -33.83626092
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97507355 eV

  energy without entropy =      -10.97255836  energy(sigma->0) =      -10.97423515
  exchange ACFDT corr.  =        -0.00399689  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4098: real time      0.4110
    SETDIJ:  cpu time      0.7905: real time      0.7920
    TRIAL :  cpu time     40.8987: real time     41.0498
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     42.1748: real time     42.3289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4382521E-04  (-0.4054233E-04)
 number of electron      12.0000000 magnetization      -0.0000403
 augmentation part       -0.0016311 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.48252549
  -Hartree energ DENC   =      -516.01720590
  -exchange      EXHF   =        26.60249155
  -V(xc)+E(xc)   XCENC  =       -66.86844414
  PAW double counting   =     82213.07705796   -82132.31778133
  entropy T*S    EENTRO =        -0.00249582
  eigenvalues    EBANDS =       -33.84067897
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97511737 eV

  energy without entropy =      -10.97262156  energy(sigma->0) =      -10.97428544
  exchange ACFDT corr.  =        -0.00398174  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4090: real time      0.4102
    SETDIJ:  cpu time      0.7921: real time      0.7935
    TRIAL :  cpu time     41.0441: real time     41.1948
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     42.3210: real time     42.4748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3220798E-04  (-0.2244158E-04)
 number of electron      12.0000000 magnetization      -0.0000393
 augmentation part       -0.0016242 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.48252549
  -Hartree energ DENC   =      -516.06207080
  -exchange      EXHF   =        26.60269654
  -V(xc)+E(xc)   XCENC  =       -66.86837814
  PAW double counting   =     82221.63587047   -82140.87658077
  entropy T*S    EENTRO =        -0.00247755
  eigenvalues    EBANDS =       -33.79614973
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97514958 eV

  energy without entropy =      -10.97267203  energy(sigma->0) =      -10.97432373
  exchange ACFDT corr.  =        -0.00396100  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7901: real time      0.7916
    TRIAL :  cpu time     40.9546: real time     41.1065
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     42.2298: real time     42.3846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1813430E-04  (-0.1505422E-04)
 number of electron      12.0000000 magnetization      -0.0000382
 augmentation part       -0.0016186 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.48252549
  -Hartree energ DENC   =      -516.09459628
  -exchange      EXHF   =        26.60286024
  -V(xc)+E(xc)   XCENC  =       -66.86832577
  PAW double counting   =     82229.44462925   -82148.68533611
  entropy T*S    EENTRO =        -0.00246360
  eigenvalues    EBANDS =       -33.76388014
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97516772 eV

  energy without entropy =      -10.97270411  energy(sigma->0) =      -10.97434652
  exchange ACFDT corr.  =        -0.00394175  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4084: real time      0.4096
    SETDIJ:  cpu time      0.7900: real time      0.7915
    TRIAL :  cpu time     40.9277: real time     41.0794
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0740: real time      0.0744
    --------------------------------------------
      LOOP:  cpu time     42.2017: real time     42.3564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1311412E-04  (-0.1078500E-04)
 number of electron      12.0000000 magnetization      -0.0000372
 augmentation part       -0.0016139 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.48252549
  -Hartree energ DENC   =      -516.09425412
  -exchange      EXHF   =        26.60289375
  -V(xc)+E(xc)   XCENC  =       -66.86831798
  PAW double counting   =     82236.19810398   -82155.43882046
  entropy T*S    EENTRO =        -0.00245265
  eigenvalues    EBANDS =       -33.76428104
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97518083 eV

  energy without entropy =      -10.97272819  energy(sigma->0) =      -10.97436328
  exchange ACFDT corr.  =        -0.00392690  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4096: real time      0.4108
    SETDIJ:  cpu time      0.7905: real time      0.7919
    TRIAL :  cpu time     40.9211: real time     41.0725
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.8287: real time     40.9811
    CHARGE:  cpu time      0.0736: real time      0.0740
    --------------------------------------------
      LOOP:  cpu time     83.0251: real time     83.3318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9140401E-05  (-0.6531727E-05)
 number of electron      12.0000000 magnetization      -0.0000363
 augmentation part       -0.0016098 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.48252549
  -Hartree energ DENC   =      -516.07697234
  -exchange      EXHF   =        26.60284434
  -V(xc)+E(xc)   XCENC  =       -66.86833478
  PAW double counting   =     82242.02208416   -82161.26280221
  entropy T*S    EENTRO =        -0.00244233
  eigenvalues    EBANDS =       -33.78152659
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97518997 eV

  energy without entropy =      -10.97274764  energy(sigma->0) =      -10.97437586
  exchange ACFDT corr.  =        -0.00391509  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9734


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2922       2 -70.2762       3 -70.2868       4 -70.3044
 
 
 
 E-fermi :   2.6339     XC(G=0):  -4.7690     alpha+bet : -8.1680

 Fermi energy:         2.6339164190

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2965      1.00000
      2      -9.8930      1.00000
      3      -7.9377      1.00000
      4      -5.0629      1.00000
      5      -1.7786      1.00000
      6       2.3622      1.03286
      7       4.4945     -0.00000
      8       6.5416     -0.00000
      9       6.6880     -0.00000
     10      10.7435      0.00000
     11      10.9522      0.00000
     12      15.5976      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8290      1.00000
      2      -9.4241      1.00000
      3      -7.4687      1.00000
      4      -4.5879      1.00000
      5      -1.3176      1.00000
      6       2.7852      0.02460
      7       4.8846     -0.00000
      8       6.9208     -0.00000
      9       7.0584     -0.00000
     10      10.7072      0.00000
     11      11.1405      0.00000
     12      11.3552      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8290      1.00000
      2      -9.4241      1.00000
      3      -7.4687      1.00000
      4      -4.5879      1.00000
      5      -1.3176      1.00000
      6       2.7852      0.02460
      7       4.8846     -0.00000
      8       6.9208     -0.00000
      9       7.0584     -0.00000
     10      10.7072      0.00000
     11      11.1404      0.00000
     12      11.3552      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8290      1.00000
      2      -9.4241      1.00000
      3      -7.4687      1.00000
      4      -4.5879      1.00000
      5      -1.3176      1.00000
      6       2.7852      0.02460
      7       4.8846     -0.00000
      8       6.9208     -0.00000
      9       7.0584     -0.00000
     10      10.7072      0.00000
     11      11.1405      0.00000
     12      11.3552      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4251      1.00000
      2      -8.0149      1.00000
      3      -6.0590      1.00000
      4      -3.1648      1.00000
      5       0.0579      1.00000
      6       3.9182     -0.00000
      7       5.4667     -0.00000
      8       6.2119     -0.00000
      9       6.8590     -0.00000
     10       8.0824     -0.00000
     11       8.2389      0.00000
     12       8.6634      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4251      1.00000
      2      -8.0149      1.00000
      3      -6.0590      1.00000
      4      -3.1648      1.00000
      5       0.0579      1.00000
      6       3.9182     -0.00000
      7       5.4667     -0.00000
      8       6.2119     -0.00000
      9       6.8590     -0.00000
     10       8.0824     -0.00000
     11       8.2389      0.00000
     12       8.6634      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4251      1.00000
      2      -8.0149      1.00000
      3      -6.0590      1.00000
      4      -3.1648      1.00000
      5       0.0579      1.00000
      6       3.9182     -0.00000
      7       5.4667     -0.00000
      8       6.2119     -0.00000
      9       6.8590     -0.00000
     10       8.0824     -0.00000
     11       8.2389      0.00000
     12       8.6634      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0764      1.00000
      2      -5.6573      1.00000
      3      -3.7082      1.00000
      4      -0.8919      1.00000
      5       0.4671      1.00000
      6       1.9047      1.00000
      7       2.6275      0.52832
      8       3.8724     -0.00000
      9       6.0939     -0.00000
     10       6.6277     -0.00000
     11       8.0350     -0.00000
     12       9.2360      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0764      1.00000
      2      -5.6573      1.00000
      3      -3.7082      1.00000
      4      -0.8919      1.00000
      5       0.4671      1.00000
      6       1.9047      1.00000
      7       2.6275      0.52833
      8       3.8724     -0.00000
      9       6.0939     -0.00000
     10       6.6277     -0.00000
     11       8.0350     -0.00000
     12       9.2252      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0764      1.00000
      2      -5.6573      1.00000
      3      -3.7082      1.00000
      4      -0.8919      1.00000
      5       0.4671      1.00000
      6       1.9047      1.00000
      7       2.6275      0.52831
      8       3.8724     -0.00000
      9       6.0939     -0.00000
     10       6.6277     -0.00000
     11       8.0350     -0.00000
     12       9.2272      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7959      1.00000
      2      -3.7439      1.00000
      3      -2.4292      1.00000
      4      -2.3372      1.00000
      5      -0.7391      1.00000
      6       0.0803      1.00000
      7       2.4238      1.02981
      8       2.8794     -0.03546
      9       5.3194     -0.00000
     10       5.7983     -0.00000
     11       8.5792      0.00000
     12       9.1350      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7959      1.00000
      2      -3.7439      1.00000
      3      -2.4292      1.00000
      4      -2.3372      1.00000
      5      -0.7391      1.00000
      6       0.0803      1.00000
      7       2.4238      1.02981
      8       2.8794     -0.03546
      9       5.3194     -0.00000
     10       5.7983     -0.00000
     11       8.5792      0.00000
     12       9.1465      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7959      1.00000
      2      -3.7439      1.00000
      3      -2.4292      1.00000
      4      -2.3372      1.00000
      5      -0.7391      1.00000
      6       0.0803      1.00000
      7       2.4238      1.02981
      8       2.8794     -0.03546
      9       5.3194     -0.00000
     10       5.7983     -0.00000
     11       8.5792      0.00000
     12       9.1884      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8935      1.00000
      2      -8.4851      1.00000
      3      -6.5293      1.00000
      4      -3.6385      1.00000
      5      -0.3969      1.00000
      6       3.5919     -0.00000
      7       5.6366     -0.00000
      8       7.5642     -0.00000
      9       7.6136     -0.00000
     10       8.6809      0.00000
     11       8.7289      0.00000
     12       9.6100      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8935      1.00000
      2      -8.4851      1.00000
      3      -6.5293      1.00000
      4      -3.6385      1.00000
      5      -0.3969      1.00000
      6       3.5919     -0.00000
      7       5.6366     -0.00000
      8       7.5642     -0.00000
      9       7.6136     -0.00000
     10       8.6809      0.00000
     11       8.7289      0.00000
     12       9.6100      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8935      1.00000
      2      -8.4851      1.00000
      3      -6.5293      1.00000
      4      -3.6385      1.00000
      5      -0.3969      1.00000
      6       3.5919     -0.00000
      7       5.6366     -0.00000
      8       7.5642     -0.00000
      9       7.6136     -0.00000
     10       8.6809      0.00000
     11       8.7289      0.00000
     12       9.6095      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0188      1.00000
      2      -6.6013      1.00000
      3      -4.6469      1.00000
      4      -1.7562      1.00000
      5       1.3640      1.00000
      6       3.2590     -0.00005
      7       4.6139     -0.00000
      8       5.3667     -0.00000
      9       6.3745     -0.00000
     10       6.7272     -0.00000
     11       7.3970     -0.00000
     12       8.0593     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0188      1.00000
      2      -6.6013      1.00000
      3      -4.6469      1.00000
      4      -1.7562      1.00000
      5       1.3640      1.00000
      6       3.2590     -0.00005
      7       4.6139     -0.00000
      8       5.3667     -0.00000
      9       6.3745     -0.00000
     10       6.7272     -0.00000
     11       7.3970     -0.00000
     12       8.0593     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0188      1.00000
      2      -6.6013      1.00000
      3      -4.6469      1.00000
      4      -1.7562      1.00000
      5       1.3640      1.00000
      6       3.2590     -0.00005
      7       4.6139     -0.00000
      8       5.3667     -0.00000
      9       6.3745     -0.00000
     10       6.7272     -0.00000
     11       7.3970     -0.00000
     12       8.0593     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0188      1.00000
      2      -6.6013      1.00000
      3      -4.6469      1.00000
      4      -1.7562      1.00000
      5       1.3640      1.00000
      6       3.2590     -0.00005
      7       4.6139     -0.00000
      8       5.3667     -0.00000
      9       6.3745     -0.00000
     10       6.7272     -0.00000
     11       7.3970     -0.00000
     12       8.0593     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0188      1.00000
      2      -6.6013      1.00000
      3      -4.6469      1.00000
      4      -1.7562      1.00000
      5       1.3640      1.00000
      6       3.2590     -0.00005
      7       4.6139     -0.00000
      8       5.3667     -0.00000
      9       6.3745     -0.00000
     10       6.7272     -0.00000
     11       7.3970     -0.00000
     12       8.0593     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0188      1.00000
      2      -6.6013      1.00000
      3      -4.6469      1.00000
      4      -1.7562      1.00000
      5       1.3640      1.00000
      6       3.2590     -0.00005
      7       4.6139     -0.00000
      8       5.3667     -0.00000
      9       6.3745     -0.00000
     10       6.7272     -0.00000
     11       7.3970     -0.00000
     12       8.0593     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1930      1.00000
      2      -3.7688      1.00000
      3      -1.8691      1.00000
      4      -1.4448      1.00000
      5      -0.0867      1.00000
      6       1.2588      1.00000
      7       2.1328      1.00112
      8       4.1802     -0.00000
      9       4.7436     -0.00000
     10       5.9179     -0.00000
     11       7.1132     -0.00000
     12       7.8014     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1930      1.00000
      2      -3.7688      1.00000
      3      -1.8691      1.00000
      4      -1.4448      1.00000
      5      -0.0867      1.00000
      6       1.2588      1.00000
      7       2.1328      1.00112
      8       4.1802     -0.00000
      9       4.7436     -0.00000
     10       5.9179     -0.00000
     11       7.1132     -0.00000
     12       7.8014     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.1930      1.00000
      2      -3.7688      1.00000
      3      -1.8691      1.00000
      4      -1.4448      1.00000
      5      -0.0867      1.00000
      6       1.2588      1.00000
      7       2.1328      1.00112
      8       4.1802     -0.00000
      9       4.7436     -0.00000
     10       5.9179     -0.00000
     11       7.1132     -0.00000
     12       7.8014     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1930      1.00000
      2      -3.7688      1.00000
      3      -1.8691      1.00000
      4      -1.4448      1.00000
      5      -0.0867      1.00000
      6       1.2588      1.00000
      7       2.1328      1.00112
      8       4.1802     -0.00000
      9       4.7436     -0.00000
     10       5.9179     -0.00000
     11       7.1132     -0.00000
     12       7.8014     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1930      1.00000
      2      -3.7688      1.00000
      3      -1.8691      1.00000
      4      -1.4448      1.00000
      5      -0.0867      1.00000
      6       1.2588      1.00000
      7       2.1328      1.00112
      8       4.1802     -0.00000
      9       4.7436     -0.00000
     10       5.9179     -0.00000
     11       7.1132     -0.00000
     12       7.8014     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.1930      1.00000
      2      -3.7688      1.00000
      3      -1.8691      1.00000
      4      -1.4448      1.00000
      5      -0.0867      1.00000
      6       1.2588      1.00000
      7       2.1328      1.00112
      8       4.1802     -0.00000
      9       4.7436     -0.00000
     10       5.9179     -0.00000
     11       7.1132     -0.00000
     12       7.8014     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6702      1.00000
      2      -4.2387      1.00000
      3      -2.3058      1.00000
      4       0.4077      1.00000
      5       1.6289      1.00000
      6       1.9374      1.00000
      7       3.1385     -0.00106
      8       3.4093     -0.00000
      9       4.0933     -0.00000
     10       4.8586     -0.00000
     11       5.6790     -0.00000
     12       7.3900     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6702      1.00000
      2      -4.2387      1.00000
      3      -2.3058      1.00000
      4       0.4077      1.00000
      5       1.6289      1.00000
      6       1.9374      1.00000
      7       3.1385     -0.00106
      8       3.4093     -0.00000
      9       4.0933     -0.00000
     10       4.8586     -0.00000
     11       5.6790     -0.00000
     12       7.3900     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6702      1.00000
      2      -4.2387      1.00000
      3      -2.3058      1.00000
      4       0.4077      1.00000
      5       1.6289      1.00000
      6       1.9374      1.00000
      7       3.1385     -0.00106
      8       3.4093     -0.00000
      9       4.0933     -0.00000
     10       4.8586     -0.00000
     11       5.6790     -0.00000
     12       7.3900     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4140      1.00000
      2      -2.3513      1.00000
      3      -1.0154      1.00000
      4      -0.9587      1.00000
      5       0.5769      1.00000
      6       1.2574      1.00000
      7       1.4305      1.00000
      8       2.5035      0.94315
      9       4.1981     -0.00000
     10       4.3147     -0.00000
     11       5.0861     -0.00000
     12       6.6790     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4140      1.00000
      2      -2.3513      1.00000
      3      -1.0154      1.00000
      4      -0.9587      1.00000
      5       0.5769      1.00000
      6       1.2574      1.00000
      7       1.4305      1.00000
      8       2.5035      0.94316
      9       4.1981     -0.00000
     10       4.3147     -0.00000
     11       5.0861     -0.00000
     12       6.6790     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4140      1.00000
      2      -2.3512      1.00000
      3      -1.0154      1.00000
      4      -0.9587      1.00000
      5       0.5769      1.00000
      6       1.2574      1.00000
      7       1.4305      1.00000
      8       2.5035      0.94315
      9       4.1981     -0.00000
     10       4.3147     -0.00000
     11       5.0861     -0.00000
     12       6.6790     -0.00000
 Fermi energy:         2.6339164190

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2965      1.00000
      2      -9.8930      1.00000
      3      -7.9377      1.00000
      4      -5.0629      1.00000
      5      -1.7787      1.00000
      6       2.3621      1.03285
      7       4.4945     -0.00000
      8       6.5416     -0.00000
      9       6.6880     -0.00000
     10      10.7434      0.00000
     11      10.9522      0.00000
     12      15.6344      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8290      1.00000
      2      -9.4241      1.00000
      3      -7.4687      1.00000
      4      -4.5879      1.00000
      5      -1.3177      1.00000
      6       2.7851      0.02468
      7       4.8846     -0.00000
      8       6.9208     -0.00000
      9       7.0584     -0.00000
     10      10.7072      0.00000
     11      11.1405      0.00000
     12      11.3552      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8290      1.00000
      2      -9.4241      1.00000
      3      -7.4687      1.00000
      4      -4.5879      1.00000
      5      -1.3177      1.00000
      6       2.7851      0.02468
      7       4.8846     -0.00000
      8       6.9208     -0.00000
      9       7.0584     -0.00000
     10      10.7072      0.00000
     11      11.1405      0.00000
     12      11.3552      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8290      1.00000
      2      -9.4241      1.00000
      3      -7.4687      1.00000
      4      -4.5879      1.00000
      5      -1.3177      1.00000
      6       2.7851      0.02468
      7       4.8846     -0.00000
      8       6.9208     -0.00000
      9       7.0584     -0.00000
     10      10.7072      0.00000
     11      11.1404      0.00000
     12      11.3552      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4251      1.00000
      2      -8.0149      1.00000
      3      -6.0590      1.00000
      4      -3.1649      1.00000
      5       0.0579      1.00000
      6       3.9181     -0.00000
      7       5.4667     -0.00000
      8       6.2119     -0.00000
      9       6.8590     -0.00000
     10       8.0824     -0.00000
     11       8.2389      0.00000
     12       8.6634      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4251      1.00000
      2      -8.0149      1.00000
      3      -6.0590      1.00000
      4      -3.1649      1.00000
      5       0.0579      1.00000
      6       3.9181     -0.00000
      7       5.4667     -0.00000
      8       6.2119     -0.00000
      9       6.8590     -0.00000
     10       8.0824     -0.00000
     11       8.2389      0.00000
     12       8.6634      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4251      1.00000
      2      -8.0149      1.00000
      3      -6.0590      1.00000
      4      -3.1649      1.00000
      5       0.0579      1.00000
      6       3.9181     -0.00000
      7       5.4667     -0.00000
      8       6.2119     -0.00000
      9       6.8590     -0.00000
     10       8.0824     -0.00000
     11       8.2389      0.00000
     12       8.6634      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0764      1.00000
      2      -5.6573      1.00000
      3      -3.7082      1.00000
      4      -0.8919      1.00000
      5       0.4671      1.00000
      6       1.9047      1.00000
      7       2.6274      0.52860
      8       3.8724     -0.00000
      9       6.0938     -0.00000
     10       6.6276     -0.00000
     11       8.0350     -0.00000
     12       9.2211      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0764      1.00000
      2      -5.6573      1.00000
      3      -3.7082      1.00000
      4      -0.8919      1.00000
      5       0.4671      1.00000
      6       1.9047      1.00000
      7       2.6274      0.52860
      8       3.8724     -0.00000
      9       6.0938     -0.00000
     10       6.6276     -0.00000
     11       8.0350     -0.00000
     12       9.2263      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.0764      1.00000
      2      -5.6573      1.00000
      3      -3.7082      1.00000
      4      -0.8919      1.00000
      5       0.4671      1.00000
      6       1.9047      1.00000
      7       2.6274      0.52861
      8       3.8724     -0.00000
      9       6.0938     -0.00000
     10       6.6276     -0.00000
     11       8.0350     -0.00000
     12       9.2211      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7959      1.00000
      2      -3.7439      1.00000
      3      -2.4292      1.00000
      4      -2.3372      1.00000
      5      -0.7391      1.00000
      6       0.0803      1.00000
      7       2.4237      1.02982
      8       2.8794     -0.03546
      9       5.3193     -0.00000
     10       5.7983     -0.00000
     11       8.5792      0.00000
     12       9.1510      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7959      1.00000
      2      -3.7439      1.00000
      3      -2.4292      1.00000
      4      -2.3372      1.00000
      5      -0.7391      1.00000
      6       0.0803      1.00000
      7       2.4237      1.02982
      8       2.8794     -0.03546
      9       5.3193     -0.00000
     10       5.7983     -0.00000
     11       8.5792      0.00000
     12       9.1467      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7959      1.00000
      2      -3.7439      1.00000
      3      -2.4292      1.00000
      4      -2.3372      1.00000
      5      -0.7391      1.00000
      6       0.0803      1.00000
      7       2.4237      1.02982
      8       2.8794     -0.03546
      9       5.3193     -0.00000
     10       5.7983     -0.00000
     11       8.5792      0.00000
     12       9.1455      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8935      1.00000
      2      -8.4851      1.00000
      3      -6.5293      1.00000
      4      -3.6385      1.00000
      5      -0.3969      1.00000
      6       3.5919     -0.00000
      7       5.6366     -0.00000
      8       7.5642     -0.00000
      9       7.6136     -0.00000
     10       8.6808      0.00000
     11       8.7290      0.00000
     12       9.6100      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8935      1.00000
      2      -8.4851      1.00000
      3      -6.5293      1.00000
      4      -3.6385      1.00000
      5      -0.3969      1.00000
      6       3.5919     -0.00000
      7       5.6366     -0.00000
      8       7.5642     -0.00000
      9       7.6136     -0.00000
     10       8.6808      0.00000
     11       8.7290      0.00000
     12       9.6099      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.8935      1.00000
      2      -8.4851      1.00000
      3      -6.5293      1.00000
      4      -3.6385      1.00000
      5      -0.3969      1.00000
      6       3.5919     -0.00000
      7       5.6366     -0.00000
      8       7.5642     -0.00000
      9       7.6136     -0.00000
     10       8.6808      0.00000
     11       8.7290      0.00000
     12       9.6100      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0188      1.00000
      2      -6.6013      1.00000
      3      -4.6469      1.00000
      4      -1.7562      1.00000
      5       1.3640      1.00000
      6       3.2589     -0.00005
      7       4.6139     -0.00000
      8       5.3667     -0.00000
      9       6.3744     -0.00000
     10       6.7272     -0.00000
     11       7.3970     -0.00000
     12       8.0593     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0188      1.00000
      2      -6.6013      1.00000
      3      -4.6469      1.00000
      4      -1.7562      1.00000
      5       1.3640      1.00000
      6       3.2589     -0.00005
      7       4.6139     -0.00000
      8       5.3667     -0.00000
      9       6.3744     -0.00000
     10       6.7272     -0.00000
     11       7.3970     -0.00000
     12       8.0593     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0188      1.00000
      2      -6.6013      1.00000
      3      -4.6469      1.00000
      4      -1.7562      1.00000
      5       1.3640      1.00000
      6       3.2589     -0.00005
      7       4.6139     -0.00000
      8       5.3667     -0.00000
      9       6.3744     -0.00000
     10       6.7272     -0.00000
     11       7.3970     -0.00000
     12       8.0593     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0188      1.00000
      2      -6.6013      1.00000
      3      -4.6469      1.00000
      4      -1.7562      1.00000
      5       1.3640      1.00000
      6       3.2589     -0.00005
      7       4.6139     -0.00000
      8       5.3667     -0.00000
      9       6.3744     -0.00000
     10       6.7272     -0.00000
     11       7.3970     -0.00000
     12       8.0593     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0188      1.00000
      2      -6.6013      1.00000
      3      -4.6469      1.00000
      4      -1.7562      1.00000
      5       1.3640      1.00000
      6       3.2589     -0.00005
      7       4.6139     -0.00000
      8       5.3667     -0.00000
      9       6.3744     -0.00000
     10       6.7272     -0.00000
     11       7.3970     -0.00000
     12       8.0593     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0188      1.00000
      2      -6.6013      1.00000
      3      -4.6469      1.00000
      4      -1.7562      1.00000
      5       1.3640      1.00000
      6       3.2589     -0.00005
      7       4.6139     -0.00000
      8       5.3667     -0.00000
      9       6.3744     -0.00000
     10       6.7272     -0.00000
     11       7.3970     -0.00000
     12       8.0593     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1930      1.00000
      2      -3.7688      1.00000
      3      -1.8691      1.00000
      4      -1.4448      1.00000
      5      -0.0867      1.00000
      6       1.2588      1.00000
      7       2.1328      1.00112
      8       4.1802     -0.00000
      9       4.7436     -0.00000
     10       5.9179     -0.00000
     11       7.1132     -0.00000
     12       7.8014     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1930      1.00000
      2      -3.7688      1.00000
      3      -1.8691      1.00000
      4      -1.4448      1.00000
      5      -0.0867      1.00000
      6       1.2588      1.00000
      7       2.1328      1.00112
      8       4.1802     -0.00000
      9       4.7436     -0.00000
     10       5.9179     -0.00000
     11       7.1132     -0.00000
     12       7.8014     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.1930      1.00000
      2      -3.7688      1.00000
      3      -1.8691      1.00000
      4      -1.4448      1.00000
      5      -0.0867      1.00000
      6       1.2588      1.00000
      7       2.1328      1.00112
      8       4.1802     -0.00000
      9       4.7436     -0.00000
     10       5.9179     -0.00000
     11       7.1132     -0.00000
     12       7.8014     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1930      1.00000
      2      -3.7688      1.00000
      3      -1.8691      1.00000
      4      -1.4448      1.00000
      5      -0.0867      1.00000
      6       1.2588      1.00000
      7       2.1328      1.00112
      8       4.1802     -0.00000
      9       4.7436     -0.00000
     10       5.9179     -0.00000
     11       7.1132     -0.00000
     12       7.8014     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1930      1.00000
      2      -3.7688      1.00000
      3      -1.8691      1.00000
      4      -1.4448      1.00000
      5      -0.0867      1.00000
      6       1.2588      1.00000
      7       2.1328      1.00112
      8       4.1802     -0.00000
      9       4.7436     -0.00000
     10       5.9179     -0.00000
     11       7.1132     -0.00000
     12       7.8014     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.1930      1.00000
      2      -3.7688      1.00000
      3      -1.8691      1.00000
      4      -1.4448      1.00000
      5      -0.0867      1.00000
      6       1.2588      1.00000
      7       2.1328      1.00112
      8       4.1802     -0.00000
      9       4.7436     -0.00000
     10       5.9179     -0.00000
     11       7.1132     -0.00000
     12       7.8014     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6703      1.00000
      2      -4.2387      1.00000
      3      -2.3058      1.00000
      4       0.4077      1.00000
      5       1.6289      1.00000
      6       1.9374      1.00000
      7       3.1385     -0.00106
      8       3.4092     -0.00000
      9       4.0933     -0.00000
     10       4.8586     -0.00000
     11       5.6790     -0.00000
     12       7.3899     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6703      1.00000
      2      -4.2387      1.00000
      3      -2.3058      1.00000
      4       0.4077      1.00000
      5       1.6289      1.00000
      6       1.9374      1.00000
      7       3.1385     -0.00106
      8       3.4092     -0.00000
      9       4.0933     -0.00000
     10       4.8586     -0.00000
     11       5.6790     -0.00000
     12       7.3899     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6703      1.00000
      2      -4.2387      1.00000
      3      -2.3058      1.00000
      4       0.4077      1.00000
      5       1.6289      1.00000
      6       1.9374      1.00000
      7       3.1385     -0.00106
      8       3.4092     -0.00000
      9       4.0933     -0.00000
     10       4.8586     -0.00000
     11       5.6790     -0.00000
     12       7.3899     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4140      1.00000
      2      -2.3513      1.00000
      3      -1.0154      1.00000
      4      -0.9587      1.00000
      5       0.5769      1.00000
      6       1.2574      1.00000
      7       1.4305      1.00000
      8       2.5035      0.94317
      9       4.1981     -0.00000
     10       4.3147     -0.00000
     11       5.0861     -0.00000
     12       6.6790     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4140      1.00000
      2      -2.3513      1.00000
      3      -1.0154      1.00000
      4      -0.9587      1.00000
      5       0.5769      1.00000
      6       1.2574      1.00000
      7       1.4305      1.00000
      8       2.5035      0.94317
      9       4.1981     -0.00000
     10       4.3147     -0.00000
     11       5.0861     -0.00000
     12       6.6790     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4140      1.00000
      2      -2.3513      1.00000
      3      -1.0154      1.00000
      4      -0.9587      1.00000
      5       0.5769      1.00000
      6       1.2574      1.00000
      7       1.4305      1.00000
      8       2.5035      0.94317
      9       4.1981     -0.00000
     10       4.3147     -0.00000
     11       5.0861     -0.00000
     12       6.6790     -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  -0.011  -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   5.472  -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  -0.011   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  23.544   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   5.472  -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  -0.011  -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
118.146 -63.091  -0.000  -0.406  -0.000   0.000   0.026  -0.000
-63.091  33.692   0.000   0.207   0.000  -0.000  -0.012   0.000
 -0.000   0.000   2.113   0.000  -0.000  -0.328  -0.000   0.000
 -0.406   0.207   0.000   1.636  -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
  0.026  -0.012  -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     29.9025: real time     30.0109
    FORNL :  cpu time      0.1777: real time      0.1789
    FORCOR:  cpu time      1.1969: 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
 -----------------------------------------------------------------------------------------------
   -.568E-06 -.460E-06 0.157E+03   0.419E-13 0.243E-13 -.156E+03   0.535E-06 0.493E-06 -.894E+00
   -.680E-06 0.510E-07 0.535E+02   -.142E-12 -.880E-13 -.529E+02   0.782E-06 -.111E-06 -.515E+00
   -.399E-06 0.776E-06 -.549E+02   0.137E-12 0.853E-13 0.541E+02   0.257E-06 -.113E-05 0.777E+00
   -.285E-07 0.178E-05 -.155E+03   -.337E-13 -.222E-13 0.155E+03   -.880E-08 -.167E-05 0.618E+00
 -----------------------------------------------------------------------------------------------
   -.121E-05 0.259E-05 0.253E-01   0.416E-14 -.674E-15 0.000E+00   0.156E-05 -.241E-05 -.138E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000147
      1.42873      0.82488      2.33311        -0.000001     -0.000000      0.161144
      2.85746      1.64976      4.60076         0.000001      0.000000     -0.040907
      0.00000      0.00000      6.98375        -0.000000     -0.000000     -0.120385
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.012558


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97518997 eV

  energy  without entropy=      -10.97274764  energy(sigma->0) =      -10.97437586
 
 d Force = 0.1217885E-02[ 0.112E-02, 0.132E-02]  d Energy = 0.1255461E-02-0.376E-04
 d Force =-0.1443005E+01[-0.144E+01,-0.144E+01]  d Ewald  =-0.1443005E+01 0.105E-06


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


    POTLOK:  cpu time      1.1983: real time      1.2009


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.780E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.6856
 eigenvalue spectrum of G is  6.6856


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


    WAVPRE:  cpu time      0.0037: real time      0.1128
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0178: real time      0.0179
    POTLOK:  cpu time      1.1990: real time      1.2016
    EDDIAG:  cpu time     40.7504: real time     40.9038
    CHARGE:  cpu time      0.0736: real time      0.0739
 writing wavefunctions
     LOOP+:  cpu time    580.1080: real time    582.4714


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


    POTLOK:  cpu time      0.4091: real time      0.4102
    SETDIJ:  cpu time      0.7891: real time      0.7906
    TRIAL :  cpu time     41.0429: real time     41.1951
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0740: real time      0.0743
    --------------------------------------------
      LOOP:  cpu time     42.3177: real time     42.5434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1630746E-01  (-0.1075344E-01)
 number of electron      12.0000000 magnetization      -0.0000282
 augmentation part       -0.0017486 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.86216842
  -Hartree energ DENC   =      -519.63788186
  -exchange      EXHF   =        26.62758522
  -V(xc)+E(xc)   XCENC  =       -66.86050132
  PAW double counting   =     81912.29163810   -81831.53453274
  entropy T*S    EENTRO =        -0.00100204
  eigenvalues    EBANDS =       -35.61555158
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95887338 eV

  energy without entropy =      -10.95787134  energy(sigma->0) =      -10.95853936
  exchange ACFDT corr.  =        -0.00278125  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7899: real time      0.7914
    TRIAL :  cpu time     40.8755: real time     41.0252
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     42.1507: real time     42.3035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8137257E-02  (-0.6728354E-02)
 number of electron      12.0000000 magnetization      -0.0000273
 augmentation part       -0.0017095 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.86216842
  -Hartree energ DENC   =      -520.89162404
  -exchange      EXHF   =        26.63652848
  -V(xc)+E(xc)   XCENC  =       -66.85764764
  PAW double counting   =     81900.10994976   -81819.35306956
  entropy T*S    EENTRO =        -0.00079979
  eigenvalues    EBANDS =       -34.38174717
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96701063 eV

  energy without entropy =      -10.96621084  energy(sigma->0) =      -10.96674403
  exchange ACFDT corr.  =        -0.00257800  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4099: real time      0.4110
    SETDIJ:  cpu time      0.7890: real time      0.7905
    TRIAL :  cpu time     41.0278: real time     41.1809
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     42.3027: real time     42.4588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4806099E-02  (-0.3733645E-02)
 number of electron      12.0000000 magnetization      -0.0000264
 augmentation part       -0.0016519 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.86216842
  -Hartree energ DENC   =      -521.82931362
  -exchange      EXHF   =        26.64437562
  -V(xc)+E(xc)   XCENC  =       -66.85513584
  PAW double counting   =     81899.65717103   -81818.90040986
  entropy T*S    EENTRO =        -0.00071458
  eigenvalues    EBANDS =       -33.45930585
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97181673 eV

  energy without entropy =      -10.97110215  energy(sigma->0) =      -10.97157854
  exchange ACFDT corr.  =        -0.00244050  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4099: real time      0.4110
    SETDIJ:  cpu time      0.7902: real time      0.7916
    TRIAL :  cpu time     40.9974: real time     41.1481
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     42.2735: real time     42.4272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2902658E-02  (-0.2421794E-02)
 number of electron      12.0000000 magnetization      -0.0000256
 augmentation part       -0.0015892 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.86216842
  -Hartree energ DENC   =      -521.92310111
  -exchange      EXHF   =        26.64722843
  -V(xc)+E(xc)   XCENC  =       -66.85426090
  PAW double counting   =     81914.21634309   -81833.45945924
  entropy T*S    EENTRO =        -0.00071220
  eigenvalues    EBANDS =       -33.37235666
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97471939 eV

  energy without entropy =      -10.97400719  energy(sigma->0) =      -10.97448199
  exchange ACFDT corr.  =        -0.00237121  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4094: real time      0.4105
    SETDIJ:  cpu time      0.7895: real time      0.7909
    TRIAL :  cpu time     41.0149: real time     41.1642
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     42.2898: real time     42.4421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1843590E-02  (-0.1241630E-02)
 number of electron      12.0000000 magnetization      -0.0000248
 augmentation part       -0.0015332 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.86216842
  -Hartree energ DENC   =      -521.53159257
  -exchange      EXHF   =        26.64645154
  -V(xc)+E(xc)   XCENC  =       -66.85458825
  PAW double counting   =     81938.81041053   -81858.05332954
  entropy T*S    EENTRO =        -0.00072641
  eigenvalues    EBANDS =       -33.76480407
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97656298 eV

  energy without entropy =      -10.97583657  energy(sigma->0) =      -10.97632084
  exchange ACFDT corr.  =        -0.00236362  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7896: real time      0.7911
    TRIAL :  cpu time     40.9025: real time     41.0546
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0741: real time      0.0745
    --------------------------------------------
      LOOP:  cpu time     42.1768: real time     42.3320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9051355E-03  (-0.6585312E-03)
 number of electron      12.0000000 magnetization      -0.0000240
 augmentation part       -0.0014893 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.86216842
  -Hartree energ DENC   =      -521.20892762
  -exchange      EXHF   =        26.64505778
  -V(xc)+E(xc)   XCENC  =       -66.85511032
  PAW double counting   =     81968.52808933   -81887.77081567
  entropy T*S    EENTRO =        -0.00072007
  eigenvalues    EBANDS =       -34.08663678
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97746811 eV

  energy without entropy =      -10.97674804  energy(sigma->0) =      -10.97722809
  exchange ACFDT corr.  =        -0.00236779  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7900: real time      0.7915
    TRIAL :  cpu time     40.8957: real time     41.0473
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0745
    --------------------------------------------
      LOOP:  cpu time     42.1708: real time     42.3254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5245237E-03  (-0.4474847E-03)
 number of electron      12.0000000 magnetization      -0.0000232
 augmentation part       -0.0014572 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.86216842
  -Hartree energ DENC   =      -521.17312761
  -exchange      EXHF   =        26.64461327
  -V(xc)+E(xc)   XCENC  =       -66.85530155
  PAW double counting   =     81999.63272429   -81918.87536228
  entropy T*S    EENTRO =        -0.00069488
  eigenvalues    EBANDS =       -34.12242027
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97799264 eV

  energy without entropy =      -10.97729776  energy(sigma->0) =      -10.97776101
  exchange ACFDT corr.  =        -0.00235632  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7898: real time      0.7913
    TRIAL :  cpu time     41.0368: real time     41.1855
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     42.3118: real time     42.4635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3481033E-03  (-0.2404624E-03)
 number of electron      12.0000000 magnetization      -0.0000225
 augmentation part       -0.0014335 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.86216842
  -Hartree energ DENC   =      -521.29516582
  -exchange      EXHF   =        26.64491238
  -V(xc)+E(xc)   XCENC  =       -66.85523927
  PAW double counting   =     82029.59937594   -81948.84199727
  entropy T*S    EENTRO =        -0.00066668
  eigenvalues    EBANDS =       -34.00113341
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97834074 eV

  energy without entropy =      -10.97767406  energy(sigma->0) =      -10.97811851
  exchange ACFDT corr.  =        -0.00233124  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4090: real time      0.4101
    SETDIJ:  cpu time      0.7903: real time      0.7917
    TRIAL :  cpu time     40.7389: real time     40.8909
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0744
    --------------------------------------------
      LOOP:  cpu time     42.0137: real time     42.1687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1899759E-03  (-0.1509701E-03)
 number of electron      12.0000000 magnetization      -0.0000217
 augmentation part       -0.0014149 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.86216842
  -Hartree energ DENC   =      -521.38926015
  -exchange      EXHF   =        26.64529428
  -V(xc)+E(xc)   XCENC  =       -66.85514464
  PAW double counting   =     82058.68342292   -81977.92611740
  entropy T*S    EENTRO =        -0.00064464
  eigenvalues    EBANDS =       -33.90766062
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97853072 eV

  energy without entropy =      -10.97788608  energy(sigma->0) =      -10.97831584
  exchange ACFDT corr.  =        -0.00230495  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4094: real time      0.4106
    SETDIJ:  cpu time      0.7895: real time      0.7909
    TRIAL :  cpu time     40.7242: real time     40.8730
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     41.9987: real time     42.1506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1264964E-03  (-0.9680135E-04)
 number of electron      12.0000000 magnetization      -0.0000211
 augmentation part       -0.0013979 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.86216842
  -Hartree energ DENC   =      -521.39072210
  -exchange      EXHF   =        26.64541931
  -V(xc)+E(xc)   XCENC  =       -66.85512884
  PAW double counting   =     82086.57915876   -82005.82193635
  entropy T*S    EENTRO =        -0.00062827
  eigenvalues    EBANDS =       -33.90640494
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97865721 eV

  energy without entropy =      -10.97802894  energy(sigma->0) =      -10.97844779
  exchange ACFDT corr.  =        -0.00228419  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4096: real time      0.4108
    SETDIJ:  cpu time      0.7912: real time      0.7926
    TRIAL :  cpu time     40.7531: real time     40.9017
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0740: real time      0.0744
    --------------------------------------------
      LOOP:  cpu time     42.0293: real time     42.1810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7781231E-04  (-0.4958008E-04)
 number of electron      12.0000000 magnetization      -0.0000204
 augmentation part       -0.0013820 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.86216842
  -Hartree energ DENC   =      -521.34351098
  -exchange      EXHF   =        26.64535646
  -V(xc)+E(xc)   XCENC  =       -66.85516562
  PAW double counting   =     82114.44848592   -82033.69125525
  entropy T*S    EENTRO =        -0.00061387
  eigenvalues    EBANDS =       -33.95361886
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97873503 eV

  energy without entropy =      -10.97812116  energy(sigma->0) =      -10.97853040
  exchange ACFDT corr.  =        -0.00226830  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4090: real time      0.4101
    SETDIJ:  cpu time      0.7950: real time      0.7964
    TRIAL :  cpu time     40.8869: real time     41.0364
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0736: real time      0.0739
    --------------------------------------------
      LOOP:  cpu time     42.1659: real time     42.3184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3920413E-04  (-0.2602414E-04)
 number of electron      12.0000000 magnetization      -0.0000198
 augmentation part       -0.0013682 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.86216842
  -Hartree energ DENC   =      -521.31250115
  -exchange      EXHF   =        26.64533195
  -V(xc)+E(xc)   XCENC  =       -66.85518006
  PAW double counting   =     82142.20525194   -82061.44807388
  entropy T*S    EENTRO =        -0.00060005
  eigenvalues    EBANDS =       -33.98459074
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97877423 eV

  energy without entropy =      -10.97817418  energy(sigma->0) =      -10.97857421
  exchange ACFDT corr.  =        -0.00225434  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4099: real time      0.4110
    SETDIJ:  cpu time      0.7902: real time      0.7917
    TRIAL :  cpu time     40.8467: real time     40.9958
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     42.1225: real time     42.2746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2127403E-04  (-0.1528693E-04)
 number of electron      12.0000000 magnetization      -0.0000191
 augmentation part       -0.0013574 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.86216842
  -Hartree energ DENC   =      -521.31808940
  -exchange      EXHF   =        26.64542263
  -V(xc)+E(xc)   XCENC  =       -66.85515185
  PAW double counting   =     82167.73512736   -82086.97796822
  entropy T*S    EENTRO =        -0.00058804
  eigenvalues    EBANDS =       -33.97913755
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97879550 eV

  energy without entropy =      -10.97820747  energy(sigma->0) =      -10.97859949
  exchange ACFDT corr.  =        -0.00224121  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7903: real time      0.7918
    TRIAL :  cpu time     40.9653: real time     41.1187
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0739: real time      0.0743
    --------------------------------------------
      LOOP:  cpu time     42.2405: real time     42.3969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1224716E-04  (-0.7931858E-05)
 number of electron      12.0000000 magnetization      -0.0000186
 augmentation part       -0.0013496 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.86216842
  -Hartree energ DENC   =      -521.33939651
  -exchange      EXHF   =        26.64554310
  -V(xc)+E(xc)   XCENC  =       -66.85511289
  PAW double counting   =     82189.78929894   -82109.03214409
  entropy T*S    EENTRO =        -0.00057903
  eigenvalues    EBANDS =       -33.95800985
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97880775 eV

  energy without entropy =      -10.97822873  energy(sigma->0) =      -10.97861474
  exchange ACFDT corr.  =        -0.00222982  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4098: real time      0.4110
    SETDIJ:  cpu time      0.7914: real time      0.7928
    TRIAL :  cpu time     40.9789: real time     41.1290
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.9740: real time     41.1273
    CHARGE:  cpu time      0.0736: real time      0.0740
    --------------------------------------------
      LOOP:  cpu time     83.2293: real time     83.5356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6333350E-05  (-0.4511771E-05)
 number of electron      12.0000000 magnetization      -0.0000180
 augmentation part       -0.0013446 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.86216842
  -Hartree energ DENC   =      -521.35214709
  -exchange      EXHF   =        26.64561228
  -V(xc)+E(xc)   XCENC  =       -66.85509330
  PAW double counting   =     82207.84802730   -82127.09087869
  entropy T*S    EENTRO =        -0.00057274
  eigenvalues    EBANDS =       -33.94535451
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97881409 eV

  energy without entropy =      -10.97824134  energy(sigma->0) =      -10.97862317
  exchange ACFDT corr.  =        -0.00222100  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1324


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2900       2 -70.2759       3 -70.2836       4 -70.2989
 
 
 
 E-fermi :   2.6410     XC(G=0):  -4.7641     alpha+bet : -8.1680

 Fermi energy:         2.6410354081

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3380      1.00000
      2      -9.9019      1.00000
      3      -7.9491      1.00000
      4      -5.0373      1.00000
      5      -1.7707      1.00000
      6       2.4122      1.03464
      7       4.5079     -0.00000
      8       6.5566     -0.00000
      9       6.6955     -0.00000
     10      10.7272      0.00000
     11      10.9814      0.00000
     12      15.5530      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8706      1.00000
      2      -9.4332      1.00000
      3      -7.4804      1.00000
      4      -4.5628      1.00000
      5      -1.3105      1.00000
      6       2.8322     -0.01857
      7       4.8973     -0.00000
      8       6.9347     -0.00000
      9       7.0651     -0.00000
     10      10.6759      0.00000
     11      11.1329      0.00000
     12      11.3645      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8706      1.00000
      2      -9.4332      1.00000
      3      -7.4804      1.00000
      4      -4.5628      1.00000
      5      -1.3105      1.00000
      6       2.8322     -0.01857
      7       4.8973     -0.00000
      8       6.9347     -0.00000
      9       7.0651     -0.00000
     10      10.6759      0.00000
     11      11.1329      0.00000
     12      11.3645      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8706      1.00000
      2      -9.4332      1.00000
      3      -7.4804      1.00000
      4      -4.5628      1.00000
      5      -1.3105      1.00000
      6       2.8322     -0.01857
      7       4.8973     -0.00000
      8       6.9347     -0.00000
      9       7.0651     -0.00000
     10      10.6759      0.00000
     11      11.1329      0.00000
     12      11.3645      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4670      1.00000
      2      -8.0243      1.00000
      3      -6.0715      1.00000
      4      -3.1409      1.00000
      5       0.0630      1.00000
      6       3.9499     -0.00000
      7       5.4456     -0.00000
      8       6.2114     -0.00000
      9       6.8531     -0.00000
     10       8.0888     -0.00000
     11       8.2417      0.00000
     12       8.6610      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4670      1.00000
      2      -8.0243      1.00000
      3      -6.0715      1.00000
      4      -3.1409      1.00000
      5       0.0630      1.00000
      6       3.9499     -0.00000
      7       5.4456     -0.00000
      8       6.2114     -0.00000
      9       6.8531     -0.00000
     10       8.0888     -0.00000
     11       8.2417      0.00000
     12       8.6610      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4670      1.00000
      2      -8.0243      1.00000
      3      -6.0715      1.00000
      4      -3.1409      1.00000
      5       0.0630      1.00000
      6       3.9499     -0.00000
      7       5.4456     -0.00000
      8       6.2114     -0.00000
      9       6.8531     -0.00000
     10       8.0888     -0.00000
     11       8.2417      0.00000
     12       8.6610      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1189      1.00000
      2      -5.6672      1.00000
      3      -3.7218      1.00000
      4      -0.8744      1.00000
      5       0.4302      1.00000
      6       1.8978      1.00000
      7       2.6296      0.55203
      8       3.8591     -0.00000
      9       6.1263     -0.00000
     10       6.6548     -0.00000
     11       8.0446     -0.00000
     12       9.2323      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1189      1.00000
      2      -5.6672      1.00000
      3      -3.7218      1.00000
      4      -0.8744      1.00000
      5       0.4302      1.00000
      6       1.8978      1.00000
      7       2.6296      0.55203
      8       3.8591     -0.00000
      9       6.1263     -0.00000
     10       6.6548     -0.00000
     11       8.0446     -0.00000
     12       9.2280      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1189      1.00000
      2      -5.6672      1.00000
      3      -3.7218      1.00000
      4      -0.8744      1.00000
      5       0.4302      1.00000
      6       1.8978      1.00000
      7       2.6296      0.55203
      8       3.8591     -0.00000
      9       6.1263     -0.00000
     10       6.6548     -0.00000
     11       8.0446     -0.00000
     12       9.2289      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8368      1.00000
      2      -3.7894      1.00000
      3      -2.4396      1.00000
      4      -2.3484      1.00000
      5      -0.7537      1.00000
      6       0.0697      1.00000
      7       2.4448      1.02343
      8       2.9040     -0.03459
      9       5.3206     -0.00000
     10       5.8082     -0.00000
     11       8.6164      0.00000
     12       9.1478      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8368      1.00000
      2      -3.7894      1.00000
      3      -2.4396      1.00000
      4      -2.3484      1.00000
      5      -0.7537      1.00000
      6       0.0697      1.00000
      7       2.4448      1.02343
      8       2.9040     -0.03459
      9       5.3206     -0.00000
     10       5.8082     -0.00000
     11       8.6164      0.00000
     12       9.1537      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8368      1.00000
      2      -3.7894      1.00000
      3      -2.4396      1.00000
      4      -2.3484      1.00000
      5      -0.7537      1.00000
      6       0.0697      1.00000
      7       2.4448      1.02343
      8       2.9040     -0.03459
      9       5.3206     -0.00000
     10       5.8082     -0.00000
     11       8.6164      0.00000
     12       9.1645      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9353      1.00000
      2      -8.4944      1.00000
      3      -6.5415      1.00000
      4      -3.6142      1.00000
      5      -0.3911      1.00000
      6       3.6329     -0.00000
      7       5.6479     -0.00000
      8       7.5668     -0.00000
      9       7.6076     -0.00000
     10       8.6557      0.00000
     11       8.6987      0.00000
     12       9.6013      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9353      1.00000
      2      -8.4944      1.00000
      3      -6.5415      1.00000
      4      -3.6142      1.00000
      5      -0.3911      1.00000
      6       3.6329     -0.00000
      7       5.6479     -0.00000
      8       7.5668     -0.00000
      9       7.6076     -0.00000
     10       8.6557      0.00000
     11       8.6987      0.00000
     12       9.6013      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9353      1.00000
      2      -8.4944      1.00000
      3      -6.5415      1.00000
      4      -3.6142      1.00000
      5      -0.3911      1.00000
      6       3.6329     -0.00000
      7       5.6479     -0.00000
      8       7.5668     -0.00000
      9       7.6076     -0.00000
     10       8.6557      0.00000
     11       8.6987      0.00000
     12       9.6010      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0611      1.00000
      2      -6.6110      1.00000
      3      -4.6600      1.00000
      4      -1.7335      1.00000
      5       1.3656      1.00000
      6       3.2225     -0.00017
      7       4.6076     -0.00000
      8       5.3891     -0.00000
      9       6.3617     -0.00000
     10       6.7061     -0.00000
     11       7.3976     -0.00000
     12       8.0554     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0611      1.00000
      2      -6.6110      1.00000
      3      -4.6600      1.00000
      4      -1.7335      1.00000
      5       1.3656      1.00000
      6       3.2225     -0.00017
      7       4.6076     -0.00000
      8       5.3891     -0.00000
      9       6.3617     -0.00000
     10       6.7061     -0.00000
     11       7.3976     -0.00000
     12       8.0554     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0611      1.00000
      2      -6.6110      1.00000
      3      -4.6600      1.00000
      4      -1.7335      1.00000
      5       1.3656      1.00000
      6       3.2225     -0.00017
      7       4.6076     -0.00000
      8       5.3891     -0.00000
      9       6.3617     -0.00000
     10       6.7061     -0.00000
     11       7.3976     -0.00000
     12       8.0554     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0611      1.00000
      2      -6.6110      1.00000
      3      -4.6600      1.00000
      4      -1.7335      1.00000
      5       1.3656      1.00000
      6       3.2225     -0.00017
      7       4.6076     -0.00000
      8       5.3891     -0.00000
      9       6.3617     -0.00000
     10       6.7061     -0.00000
     11       7.3976     -0.00000
     12       8.0554     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0611      1.00000
      2      -6.6110      1.00000
      3      -4.6600      1.00000
      4      -1.7335      1.00000
      5       1.3656      1.00000
      6       3.2225     -0.00017
      7       4.6076     -0.00000
      8       5.3891     -0.00000
      9       6.3617     -0.00000
     10       6.7061     -0.00000
     11       7.3976     -0.00000
     12       8.0554     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0611      1.00000
      2      -6.6110      1.00000
      3      -4.6600      1.00000
      4      -1.7335      1.00000
      5       1.3656      1.00000
      6       3.2225     -0.00017
      7       4.6076     -0.00000
      8       5.3891     -0.00000
      9       6.3617     -0.00000
     10       6.7061     -0.00000
     11       7.3976     -0.00000
     12       8.0554     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2360      1.00000
      2      -3.7792      1.00000
      3      -1.8840      1.00000
      4      -1.4876      1.00000
      5      -0.0934      1.00000
      6       1.2734      1.00000
      7       2.1247      1.00078
      8       4.1806     -0.00000
      9       4.7595     -0.00000
     10       5.8892     -0.00000
     11       7.1126     -0.00000
     12       7.8098     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2360      1.00000
      2      -3.7792      1.00000
      3      -1.8840      1.00000
      4      -1.4876      1.00000
      5      -0.0934      1.00000
      6       1.2734      1.00000
      7       2.1247      1.00078
      8       4.1806     -0.00000
      9       4.7595     -0.00000
     10       5.8892     -0.00000
     11       7.1126     -0.00000
     12       7.8098     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2360      1.00000
      2      -3.7792      1.00000
      3      -1.8840      1.00000
      4      -1.4876      1.00000
      5      -0.0934      1.00000
      6       1.2734      1.00000
      7       2.1247      1.00078
      8       4.1806     -0.00000
      9       4.7595     -0.00000
     10       5.8892     -0.00000
     11       7.1126     -0.00000
     12       7.8098     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2360      1.00000
      2      -3.7792      1.00000
      3      -1.8840      1.00000
      4      -1.4876      1.00000
      5      -0.0934      1.00000
      6       1.2734      1.00000
      7       2.1247      1.00078
      8       4.1806     -0.00000
      9       4.7595     -0.00000
     10       5.8892     -0.00000
     11       7.1126     -0.00000
     12       7.8098     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2360      1.00000
      2      -3.7792      1.00000
      3      -1.8840      1.00000
      4      -1.4876      1.00000
      5      -0.0934      1.00000
      6       1.2734      1.00000
      7       2.1247      1.00078
      8       4.1806     -0.00000
      9       4.7595     -0.00000
     10       5.8892     -0.00000
     11       7.1126     -0.00000
     12       7.8098     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2360      1.00000
      2      -3.7792      1.00000
      3      -1.8840      1.00000
      4      -1.4876      1.00000
      5      -0.0934      1.00000
      6       1.2734      1.00000
      7       2.1247      1.00078
      8       4.1806     -0.00000
      9       4.7595     -0.00000
     10       5.8892     -0.00000
     11       7.1126     -0.00000
     12       7.8098     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7132      1.00000
      2      -4.2491      1.00000
      3      -2.3200      1.00000
      4       0.4208      1.00000
      5       1.5894      1.00000
      6       1.8991      1.00000
      7       3.1307     -0.00149
      8       3.4001     -0.00000
      9       4.0959     -0.00000
     10       4.8457     -0.00000
     11       5.6695     -0.00000
     12       7.4227     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7132      1.00000
      2      -4.2491      1.00000
      3      -2.3200      1.00000
      4       0.4208      1.00000
      5       1.5894      1.00000
      6       1.8991      1.00000
      7       3.1307     -0.00149
      8       3.4001     -0.00000
      9       4.0959     -0.00000
     10       4.8457     -0.00000
     11       5.6695     -0.00000
     12       7.4227     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7132      1.00000
      2      -4.2491      1.00000
      3      -2.3200      1.00000
      4       0.4208      1.00000
      5       1.5894      1.00000
      6       1.8991      1.00000
      7       3.1307     -0.00149
      8       3.4001     -0.00000
      9       4.0959     -0.00000
     10       4.8457     -0.00000
     11       5.6695     -0.00000
     12       7.4227     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4557      1.00000
      2      -2.3971      1.00000
      3      -1.0256      1.00000
      4      -0.9717      1.00000
      5       0.5609      1.00000
      6       1.2146      1.00000
      7       1.4193      1.00000
      8       2.4983      0.96652
      9       4.2155     -0.00000
     10       4.3307     -0.00000
     11       5.0844     -0.00000
     12       6.6807     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4557      1.00000
      2      -2.3971      1.00000
      3      -1.0256      1.00000
      4      -0.9717      1.00000
      5       0.5609      1.00000
      6       1.2146      1.00000
      7       1.4193      1.00000
      8       2.4983      0.96652
      9       4.2155     -0.00000
     10       4.3307     -0.00000
     11       5.0844     -0.00000
     12       6.6807     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4557      1.00000
      2      -2.3971      1.00000
      3      -1.0256      1.00000
      4      -0.9717      1.00000
      5       0.5609      1.00000
      6       1.2146      1.00000
      7       1.4193      1.00000
      8       2.4983      0.96652
      9       4.2155     -0.00000
     10       4.3307     -0.00000
     11       5.0844     -0.00000
     12       6.6807     -0.00000
 Fermi energy:         2.6410354081

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3380      1.00000
      2      -9.9019      1.00000
      3      -7.9491      1.00000
      4      -5.0373      1.00000
      5      -1.7707      1.00000
      6       2.4122      1.03464
      7       4.5079     -0.00000
      8       6.5566     -0.00000
      9       6.6955     -0.00000
     10      10.7271      0.00000
     11      10.9814      0.00000
     12      15.5944      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8706      1.00000
      2      -9.4332      1.00000
      3      -7.4804      1.00000
      4      -4.5628      1.00000
      5      -1.3106      1.00000
      6       2.8322     -0.01856
      7       4.8973     -0.00000
      8       6.9347     -0.00000
      9       7.0651     -0.00000
     10      10.6759      0.00000
     11      11.1329      0.00000
     12      11.3645      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8706      1.00000
      2      -9.4332      1.00000
      3      -7.4804      1.00000
      4      -4.5628      1.00000
      5      -1.3106      1.00000
      6       2.8322     -0.01856
      7       4.8973     -0.00000
      8       6.9347     -0.00000
      9       7.0651     -0.00000
     10      10.6759      0.00000
     11      11.1329      0.00000
     12      11.3645      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.8706      1.00000
      2      -9.4332      1.00000
      3      -7.4804      1.00000
      4      -4.5628      1.00000
      5      -1.3106      1.00000
      6       2.8322     -0.01856
      7       4.8973     -0.00000
      8       6.9347     -0.00000
      9       7.0651     -0.00000
     10      10.6759      0.00000
     11      11.1329      0.00000
     12      11.3645      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4670      1.00000
      2      -8.0243      1.00000
      3      -6.0715      1.00000
      4      -3.1409      1.00000
      5       0.0630      1.00000
      6       3.9499     -0.00000
      7       5.4456     -0.00000
      8       6.2113     -0.00000
      9       6.8531     -0.00000
     10       8.0887     -0.00000
     11       8.2417      0.00000
     12       8.6610      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4670      1.00000
      2      -8.0243      1.00000
      3      -6.0715      1.00000
      4      -3.1409      1.00000
      5       0.0630      1.00000
      6       3.9499     -0.00000
      7       5.4456     -0.00000
      8       6.2113     -0.00000
      9       6.8531     -0.00000
     10       8.0887     -0.00000
     11       8.2417      0.00000
     12       8.6610      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4670      1.00000
      2      -8.0243      1.00000
      3      -6.0715      1.00000
      4      -3.1409      1.00000
      5       0.0630      1.00000
      6       3.9499     -0.00000
      7       5.4456     -0.00000
      8       6.2113     -0.00000
      9       6.8531     -0.00000
     10       8.0887     -0.00000
     11       8.2417      0.00000
     12       8.6610      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1189      1.00000
      2      -5.6672      1.00000
      3      -3.7218      1.00000
      4      -0.8744      1.00000
      5       0.4302      1.00000
      6       1.8978      1.00000
      7       2.6295      0.55219
      8       3.8591     -0.00000
      9       6.1262     -0.00000
     10       6.6548     -0.00000
     11       8.0445     -0.00000
     12       9.2259      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1189      1.00000
      2      -5.6672      1.00000
      3      -3.7218      1.00000
      4      -0.8744      1.00000
      5       0.4302      1.00000
      6       1.8978      1.00000
      7       2.6295      0.55220
      8       3.8591     -0.00000
      9       6.1262     -0.00000
     10       6.6548     -0.00000
     11       8.0446     -0.00000
     12       9.2285      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1189      1.00000
      2      -5.6672      1.00000
      3      -3.7218      1.00000
      4      -0.8744      1.00000
      5       0.4302      1.00000
      6       1.8978      1.00000
      7       2.6295      0.55219
      8       3.8591     -0.00000
      9       6.1262     -0.00000
     10       6.6548     -0.00000
     11       8.0445     -0.00000
     12       9.2259      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8369      1.00000
      2      -3.7894      1.00000
      3      -2.4396      1.00000
      4      -2.3484      1.00000
      5      -0.7537      1.00000
      6       0.0697      1.00000
      7       2.4448      1.02344
      8       2.9040     -0.03459
      9       5.3205     -0.00000
     10       5.8082     -0.00000
     11       8.6164      0.00000
     12       9.1556      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8369      1.00000
      2      -3.7894      1.00000
      3      -2.4396      1.00000
      4      -2.3484      1.00000
      5      -0.7537      1.00000
      6       0.0697      1.00000
      7       2.4448      1.02344
      8       2.9040     -0.03459
      9       5.3205     -0.00000
     10       5.8082     -0.00000
     11       8.6164      0.00000
     12       9.1538      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8369      1.00000
      2      -3.7894      1.00000
      3      -2.4396      1.00000
      4      -2.3484      1.00000
      5      -0.7537      1.00000
      6       0.0697      1.00000
      7       2.4448      1.02344
      8       2.9040     -0.03459
      9       5.3205     -0.00000
     10       5.8082     -0.00000
     11       8.6164      0.00000
     12       9.1532      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9353      1.00000
      2      -8.4944      1.00000
      3      -6.5415      1.00000
      4      -3.6142      1.00000
      5      -0.3911      1.00000
      6       3.6328     -0.00000
      7       5.6479     -0.00000
      8       7.5668     -0.00000
      9       7.6076     -0.00000
     10       8.6557      0.00000
     11       8.6987      0.00000
     12       9.6013      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9353      1.00000
      2      -8.4944      1.00000
      3      -6.5415      1.00000
      4      -3.6142      1.00000
      5      -0.3911      1.00000
      6       3.6328     -0.00000
      7       5.6479     -0.00000
      8       7.5668     -0.00000
      9       7.6076     -0.00000
     10       8.6557      0.00000
     11       8.6987      0.00000
     12       9.6013      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9353      1.00000
      2      -8.4944      1.00000
      3      -6.5415      1.00000
      4      -3.6142      1.00000
      5      -0.3911      1.00000
      6       3.6328     -0.00000
      7       5.6479     -0.00000
      8       7.5668     -0.00000
      9       7.6076     -0.00000
     10       8.6557      0.00000
     11       8.6987      0.00000
     12       9.6013      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0611      1.00000
      2      -6.6111      1.00000
      3      -4.6600      1.00000
      4      -1.7335      1.00000
      5       1.3656      1.00000
      6       3.2225     -0.00017
      7       4.6076     -0.00000
      8       5.3891     -0.00000
      9       6.3617     -0.00000
     10       6.7061     -0.00000
     11       7.3976     -0.00000
     12       8.0554     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0611      1.00000
      2      -6.6111      1.00000
      3      -4.6600      1.00000
      4      -1.7335      1.00000
      5       1.3656      1.00000
      6       3.2225     -0.00017
      7       4.6076     -0.00000
      8       5.3891     -0.00000
      9       6.3617     -0.00000
     10       6.7061     -0.00000
     11       7.3976     -0.00000
     12       8.0554     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0611      1.00000
      2      -6.6111      1.00000
      3      -4.6600      1.00000
      4      -1.7335      1.00000
      5       1.3656      1.00000
      6       3.2225     -0.00017
      7       4.6076     -0.00000
      8       5.3891     -0.00000
      9       6.3617     -0.00000
     10       6.7061     -0.00000
     11       7.3976     -0.00000
     12       8.0554     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0611      1.00000
      2      -6.6111      1.00000
      3      -4.6600      1.00000
      4      -1.7335      1.00000
      5       1.3656      1.00000
      6       3.2225     -0.00017
      7       4.6076     -0.00000
      8       5.3891     -0.00000
      9       6.3617     -0.00000
     10       6.7061     -0.00000
     11       7.3976     -0.00000
     12       8.0554     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0611      1.00000
      2      -6.6111      1.00000
      3      -4.6600      1.00000
      4      -1.7335      1.00000
      5       1.3656      1.00000
      6       3.2225     -0.00017
      7       4.6076     -0.00000
      8       5.3891     -0.00000
      9       6.3617     -0.00000
     10       6.7061     -0.00000
     11       7.3976     -0.00000
     12       8.0554     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0611      1.00000
      2      -6.6111      1.00000
      3      -4.6600      1.00000
      4      -1.7335      1.00000
      5       1.3656      1.00000
      6       3.2225     -0.00017
      7       4.6076     -0.00000
      8       5.3891     -0.00000
      9       6.3617     -0.00000
     10       6.7061     -0.00000
     11       7.3976     -0.00000
     12       8.0554     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2360      1.00000
      2      -3.7792      1.00000
      3      -1.8840      1.00000
      4      -1.4876      1.00000
      5      -0.0934      1.00000
      6       1.2734      1.00000
      7       2.1247      1.00078
      8       4.1805     -0.00000
      9       4.7595     -0.00000
     10       5.8892     -0.00000
     11       7.1126     -0.00000
     12       7.8098     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2360      1.00000
      2      -3.7792      1.00000
      3      -1.8840      1.00000
      4      -1.4876      1.00000
      5      -0.0934      1.00000
      6       1.2734      1.00000
      7       2.1247      1.00078
      8       4.1805     -0.00000
      9       4.7595     -0.00000
     10       5.8892     -0.00000
     11       7.1126     -0.00000
     12       7.8098     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2360      1.00000
      2      -3.7792      1.00000
      3      -1.8840      1.00000
      4      -1.4876      1.00000
      5      -0.0934      1.00000
      6       1.2734      1.00000
      7       2.1247      1.00078
      8       4.1805     -0.00000
      9       4.7595     -0.00000
     10       5.8892     -0.00000
     11       7.1126     -0.00000
     12       7.8098     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2360      1.00000
      2      -3.7792      1.00000
      3      -1.8840      1.00000
      4      -1.4876      1.00000
      5      -0.0934      1.00000
      6       1.2734      1.00000
      7       2.1247      1.00078
      8       4.1805     -0.00000
      9       4.7595     -0.00000
     10       5.8892     -0.00000
     11       7.1126     -0.00000
     12       7.8098     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2360      1.00000
      2      -3.7792      1.00000
      3      -1.8840      1.00000
      4      -1.4876      1.00000
      5      -0.0934      1.00000
      6       1.2734      1.00000
      7       2.1247      1.00078
      8       4.1805     -0.00000
      9       4.7595     -0.00000
     10       5.8892     -0.00000
     11       7.1126     -0.00000
     12       7.8098     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2360      1.00000
      2      -3.7792      1.00000
      3      -1.8840      1.00000
      4      -1.4876      1.00000
      5      -0.0934      1.00000
      6       1.2734      1.00000
      7       2.1247      1.00078
      8       4.1805     -0.00000
      9       4.7595     -0.00000
     10       5.8892     -0.00000
     11       7.1126     -0.00000
     12       7.8098     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7132      1.00000
      2      -4.2491      1.00000
      3      -2.3200      1.00000
      4       0.4208      1.00000
      5       1.5894      1.00000
      6       1.8991      1.00000
      7       3.1307     -0.00149
      8       3.4000     -0.00000
      9       4.0958     -0.00000
     10       4.8457     -0.00000
     11       5.6695     -0.00000
     12       7.4227     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7132      1.00000
      2      -4.2491      1.00000
      3      -2.3200      1.00000
      4       0.4208      1.00000
      5       1.5894      1.00000
      6       1.8991      1.00000
      7       3.1307     -0.00149
      8       3.4000     -0.00000
      9       4.0958     -0.00000
     10       4.8457     -0.00000
     11       5.6695     -0.00000
     12       7.4227     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7132      1.00000
      2      -4.2491      1.00000
      3      -2.3200      1.00000
      4       0.4208      1.00000
      5       1.5894      1.00000
      6       1.8991      1.00000
      7       3.1307     -0.00149
      8       3.4000     -0.00000
      9       4.0958     -0.00000
     10       4.8457     -0.00000
     11       5.6695     -0.00000
     12       7.4227     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4557      1.00000
      2      -2.3971      1.00000
      3      -1.0256      1.00000
      4      -0.9717      1.00000
      5       0.5609      1.00000
      6       1.2146      1.00000
      7       1.4193      1.00000
      8       2.4983      0.96653
      9       4.2155     -0.00000
     10       4.3307     -0.00000
     11       5.0844     -0.00000
     12       6.6807     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4557      1.00000
      2      -2.3971      1.00000
      3      -1.0256      1.00000
      4      -0.9717      1.00000
      5       0.5609      1.00000
      6       1.2146      1.00000
      7       1.4193      1.00000
      8       2.4983      0.96653
      9       4.2155     -0.00000
     10       4.3307     -0.00000
     11       5.0844     -0.00000
     12       6.6807     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4557      1.00000
      2      -2.3971      1.00000
      3      -1.0256      1.00000
      4      -0.9717      1.00000
      5       0.5609      1.00000
      6       1.2146      1.00000
      7       1.4193      1.00000
      8       2.4983      0.96653
      9       4.2155     -0.00000
     10       4.3307     -0.00000
     11       5.0844     -0.00000
     12       6.6807     -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
118.114 -63.074  -0.000  -0.422   0.000  -0.000   0.029  -0.000
-63.074  33.683   0.000   0.215   0.000   0.000  -0.014   0.000
 -0.000   0.000   2.113  -0.000  -0.000  -0.328   0.000   0.000
 -0.422   0.215  -0.000   1.639   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
  0.029  -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     29.9180: real time     30.0272
    FORNL :  cpu time      0.1792: real time      0.1804
    FORCOR:  cpu time      1.1980: 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
 -----------------------------------------------------------------------------------------------
   -.395E-06 -.191E-06 0.157E+03   0.418E-13 0.243E-13 -.157E+03   0.253E-06 0.147E-06 -.877E+00
   -.360E-07 -.462E-06 0.542E+02   -.155E-12 -.886E-13 -.534E+02   0.981E-07 0.516E-06 -.629E+00
   -.842E-06 -.143E-05 -.552E+02   0.157E-12 0.884E-13 0.544E+02   0.741E-06 0.128E-05 0.832E+00
   -.334E-06 0.151E-05 -.156E+03   -.395E-13 -.248E-13 0.156E+03   0.365E-06 -.171E-05 0.661E+00
 -----------------------------------------------------------------------------------------------
   0.852E-08 0.377E-06 0.204E-01   0.416E-14 -.674E-15 0.000E+00   0.146E-05 0.229E-06 -.120E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000000      0.004823
      1.42873      0.82488      2.33311         0.000000      0.000000      0.087774
      2.85746      1.64976      4.58341         0.000001      0.000000      0.007999
      0.00000      0.00000      6.95516         0.000000     -0.000000     -0.100595
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000001      0.008697


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97881409 eV

  energy  without entropy=      -10.97824134  energy(sigma->0) =      -10.97862317
 
 d Force = 0.3444876E-02[ 0.274E-02, 0.415E-02]  d Energy = 0.3624114E-02-0.179E-03
 d Force =-0.5379639E+01[-0.540E+01,-0.536E+01]  d Ewald  =-0.5379643E+01 0.352E-05


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


    POTLOK:  cpu time      1.2001: real time      1.2027


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.491E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.5336
 eigenvalue spectrum of G is 10.5336


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


    WAVPRE:  cpu time      0.0036: real time      0.0877
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0178: real time      0.0179
    POTLOK:  cpu time      1.2010: real time      1.2036
    EDDIAG:  cpu time     40.9233: real time     41.0736
    CHARGE:  cpu time      0.0739: real time      0.0743
 writing wavefunctions
     LOOP+:  cpu time    748.7629: real time    751.7682


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


    POTLOK:  cpu time      0.4101: real time      0.4113
    SETDIJ:  cpu time      0.7930: real time      0.7945
    TRIAL :  cpu time     40.9801: real time     41.1316
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     42.2609: real time     42.4161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7987093E-02  (-0.5723745E-02)
 number of electron      12.0000000 magnetization      -0.0000143
 augmentation part       -0.0013535 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.54531079
  -Hartree energ DENC   =      -523.58074998
  -exchange      EXHF   =        26.66115509
  -V(xc)+E(xc)   XCENC  =       -66.85006652
  PAW double counting   =     82091.92643341   -82011.17075872
  entropy T*S    EENTRO =         0.00012024
  eigenvalues    EBANDS =       -35.41158006
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97082066 eV

  energy without entropy =      -10.97094089  energy(sigma->0) =      -10.97086074
  exchange ACFDT corr.  =        -0.00177542  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4100: real time      0.4112
    SETDIJ:  cpu time      0.7899: real time      0.7913
    TRIAL :  cpu time     40.9271: real time     41.0811
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     42.2028: real time     42.3597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4257845E-02  (-0.3301229E-02)
 number of electron      12.0000000 magnetization      -0.0000140
 augmentation part       -0.0013404 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.54531079
  -Hartree energ DENC   =      -524.53600905
  -exchange      EXHF   =        26.66785635
  -V(xc)+E(xc)   XCENC  =       -66.84784935
  PAW double counting   =     82086.10496667   -82005.34948966
  entropy T*S    EENTRO =         0.00022185
  eigenvalues    EBANDS =       -34.46941765
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97507850 eV

  energy without entropy =      -10.97530035  energy(sigma->0) =      -10.97515245
  exchange ACFDT corr.  =        -0.00190134  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4100: real time      0.4112
    SETDIJ:  cpu time      0.7919: real time      0.7933
    TRIAL :  cpu time     40.9483: real time     41.0990
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     42.2264: real time     42.3801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2253905E-02  (-0.1662644E-02)
 number of electron      12.0000000 magnetization      -0.0000137
 augmentation part       -0.0013136 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.54531079
  -Hartree energ DENC   =      -525.26549345
  -exchange      EXHF   =        26.67375967
  -V(xc)+E(xc)   XCENC  =       -66.84588144
  PAW double counting   =     82087.89607421   -82007.14070200
  entropy T*S    EENTRO =         0.00025960
  eigenvalues    EBANDS =       -33.75005519
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97733241 eV

  energy without entropy =      -10.97759201  energy(sigma->0) =      -10.97741894
  exchange ACFDT corr.  =        -0.00164199  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7899: real time      0.7914
    TRIAL :  cpu time     40.9527: real time     41.1068
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     42.2282: real time     42.3854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1254070E-02  (-0.1098213E-02)
 number of electron      12.0000000 magnetization      -0.0000133
 augmentation part       -0.0012813 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.54531079
  -Hartree energ DENC   =      -525.36423361
  -exchange      EXHF   =        26.67592453
  -V(xc)+E(xc)   XCENC  =       -66.84517499
  PAW double counting   =     82097.05797964   -82016.30255235
  entropy T*S    EENTRO =         0.00025072
  eigenvalues    EBANDS =       -33.65553323
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97858648 eV

  energy without entropy =      -10.97883720  energy(sigma->0) =      -10.97867005
  exchange ACFDT corr.  =        -0.00161784  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4104: real time      0.4116
    SETDIJ:  cpu time      0.7888: real time      0.7903
    TRIAL :  cpu time     40.8869: real time     41.0370
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     42.1622: real time     42.3153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8293828E-03  (-0.5875074E-03)
 number of electron      12.0000000 magnetization      -0.0000129
 augmentation part       -0.0012521 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.54531079
  -Hartree energ DENC   =      -525.08537979
  -exchange      EXHF   =        26.67530299
  -V(xc)+E(xc)   XCENC  =       -66.84541674
  PAW double counting   =     82109.79717466   -82029.04156925
  entropy T*S    EENTRO =         0.00022897
  eigenvalues    EBANDS =       -33.93452239
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97941586 eV

  energy without entropy =      -10.97964483  energy(sigma->0) =      -10.97949219
  exchange ACFDT corr.  =        -0.00162026  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4100: real time      0.4111
    SETDIJ:  cpu time      0.7899: real time      0.7914
    TRIAL :  cpu time     41.0405: real time     41.1916
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     42.3161: real time     42.4703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4228156E-03  (-0.3099690E-03)
 number of electron      12.0000000 magnetization      -0.0000126
 augmentation part       -0.0012308 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.54531079
  -Hartree energ DENC   =      -524.83821603
  -exchange      EXHF   =        26.67412319
  -V(xc)+E(xc)   XCENC  =       -66.84584278
  PAW double counting   =     82123.28801605   -82042.53228650
  entropy T*S    EENTRO =         0.00021539
  eigenvalues    EBANDS =       -34.18060551
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97983868 eV

  energy without entropy =      -10.98005407  energy(sigma->0) =      -10.97991048
  exchange ACFDT corr.  =        -0.00163053  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4100: real time      0.4112
    SETDIJ:  cpu time      0.7923: real time      0.7937
    TRIAL :  cpu time     41.0424: real time     41.1973
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     42.3206: real time     42.4784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2451357E-03  (-0.2143132E-03)
 number of electron      12.0000000 magnetization      -0.0000122
 augmentation part       -0.0012166 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.54531079
  -Hartree energ DENC   =      -524.79755350
  -exchange      EXHF   =        26.67362770
  -V(xc)+E(xc)   XCENC  =       -66.84603016
  PAW double counting   =     82135.49123184   -82054.73539346
  entropy T*S    EENTRO =         0.00021257
  eigenvalues    EBANDS =       -34.22092558
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98008381 eV

  energy without entropy =      -10.98029638  energy(sigma->0) =      -10.98015467
  exchange ACFDT corr.  =        -0.00163662  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4091: real time      0.4102
    SETDIJ:  cpu time      0.7909: real time      0.7923
    TRIAL :  cpu time     40.8894: real time     41.0405
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0745
    --------------------------------------------
      LOOP:  cpu time     42.1649: real time     42.3190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1656832E-03  (-0.1141031E-03)
 number of electron      12.0000000 magnetization      -0.0000118
 augmentation part       -0.0012075 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.54531079
  -Hartree energ DENC   =      -524.87988161
  -exchange      EXHF   =        26.67373769
  -V(xc)+E(xc)   XCENC  =       -66.84600715
  PAW double counting   =     82146.34837963   -82065.59252296
  entropy T*S    EENTRO =         0.00021454
  eigenvalues    EBANDS =       -34.13891160
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98024950 eV

  energy without entropy =      -10.98046404  energy(sigma->0) =      -10.98032101
  exchange ACFDT corr.  =        -0.00163672  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4107
    SETDIJ:  cpu time      0.7928: real time      0.7944
    TRIAL :  cpu time     41.0011: real time     41.1532
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0745
    --------------------------------------------
      LOOP:  cpu time     42.2789: real time     42.4343

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8959143E-04  (-0.7384186E-04)
 number of electron      12.0000000 magnetization      -0.0000115
 augmentation part       -0.0012007 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.54531079
  -Hartree energ DENC   =      -524.94964862
  -exchange      EXHF   =        26.67397593
  -V(xc)+E(xc)   XCENC  =       -66.84594044
  PAW double counting   =     82155.70486893   -82074.94904832
  entropy T*S    EENTRO =         0.00021673
  eigenvalues    EBANDS =       -34.06950505
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98033909 eV

  energy without entropy =      -10.98055582  energy(sigma->0) =      -10.98041133
  exchange ACFDT corr.  =        -0.00163408  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4110: real time      0.4123
    SETDIJ:  cpu time      0.7890: real time      0.7906
    TRIAL :  cpu time     41.0332: real time     41.1881
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     42.3091: real time     42.4672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6304966E-04  (-0.5137471E-04)
 number of electron      12.0000000 magnetization      -0.0000112
 augmentation part       -0.0011941 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.54531079
  -Hartree energ DENC   =      -524.95424078
  -exchange      EXHF   =        26.67406520
  -V(xc)+E(xc)   XCENC  =       -66.84592378
  PAW double counting   =     82164.58790341   -82083.83213526
  entropy T*S    EENTRO =         0.00021841
  eigenvalues    EBANDS =       -34.06503159
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98040214 eV

  energy without entropy =      -10.98062055  energy(sigma->0) =      -10.98047494
  exchange ACFDT corr.  =        -0.00163130  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4096: real time      0.4107
    SETDIJ:  cpu time      0.7923: real time      0.7937
    TRIAL :  cpu time     40.8634: real time     41.0152
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0740: real time      0.0744
    --------------------------------------------
      LOOP:  cpu time     42.1408: real time     42.2955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4237411E-04  (-0.2882831E-04)
 number of electron      12.0000000 magnetization      -0.0000109
 augmentation part       -0.0011872 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.54531079
  -Hartree energ DENC   =      -524.92099563
  -exchange      EXHF   =        26.67402256
  -V(xc)+E(xc)   XCENC  =       -66.84594783
  PAW double counting   =     82173.96089408   -82093.20512688
  entropy T*S    EENTRO =         0.00022053
  eigenvalues    EBANDS =       -34.09825316
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98044451 eV

  energy without entropy =      -10.98066504  energy(sigma->0) =      -10.98051802
  exchange ACFDT corr.  =        -0.00162889  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4104: real time      0.4116
    SETDIJ:  cpu time      0.7895: real time      0.7910
    TRIAL :  cpu time     40.9004: real time     41.0531
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     42.1762: real time     42.3318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2355017E-04  (-0.1651075E-04)
 number of electron      12.0000000 magnetization      -0.0000105
 augmentation part       -0.0011802 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.54531079
  -Hartree energ DENC   =      -524.89658995
  -exchange      EXHF   =        26.67399730
  -V(xc)+E(xc)   XCENC  =       -66.84596218
  PAW double counting   =     82184.36325401   -82103.60752293
  entropy T*S    EENTRO =         0.00022328
  eigenvalues    EBANDS =       -34.12260879
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98046806 eV

  energy without entropy =      -10.98069134  energy(sigma->0) =      -10.98054249
  exchange ACFDT corr.  =        -0.00162643  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4104: real time      0.4116
    SETDIJ:  cpu time      0.7891: real time      0.7906
    TRIAL :  cpu time     41.0117: real time     41.1630
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0742: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     42.2876: real time     42.4419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1394140E-04  (-0.1046604E-04)
 number of electron      12.0000000 magnetization      -0.0000102
 augmentation part       -0.0011740 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.54531079
  -Hartree energ DENC   =      -524.89819845
  -exchange      EXHF   =        26.67404994
  -V(xc)+E(xc)   XCENC  =       -66.84594678
  PAW double counting   =     82195.03959430   -82114.28387303
  entropy T*S    EENTRO =         0.00022584
  eigenvalues    EBANDS =       -34.12107520
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98048200 eV

  energy without entropy =      -10.98070785  energy(sigma->0) =      -10.98055728
  exchange ACFDT corr.  =        -0.00162386  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4099: real time      0.4111
    SETDIJ:  cpu time      0.7891: real time      0.7906
    TRIAL :  cpu time     41.0434: real time     41.1953
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.8775: real time     41.0295
    CHARGE:  cpu time      0.0741: real time      0.0745
    --------------------------------------------
      LOOP:  cpu time     83.1956: real time     83.5025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8745157E-05  (-0.5987210E-05)
 number of electron      12.0000000 magnetization      -0.0000099
 augmentation part       -0.0011691 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.54531079
  -Hartree energ DENC   =      -524.91310660
  -exchange      EXHF   =        26.67416324
  -V(xc)+E(xc)   XCENC  =       -66.84592198
  PAW double counting   =     82205.07971920   -82124.32399777
  entropy T*S    EENTRO =         0.00022746
  eigenvalues    EBANDS =       -34.10627888
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98049075 eV

  energy without entropy =      -10.98071821  energy(sigma->0) =      -10.98056657
  exchange ACFDT corr.  =        -0.00162161  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9951


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2915       2 -70.2840       3 -70.2866       4 -70.2955
 
 
 
 E-fermi :   2.6406     XC(G=0):  -4.7581     alpha+bet : -8.1680

 Fermi energy:         2.6406444205

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3694      1.00000
      2      -9.9188      1.00000
      3      -7.9569      1.00000
      4      -5.0234      1.00000
      5      -1.7679      1.00000
      6       2.4399      1.02593
      7       4.5231     -0.00000
      8       6.5661     -0.00000
      9       6.7123     -0.00000
     10      10.7281      0.00000
     11      10.9989      0.00000
     12      15.5208      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9021      1.00000
      2      -9.4501      1.00000
      3      -7.4882      1.00000
      4      -4.5490      1.00000
      5      -1.3080      1.00000
      6       2.8585     -0.03189
      7       4.9122     -0.00000
      8       6.9437     -0.00000
      9       7.0812     -0.00000
     10      10.6542      0.00000
     11      11.1359      0.00000
     12      11.3676      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9021      1.00000
      2      -9.4501      1.00000
      3      -7.4882      1.00000
      4      -4.5490      1.00000
      5      -1.3080      1.00000
      6       2.8585     -0.03189
      7       4.9122     -0.00000
      8       6.9437     -0.00000
      9       7.0812     -0.00000
     10      10.6542      0.00000
     11      11.1359      0.00000
     12      11.3676      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9021      1.00000
      2      -9.4501      1.00000
      3      -7.4882      1.00000
      4      -4.5490      1.00000
      5      -1.3080      1.00000
      6       2.8585     -0.03189
      7       4.9122     -0.00000
      8       6.9437     -0.00000
      9       7.0812     -0.00000
     10      10.6542      0.00000
     11      11.1359      0.00000
     12      11.3676      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4987      1.00000
      2      -8.0415      1.00000
      3      -6.0797      1.00000
      4      -3.1275      1.00000
      5       0.0649      1.00000
      6       3.9674     -0.00000
      7       5.4285     -0.00000
      8       6.2183     -0.00000
      9       6.8387     -0.00000
     10       8.0966      0.00000
     11       8.2485      0.00000
     12       8.6621      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4987      1.00000
      2      -8.0415      1.00000
      3      -6.0797      1.00000
      4      -3.1275      1.00000
      5       0.0649      1.00000
      6       3.9674     -0.00000
      7       5.4285     -0.00000
      8       6.2183     -0.00000
      9       6.8387     -0.00000
     10       8.0966      0.00000
     11       8.2485      0.00000
     12       8.6621      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4987      1.00000
      2      -8.0415      1.00000
      3      -6.0797      1.00000
      4      -3.1275      1.00000
      5       0.0649      1.00000
      6       3.9674     -0.00000
      7       5.4285     -0.00000
      8       6.2183     -0.00000
      9       6.8387     -0.00000
     10       8.0966      0.00000
     11       8.2485      0.00000
     12       8.6621      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1509      1.00000
      2      -5.6848      1.00000
      3      -3.7307      1.00000
      4      -0.8656      1.00000
      5       0.4019      1.00000
      6       1.8847      1.00000
      7       2.6285      0.55305
      8       3.8506     -0.00000
      9       6.1455     -0.00000
     10       6.6705     -0.00000
     11       8.0582     -0.00000
     12       9.2322      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1509      1.00000
      2      -5.6848      1.00000
      3      -3.7307      1.00000
      4      -0.8656      1.00000
      5       0.4019      1.00000
      6       1.8847      1.00000
      7       2.6285      0.55305
      8       3.8506     -0.00000
      9       6.1455     -0.00000
     10       6.6705     -0.00000
     11       8.0582     -0.00000
     12       9.2299      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1509      1.00000
      2      -5.6848      1.00000
      3      -3.7307      1.00000
      4      -0.8656      1.00000
      5       0.4019      1.00000
      6       1.8847      1.00000
      7       2.6285      0.55305
      8       3.8506     -0.00000
      9       6.1455     -0.00000
     10       6.6705     -0.00000
     11       8.0582     -0.00000
     12       9.2304      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8687      1.00000
      2      -3.8222      1.00000
      3      -2.4583      1.00000
      4      -2.3662      1.00000
      5      -0.7643      1.00000
      6       0.0638      1.00000
      7       2.4571      1.01452
      8       2.9180     -0.03240
      9       5.3202     -0.00000
     10       5.8135     -0.00000
     11       8.6402      0.00000
     12       9.1536      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8687      1.00000
      2      -3.8222      1.00000
      3      -2.4583      1.00000
      4      -2.3662      1.00000
      5      -0.7643      1.00000
      6       0.0638      1.00000
      7       2.4571      1.01452
      8       2.9180     -0.03240
      9       5.3202     -0.00000
     10       5.8135     -0.00000
     11       8.6402      0.00000
     12       9.1572      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8687      1.00000
      2      -3.8222      1.00000
      3      -2.4583      1.00000
      4      -2.3662      1.00000
      5      -0.7643      1.00000
      6       0.0638      1.00000
      7       2.4571      1.01452
      8       2.9180     -0.03240
      9       5.3202     -0.00000
     10       5.8135     -0.00000
     11       8.6402      0.00000
     12       9.1625      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9669      1.00000
      2      -8.5115      1.00000
      3      -6.5496      1.00000
      4      -3.6006      1.00000
      5      -0.3889      1.00000
      6       3.6563     -0.00000
      7       5.6616     -0.00000
      8       7.5681     -0.00000
      9       7.6106     -0.00000
     10       8.6372      0.00000
     11       8.6798      0.00000
     12       9.5862      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9669      1.00000
      2      -8.5115      1.00000
      3      -6.5496      1.00000
      4      -3.6006      1.00000
      5      -0.3889      1.00000
      6       3.6563     -0.00000
      7       5.6616     -0.00000
      8       7.5681     -0.00000
      9       7.6106     -0.00000
     10       8.6372      0.00000
     11       8.6798      0.00000
     12       9.5862      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9669      1.00000
      2      -8.5115      1.00000
      3      -6.5496      1.00000
      4      -3.6006      1.00000
      5      -0.3889      1.00000
      6       3.6563     -0.00000
      7       5.6616     -0.00000
      8       7.5681     -0.00000
      9       7.6106     -0.00000
     10       8.6372      0.00000
     11       8.6798      0.00000
     12       9.5860      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0930      1.00000
      2      -6.6285      1.00000
      3      -4.6686      1.00000
      4      -1.7208      1.00000
      5       1.3650      1.00000
      6       3.1951     -0.00032
      7       4.5933     -0.00000
      8       5.4005     -0.00000
      9       6.3529     -0.00000
     10       6.6890     -0.00000
     11       7.4053     -0.00000
     12       8.0439     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0930      1.00000
      2      -6.6285      1.00000
      3      -4.6686      1.00000
      4      -1.7208      1.00000
      5       1.3650      1.00000
      6       3.1951     -0.00032
      7       4.5933     -0.00000
      8       5.4005     -0.00000
      9       6.3529     -0.00000
     10       6.6890     -0.00000
     11       7.4053     -0.00000
     12       8.0439     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0930      1.00000
      2      -6.6285      1.00000
      3      -4.6686      1.00000
      4      -1.7208      1.00000
      5       1.3650      1.00000
      6       3.1951     -0.00032
      7       4.5933     -0.00000
      8       5.4005     -0.00000
      9       6.3529     -0.00000
     10       6.6890     -0.00000
     11       7.4053     -0.00000
     12       8.0439     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0930      1.00000
      2      -6.6285      1.00000
      3      -4.6686      1.00000
      4      -1.7208      1.00000
      5       1.3650      1.00000
      6       3.1951     -0.00032
      7       4.5933     -0.00000
      8       5.4005     -0.00000
      9       6.3529     -0.00000
     10       6.6890     -0.00000
     11       7.4053     -0.00000
     12       8.0439     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0930      1.00000
      2      -6.6285      1.00000
      3      -4.6686      1.00000
      4      -1.7208      1.00000
      5       1.3650      1.00000
      6       3.1951     -0.00032
      7       4.5933     -0.00000
      8       5.4005     -0.00000
      9       6.3529     -0.00000
     10       6.6890     -0.00000
     11       7.4053     -0.00000
     12       8.0439     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0930      1.00000
      2      -6.6285      1.00000
      3      -4.6686      1.00000
      4      -1.7208      1.00000
      5       1.3650      1.00000
      6       3.1951     -0.00032
      7       4.5933     -0.00000
      8       5.4005     -0.00000
      9       6.3529     -0.00000
     10       6.6890     -0.00000
     11       7.4053     -0.00000
     12       8.0439     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2683      1.00000
      2      -3.7973      1.00000
      3      -1.8943      1.00000
      4      -1.5195      1.00000
      5      -0.1083      1.00000
      6       1.2808      1.00000
      7       2.1190      1.00070
      8       4.1799     -0.00000
      9       4.7666     -0.00000
     10       5.8672     -0.00000
     11       7.1049     -0.00000
     12       7.8109     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2683      1.00000
      2      -3.7973      1.00000
      3      -1.8943      1.00000
      4      -1.5195      1.00000
      5      -0.1083      1.00000
      6       1.2808      1.00000
      7       2.1190      1.00070
      8       4.1799     -0.00000
      9       4.7666     -0.00000
     10       5.8672     -0.00000
     11       7.1049     -0.00000
     12       7.8109     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2683      1.00000
      2      -3.7973      1.00000
      3      -1.8943      1.00000
      4      -1.5195      1.00000
      5      -0.1083      1.00000
      6       1.2808      1.00000
      7       2.1190      1.00070
      8       4.1799     -0.00000
      9       4.7666     -0.00000
     10       5.8672     -0.00000
     11       7.1049     -0.00000
     12       7.8109     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2683      1.00000
      2      -3.7973      1.00000
      3      -1.8943      1.00000
      4      -1.5195      1.00000
      5      -0.1083      1.00000
      6       1.2808      1.00000
      7       2.1190      1.00070
      8       4.1799     -0.00000
      9       4.7666     -0.00000
     10       5.8672     -0.00000
     11       7.1049     -0.00000
     12       7.8109     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2683      1.00000
      2      -3.7973      1.00000
      3      -1.8943      1.00000
      4      -1.5195      1.00000
      5      -0.1083      1.00000
      6       1.2808      1.00000
      7       2.1190      1.00070
      8       4.1799     -0.00000
      9       4.7666     -0.00000
     10       5.8672     -0.00000
     11       7.1049     -0.00000
     12       7.8109     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2683      1.00000
      2      -3.7973      1.00000
      3      -1.8943      1.00000
      4      -1.5195      1.00000
      5      -0.1083      1.00000
      6       1.2808      1.00000
      7       2.1190      1.00070
      8       4.1799     -0.00000
      9       4.7666     -0.00000
     10       5.8672     -0.00000
     11       7.1049     -0.00000
     12       7.8109     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7455      1.00000
      2      -4.2672      1.00000
      3      -2.3295      1.00000
      4       0.4263      1.00000
      5       1.5584      1.00000
      6       1.8708      1.00000
      7       3.1167     -0.00197
      8       3.3835     -0.00000
      9       4.0954     -0.00000
     10       4.8365     -0.00000
     11       5.6641     -0.00000
     12       7.4420     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7455      1.00000
      2      -4.2672      1.00000
      3      -2.3295      1.00000
      4       0.4263      1.00000
      5       1.5584      1.00000
      6       1.8708      1.00000
      7       3.1167     -0.00197
      8       3.3835     -0.00000
      9       4.0954     -0.00000
     10       4.8365     -0.00000
     11       5.6641     -0.00000
     12       7.4420     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7455      1.00000
      2      -4.2672      1.00000
      3      -2.3295      1.00000
      4       0.4263      1.00000
      5       1.5584      1.00000
      6       1.8708      1.00000
      7       3.1167     -0.00197
      8       3.3835     -0.00000
      9       4.0954     -0.00000
     10       4.8365     -0.00000
     11       5.6641     -0.00000
     12       7.4420     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4880      1.00000
      2      -2.4301      1.00000
      3      -1.0443      1.00000
      4      -0.9912      1.00000
      5       0.5490      1.00000
      6       1.1826      1.00000
      7       1.4124      1.00000
      8       2.4851      0.98461
      9       4.2249     -0.00000
     10       4.3390     -0.00000
     11       5.0830     -0.00000
     12       6.6810     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4880      1.00000
      2      -2.4301      1.00000
      3      -1.0443      1.00000
      4      -0.9912      1.00000
      5       0.5490      1.00000
      6       1.1826      1.00000
      7       1.4124      1.00000
      8       2.4851      0.98461
      9       4.2249     -0.00000
     10       4.3390     -0.00000
     11       5.0830     -0.00000
     12       6.6810     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4880      1.00000
      2      -2.4301      1.00000
      3      -1.0443      1.00000
      4      -0.9912      1.00000
      5       0.5490      1.00000
      6       1.1826      1.00000
      7       1.4124      1.00000
      8       2.4851      0.98461
      9       4.2249     -0.00000
     10       4.3390     -0.00000
     11       5.0830     -0.00000
     12       6.6810     -0.00000
 Fermi energy:         2.6406444205

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3694      1.00000
      2      -9.9188      1.00000
      3      -7.9569      1.00000
      4      -5.0234      1.00000
      5      -1.7679      1.00000
      6       2.4399      1.02594
      7       4.5231     -0.00000
      8       6.5661     -0.00000
      9       6.7123     -0.00000
     10      10.7281      0.00000
     11      10.9989      0.00000
     12      15.5627      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9021      1.00000
      2      -9.4501      1.00000
      3      -7.4882      1.00000
      4      -4.5490      1.00000
      5      -1.3080      1.00000
      6       2.8585     -0.03189
      7       4.9122     -0.00000
      8       6.9437     -0.00000
      9       7.0812     -0.00000
     10      10.6542      0.00000
     11      11.1359      0.00000
     12      11.3676      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9021      1.00000
      2      -9.4501      1.00000
      3      -7.4882      1.00000
      4      -4.5490      1.00000
      5      -1.3080      1.00000
      6       2.8585     -0.03189
      7       4.9122     -0.00000
      8       6.9437     -0.00000
      9       7.0812     -0.00000
     10      10.6542      0.00000
     11      11.1359      0.00000
     12      11.3676      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9021      1.00000
      2      -9.4501      1.00000
      3      -7.4882      1.00000
      4      -4.5490      1.00000
      5      -1.3080      1.00000
      6       2.8585     -0.03189
      7       4.9122     -0.00000
      8       6.9437     -0.00000
      9       7.0812     -0.00000
     10      10.6542      0.00000
     11      11.1359      0.00000
     12      11.3676      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4987      1.00000
      2      -8.0415      1.00000
      3      -6.0797      1.00000
      4      -3.1275      1.00000
      5       0.0649      1.00000
      6       3.9674     -0.00000
      7       5.4285     -0.00000
      8       6.2183     -0.00000
      9       6.8387     -0.00000
     10       8.0966      0.00000
     11       8.2485      0.00000
     12       8.6621      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4987      1.00000
      2      -8.0415      1.00000
      3      -6.0797      1.00000
      4      -3.1275      1.00000
      5       0.0649      1.00000
      6       3.9674     -0.00000
      7       5.4285     -0.00000
      8       6.2183     -0.00000
      9       6.8387     -0.00000
     10       8.0966      0.00000
     11       8.2485      0.00000
     12       8.6621      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4987      1.00000
      2      -8.0415      1.00000
      3      -6.0797      1.00000
      4      -3.1275      1.00000
      5       0.0649      1.00000
      6       3.9674     -0.00000
      7       5.4285     -0.00000
      8       6.2183     -0.00000
      9       6.8387     -0.00000
     10       8.0966      0.00000
     11       8.2485      0.00000
     12       8.6621      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1509      1.00000
      2      -5.6848      1.00000
      3      -3.7307      1.00000
      4      -0.8656      1.00000
      5       0.4019      1.00000
      6       1.8847      1.00000
      7       2.6284      0.55315
      8       3.8506     -0.00000
      9       6.1455     -0.00000
     10       6.6705     -0.00000
     11       8.0582     -0.00000
     12       9.2286      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1509      1.00000
      2      -5.6848      1.00000
      3      -3.7307      1.00000
      4      -0.8656      1.00000
      5       0.4019      1.00000
      6       1.8847      1.00000
      7       2.6284      0.55315
      8       3.8506     -0.00000
      9       6.1455     -0.00000
     10       6.6705     -0.00000
     11       8.0582     -0.00000
     12       9.2301      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1509      1.00000
      2      -5.6848      1.00000
      3      -3.7307      1.00000
      4      -0.8656      1.00000
      5       0.4019      1.00000
      6       1.8847      1.00000
      7       2.6284      0.55315
      8       3.8506     -0.00000
      9       6.1455     -0.00000
     10       6.6705     -0.00000
     11       8.0582     -0.00000
     12       9.2286      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8687      1.00000
      2      -3.8222      1.00000
      3      -2.4583      1.00000
      4      -2.3663      1.00000
      5      -0.7643      1.00000
      6       0.0638      1.00000
      7       2.4571      1.01453
      8       2.9180     -0.03240
      9       5.3202     -0.00000
     10       5.8135     -0.00000
     11       8.6401      0.00000
     12       9.1583      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8687      1.00000
      2      -3.8222      1.00000
      3      -2.4583      1.00000
      4      -2.3663      1.00000
      5      -0.7643      1.00000
      6       0.0638      1.00000
      7       2.4571      1.01453
      8       2.9180     -0.03240
      9       5.3202     -0.00000
     10       5.8135     -0.00000
     11       8.6401      0.00000
     12       9.1572      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8687      1.00000
      2      -3.8222      1.00000
      3      -2.4583      1.00000
      4      -2.3663      1.00000
      5      -0.7643      1.00000
      6       0.0638      1.00000
      7       2.4571      1.01453
      8       2.9180     -0.03240
      9       5.3202     -0.00000
     10       5.8135     -0.00000
     11       8.6401      0.00000
     12       9.1570      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9669      1.00000
      2      -8.5115      1.00000
      3      -6.5497      1.00000
      4      -3.6006      1.00000
      5      -0.3889      1.00000
      6       3.6563     -0.00000
      7       5.6616     -0.00000
      8       7.5681     -0.00000
      9       7.6106     -0.00000
     10       8.6372      0.00000
     11       8.6798      0.00000
     12       9.5862      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9669      1.00000
      2      -8.5115      1.00000
      3      -6.5497      1.00000
      4      -3.6006      1.00000
      5      -0.3889      1.00000
      6       3.6563     -0.00000
      7       5.6616     -0.00000
      8       7.5681     -0.00000
      9       7.6106     -0.00000
     10       8.6372      0.00000
     11       8.6798      0.00000
     12       9.5862      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.9669      1.00000
      2      -8.5115      1.00000
      3      -6.5497      1.00000
      4      -3.6006      1.00000
      5      -0.3889      1.00000
      6       3.6563     -0.00000
      7       5.6616     -0.00000
      8       7.5681     -0.00000
      9       7.6106     -0.00000
     10       8.6372      0.00000
     11       8.6798      0.00000
     12       9.5862      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0930      1.00000
      2      -6.6285      1.00000
      3      -4.6686      1.00000
      4      -1.7208      1.00000
      5       1.3650      1.00000
      6       3.1951     -0.00032
      7       4.5933     -0.00000
      8       5.4005     -0.00000
      9       6.3529     -0.00000
     10       6.6890     -0.00000
     11       7.4053     -0.00000
     12       8.0439     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0930      1.00000
      2      -6.6285      1.00000
      3      -4.6686      1.00000
      4      -1.7208      1.00000
      5       1.3650      1.00000
      6       3.1951     -0.00032
      7       4.5933     -0.00000
      8       5.4005     -0.00000
      9       6.3529     -0.00000
     10       6.6890     -0.00000
     11       7.4053     -0.00000
     12       8.0439     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0930      1.00000
      2      -6.6285      1.00000
      3      -4.6686      1.00000
      4      -1.7208      1.00000
      5       1.3650      1.00000
      6       3.1951     -0.00032
      7       4.5933     -0.00000
      8       5.4005     -0.00000
      9       6.3529     -0.00000
     10       6.6890     -0.00000
     11       7.4053     -0.00000
     12       8.0439     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.0930      1.00000
      2      -6.6285      1.00000
      3      -4.6686      1.00000
      4      -1.7208      1.00000
      5       1.3650      1.00000
      6       3.1951     -0.00032
      7       4.5933     -0.00000
      8       5.4005     -0.00000
      9       6.3529     -0.00000
     10       6.6890     -0.00000
     11       7.4053     -0.00000
     12       8.0439     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.0930      1.00000
      2      -6.6285      1.00000
      3      -4.6686      1.00000
      4      -1.7208      1.00000
      5       1.3650      1.00000
      6       3.1951     -0.00032
      7       4.5933     -0.00000
      8       5.4005     -0.00000
      9       6.3529     -0.00000
     10       6.6890     -0.00000
     11       7.4053     -0.00000
     12       8.0439     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.0930      1.00000
      2      -6.6285      1.00000
      3      -4.6686      1.00000
      4      -1.7208      1.00000
      5       1.3650      1.00000
      6       3.1951     -0.00032
      7       4.5933     -0.00000
      8       5.4005     -0.00000
      9       6.3529     -0.00000
     10       6.6890     -0.00000
     11       7.4053     -0.00000
     12       8.0439     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2683      1.00000
      2      -3.7973      1.00000
      3      -1.8943      1.00000
      4      -1.5195      1.00000
      5      -0.1083      1.00000
      6       1.2808      1.00000
      7       2.1190      1.00070
      8       4.1799     -0.00000
      9       4.7666     -0.00000
     10       5.8672     -0.00000
     11       7.1049     -0.00000
     12       7.8109     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2683      1.00000
      2      -3.7973      1.00000
      3      -1.8943      1.00000
      4      -1.5195      1.00000
      5      -0.1083      1.00000
      6       1.2808      1.00000
      7       2.1190      1.00070
      8       4.1799     -0.00000
      9       4.7666     -0.00000
     10       5.8672     -0.00000
     11       7.1049     -0.00000
     12       7.8109     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2683      1.00000
      2      -3.7973      1.00000
      3      -1.8943      1.00000
      4      -1.5195      1.00000
      5      -0.1083      1.00000
      6       1.2808      1.00000
      7       2.1190      1.00070
      8       4.1799     -0.00000
      9       4.7666     -0.00000
     10       5.8672     -0.00000
     11       7.1049     -0.00000
     12       7.8109     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2683      1.00000
      2      -3.7973      1.00000
      3      -1.8943      1.00000
      4      -1.5195      1.00000
      5      -0.1083      1.00000
      6       1.2808      1.00000
      7       2.1190      1.00070
      8       4.1799     -0.00000
      9       4.7666     -0.00000
     10       5.8672     -0.00000
     11       7.1049     -0.00000
     12       7.8109     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2683      1.00000
      2      -3.7973      1.00000
      3      -1.8943      1.00000
      4      -1.5195      1.00000
      5      -0.1083      1.00000
      6       1.2808      1.00000
      7       2.1190      1.00070
      8       4.1799     -0.00000
      9       4.7666     -0.00000
     10       5.8672     -0.00000
     11       7.1049     -0.00000
     12       7.8109     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.2683      1.00000
      2      -3.7973      1.00000
      3      -1.8943      1.00000
      4      -1.5195      1.00000
      5      -0.1083      1.00000
      6       1.2808      1.00000
      7       2.1190      1.00070
      8       4.1799     -0.00000
      9       4.7666     -0.00000
     10       5.8672     -0.00000
     11       7.1049     -0.00000
     12       7.8109     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7455      1.00000
      2      -4.2673      1.00000
      3      -2.3295      1.00000
      4       0.4263      1.00000
      5       1.5584      1.00000
      6       1.8708      1.00000
      7       3.1167     -0.00197
      8       3.3835     -0.00000
      9       4.0954     -0.00000
     10       4.8365     -0.00000
     11       5.6640     -0.00000
     12       7.4420     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7455      1.00000
      2      -4.2673      1.00000
      3      -2.3295      1.00000
      4       0.4263      1.00000
      5       1.5584      1.00000
      6       1.8708      1.00000
      7       3.1167     -0.00197
      8       3.3835     -0.00000
      9       4.0954     -0.00000
     10       4.8365     -0.00000
     11       5.6640     -0.00000
     12       7.4420     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7455      1.00000
      2      -4.2673      1.00000
      3      -2.3295      1.00000
      4       0.4263      1.00000
      5       1.5584      1.00000
      6       1.8708      1.00000
      7       3.1167     -0.00197
      8       3.3835     -0.00000
      9       4.0954     -0.00000
     10       4.8365     -0.00000
     11       5.6640     -0.00000
     12       7.4420     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4880      1.00000
      2      -2.4301      1.00000
      3      -1.0443      1.00000
      4      -0.9913      1.00000
      5       0.5490      1.00000
      6       1.1826      1.00000
      7       1.4123      1.00000
      8       2.4851      0.98461
      9       4.2249     -0.00000
     10       4.3390     -0.00000
     11       5.0830     -0.00000
     12       6.6810     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4880      1.00000
      2      -2.4301      1.00000
      3      -1.0443      1.00000
      4      -0.9913      1.00000
      5       0.5490      1.00000
      6       1.1826      1.00000
      7       1.4123      1.00000
      8       2.4851      0.98461
      9       4.2249     -0.00000
     10       4.3390     -0.00000
     11       5.0830     -0.00000
     12       6.6810     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4880      1.00000
      2      -2.4301      1.00000
      3      -1.0443      1.00000
      4      -0.9913      1.00000
      5       0.5490      1.00000
      6       1.1826      1.00000
      7       1.4123      1.00000
      8       2.4851      0.98461
      9       4.2249     -0.00000
     10       4.3390     -0.00000
     11       5.0830     -0.00000
     12       6.6810     -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  15.784  -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  23.544   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  15.784  -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
118.077 -63.055  -0.000  -0.425   0.000   0.000   0.029  -0.000
-63.055  33.673   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
 -0.425   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     29.9291: real time     30.0373
    FORNL :  cpu time      0.1786: real time      0.1799
    FORCOR:  cpu time      1.1985: real time      1.2011
    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
 -----------------------------------------------------------------------------------------------
   -.429E-07 -.537E-06 0.158E+03   0.419E-13 0.243E-13 -.157E+03   -.156E-06 0.409E-06 -.874E+00
   -.421E-06 -.590E-06 0.545E+02   -.154E-12 -.881E-13 -.538E+02   0.368E-06 0.625E-06 -.689E+00
   -.546E-06 -.743E-06 -.553E+02   0.162E-12 0.899E-13 0.545E+02   0.502E-06 0.514E-06 0.830E+00
   -.329E-07 0.880E-06 -.157E+03   -.454E-13 -.268E-13 0.156E+03   0.182E-06 -.842E-06 0.731E+00
 -----------------------------------------------------------------------------------------------
   -.525E-06 -.706E-06 0.114E-01   0.416E-14 -.674E-15 0.284E-13   0.897E-06 0.706E-06 -.202E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.000340
      1.42873      0.82488      2.33311        -0.000000      0.000000      0.047175
      2.85746      1.64976      4.57518         0.000001      0.000000      0.018559
      0.00000      0.00000      6.93442        -0.000000     -0.000000     -0.066073
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.010281


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98049075 eV

  energy  without entropy=      -10.98071821  energy(sigma->0) =      -10.98056657
 
 d Force = 0.1618765E-02[ 0.122E-02, 0.202E-02]  d Energy = 0.1676663E-02-0.579E-04
 d Force =-0.3683141E+01[-0.369E+01,-0.368E+01]  d Ewald  =-0.3683142E+01 0.117E-05


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


    POTLOK:  cpu time      1.1992: real time      1.2020


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.227E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  12.7677
 eigenvalue spectrum of G is 12.7677


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


    WAVPRE:  cpu time      0.0037: real time      0.0899
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0184: real time      0.0185
    POTLOK:  cpu time      1.2020: real time      1.2048
    EDDIAG:  cpu time     40.9619: real time     41.1162
    CHARGE:  cpu time      0.0742: real time      0.0747
 writing wavefunctions
     LOOP+:  cpu time    707.2911: real time    710.0993


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


    POTLOK:  cpu time      0.4077: real time      0.4089
    SETDIJ:  cpu time      0.7898: real time      0.7912
    TRIAL :  cpu time     40.9438: real time     41.0962
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0754
    --------------------------------------------
      LOOP:  cpu time     42.2197: real time     42.3755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2361487E-01  (-0.1441966E-01)
 number of electron      12.0000000 magnetization      -0.0000082
 augmentation part       -0.0013204 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       298.45812757
  -Hartree energ DENC   =      -528.51025294
  -exchange      EXHF   =        26.69798686
  -V(xc)+E(xc)   XCENC  =       -66.83786130
  PAW double counting   =     81804.72345569   -81723.97001464
  entropy T*S    EENTRO =         0.00060347
  eigenvalues    EBANDS =       -36.42824801
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95686714 eV

  energy without entropy =      -10.95747060  energy(sigma->0) =      -10.95706829
  exchange ACFDT corr.  =        -0.00148887  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4078: real time      0.4090
    SETDIJ:  cpu time      0.7908: real time      0.7922
    TRIAL :  cpu time     41.0089: real time     41.1602
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0754: real time      0.0757
    --------------------------------------------
      LOOP:  cpu time     42.2844: real time     42.4387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1087514E-01  (-0.8665606E-02)
 number of electron      12.0000000 magnetization      -0.0000080
 augmentation part       -0.0012834 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       298.45812757
  -Hartree energ DENC   =      -530.00292430
  -exchange      EXHF   =        26.70848913
  -V(xc)+E(xc)   XCENC  =       -66.83435186
  PAW double counting   =     81785.17069031   -81704.41758865
  entropy T*S    EENTRO =         0.00068322
  eigenvalues    EBANDS =       -34.96022109
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96774227 eV

  energy without entropy =      -10.96842549  energy(sigma->0) =      -10.96797001
  exchange ACFDT corr.  =        -0.00138081  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4075: real time      0.4087
    SETDIJ:  cpu time      0.7902: real time      0.7917
    TRIAL :  cpu time     40.9583: real time     41.1093
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0754: real time      0.0758
    --------------------------------------------
      LOOP:  cpu time     42.2329: real time     42.3869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5935004E-02  (-0.4230424E-02)
 number of electron      12.0000000 magnetization      -0.0000078
 augmentation part       -0.0012218 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       298.45812757
  -Hartree energ DENC   =      -531.15039745
  -exchange      EXHF   =        26.71785199
  -V(xc)+E(xc)   XCENC  =       -66.83118079
  PAW double counting   =     81781.86472386   -81701.11170901
  entropy T*S    EENTRO =         0.00070079
  eigenvalues    EBANDS =       -33.83120981
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97367728 eV

  energy without entropy =      -10.97437807  energy(sigma->0) =      -10.97391087
  exchange ACFDT corr.  =        -0.00137604  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4078: real time      0.4090
    SETDIJ:  cpu time      0.7890: real time      0.7904
    TRIAL :  cpu time     41.0378: real time     41.1891
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0756
    --------------------------------------------
      LOOP:  cpu time     42.3113: real time     42.4656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3167168E-02  (-0.2765988E-02)
 number of electron      12.0000000 magnetization      -0.0000076
 augmentation part       -0.0011513 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       298.45812757
  -Hartree energ DENC   =      -531.31874596
  -exchange      EXHF   =        26.72143402
  -V(xc)+E(xc)   XCENC  =       -66.82998500
  PAW double counting   =     81800.63359332   -81719.88050574
  entropy T*S    EENTRO =         0.00067816
  eigenvalues    EBANDS =       -33.67089660
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97684444 eV

  energy without entropy =      -10.97752261  energy(sigma->0) =      -10.97707050
  exchange ACFDT corr.  =        -0.00135899  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4083: real time      0.4095
    SETDIJ:  cpu time      0.7889: real time      0.7903
    TRIAL :  cpu time     41.0690: real time     41.2239
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0754: real time      0.0758
    --------------------------------------------
      LOOP:  cpu time     42.3431: real time     42.5010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2081498E-02  (-0.1490239E-02)
 number of electron      12.0000000 magnetization      -0.0000074
 augmentation part       -0.0010870 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       298.45812757
  -Hartree energ DENC   =      -530.89411750
  -exchange      EXHF   =        26.72057864
  -V(xc)+E(xc)   XCENC  =       -66.83032444
  PAW double counting   =     81832.06989052   -81751.31657334
  entropy T*S    EENTRO =         0.00064839
  eigenvalues    EBANDS =       -34.09661871
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97892594 eV

  energy without entropy =      -10.97957433  energy(sigma->0) =      -10.97914207
  exchange ACFDT corr.  =        -0.00148054  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4075: real time      0.4087
    SETDIJ:  cpu time      0.7893: real time      0.7908
    TRIAL :  cpu time     40.9172: real time     41.0673
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     42.1904: real time     42.3434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1071481E-02  (-0.7860018E-03)
 number of electron      12.0000000 magnetization      -0.0000072
 augmentation part       -0.0010377 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       298.45812757
  -Hartree energ DENC   =      -530.50834810
  -exchange      EXHF   =        26.71867562
  -V(xc)+E(xc)   XCENC  =       -66.83102268
  PAW double counting   =     81867.64499902   -81786.89146022
  entropy T*S    EENTRO =         0.00062763
  eigenvalues    EBANDS =       -34.48105018
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97999742 eV

  energy without entropy =      -10.98062506  energy(sigma->0) =      -10.98020664
  exchange ACFDT corr.  =        -0.00138023  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4079: real time      0.4090
    SETDIJ:  cpu time      0.7898: real time      0.7913
    TRIAL :  cpu time     41.0312: real time     41.1857
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     42.3051: real time     42.4625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6083322E-03  (-0.5122439E-03)
 number of electron      12.0000000 magnetization      -0.0000070
 augmentation part       -0.0010040 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       298.45812757
  -Hartree energ DENC   =      -530.43688229
  -exchange      EXHF   =        26.71774469
  -V(xc)+E(xc)   XCENC  =       -66.83137985
  PAW double counting   =     81902.06377571   -81821.31010117
  entropy T*S    EENTRO =         0.00061716
  eigenvalues    EBANDS =       -34.55195121
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98060576 eV

  energy without entropy =      -10.98122292  energy(sigma->0) =      -10.98081148
  exchange ACFDT corr.  =        -0.00139135  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4080: real time      0.4091
    SETDIJ:  cpu time      0.7904: real time      0.7918
    TRIAL :  cpu time     41.0190: real time     41.1701
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0754
    --------------------------------------------
      LOOP:  cpu time     42.2939: real time     42.4479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3900958E-03  (-0.2696367E-03)
 number of electron      12.0000000 magnetization      -0.0000068
 augmentation part       -0.0009823 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       298.45812757
  -Hartree energ DENC   =      -530.55636862
  -exchange      EXHF   =        26.71779981
  -V(xc)+E(xc)   XCENC  =       -66.83139521
  PAW double counting   =     81933.62756674   -81852.87385248
  entropy T*S    EENTRO =         0.00061152
  eigenvalues    EBANDS =       -34.43292398
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98099585 eV

  energy without entropy =      -10.98160738  energy(sigma->0) =      -10.98119969
  exchange ACFDT corr.  =        -0.00139657  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4077: real time      0.4089
    SETDIJ:  cpu time      0.7897: real time      0.7911
    TRIAL :  cpu time     41.0804: real time     41.2361
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     42.3538: real time     42.5127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2097362E-03  (-0.1706163E-03)
 number of electron      12.0000000 magnetization      -0.0000067
 augmentation part       -0.0009659 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       298.45812757
  -Hartree energ DENC   =      -530.66111884
  -exchange      EXHF   =        26.71815020
  -V(xc)+E(xc)   XCENC  =       -66.83130830
  PAW double counting   =     81962.25391226   -81881.50025577
  entropy T*S    EENTRO =         0.00060656
  eigenvalues    EBANDS =       -34.32875739
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98120559 eV

  energy without entropy =      -10.98181215  energy(sigma->0) =      -10.98140778
  exchange ACFDT corr.  =        -0.00139862  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4093: real time      0.4104
    SETDIJ:  cpu time      0.7898: real time      0.7913
    TRIAL :  cpu time     41.1654: real time     41.3178
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     42.4406: real time     42.5961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1425533E-03  (-0.1125062E-03)
 number of electron      12.0000000 magnetization      -0.0000065
 augmentation part       -0.0009505 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       298.45812757
  -Hartree energ DENC   =      -530.67086796
  -exchange      EXHF   =        26.71832789
  -V(xc)+E(xc)   XCENC  =       -66.83127788
  PAW double counting   =     81990.02813911   -81909.27456349
  entropy T*S    EENTRO =         0.00060195
  eigenvalues    EBANDS =       -34.31927311
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98134814 eV

  energy without entropy =      -10.98195009  energy(sigma->0) =      -10.98154879
  exchange ACFDT corr.  =        -0.00139974  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4090: real time      0.4102
    SETDIJ:  cpu time      0.7893: real time      0.7907
    TRIAL :  cpu time     41.0688: real time     41.2229
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     42.3431: real time     42.5002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9037599E-04  (-0.5869312E-04)
 number of electron      12.0000000 magnetization      -0.0000063
 augmentation part       -0.0009355 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       298.45812757
  -Hartree energ DENC   =      -530.62469404
  -exchange      EXHF   =        26.71830845
  -V(xc)+E(xc)   XCENC  =       -66.83130348
  PAW double counting   =     82018.28132398   -81937.52782141
  entropy T*S    EENTRO =         0.00059872
  eigenvalues    EBANDS =       -34.36541468
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98143852 eV

  energy without entropy =      -10.98203723  energy(sigma->0) =      -10.98163809
  exchange ACFDT corr.  =        -0.00140053  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4086: real time      0.4098
    SETDIJ:  cpu time      0.7900: real time      0.7914
    TRIAL :  cpu time     40.9492: real time     41.1020
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time     42.2240: real time     42.3797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4639375E-04  (-0.3123611E-04)
 number of electron      12.0000000 magnetization      -0.0000061
 augmentation part       -0.0009218 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       298.45812757
  -Hartree energ DENC   =      -530.58966924
  -exchange      EXHF   =        26.71828256
  -V(xc)+E(xc)   XCENC  =       -66.83132038
  PAW double counting   =     82046.44733181   -81965.69387461
  entropy T*S    EENTRO =         0.00059705
  eigenvalues    EBANDS =       -34.40039448
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98148491 eV

  energy without entropy =      -10.98208196  energy(sigma->0) =      -10.98168393
  exchange ACFDT corr.  =        -0.00140080  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4076: real time      0.4088
    SETDIJ:  cpu time      0.7889: real time      0.7904
    TRIAL :  cpu time     40.9413: real time     41.0913
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     42.2139: real time     42.3670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2568229E-04  (-0.1909086E-04)
 number of electron      12.0000000 magnetization      -0.0000060
 augmentation part       -0.0009103 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       298.45812757
  -Hartree energ DENC   =      -530.59166960
  -exchange      EXHF   =        26.71834087
  -V(xc)+E(xc)   XCENC  =       -66.83130120
  PAW double counting   =     82072.87220274   -81992.11876672
  entropy T*S    EENTRO =         0.00059616
  eigenvalues    EBANDS =       -34.39847447
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98151059 eV

  energy without entropy =      -10.98210676  energy(sigma->0) =      -10.98170931
  exchange ACFDT corr.  =        -0.00140060  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4075: real time      0.4087
    SETDIJ:  cpu time      0.7898: real time      0.7913
    TRIAL :  cpu time     41.0248: real time     41.1796
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     42.2983: real time     42.4562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1545663E-04  (-0.1026085E-04)
 number of electron      12.0000000 magnetization      -0.0000058
 augmentation part       -0.0009016 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       298.45812757
  -Hartree energ DENC   =      -530.61305037
  -exchange      EXHF   =        26.71842245
  -V(xc)+E(xc)   XCENC  =       -66.83127126
  PAW double counting   =     82096.32380988   -82015.57038087
  entropy T*S    EENTRO =         0.00059522
  eigenvalues    EBANDS =       -34.37721278
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98152605 eV

  energy without entropy =      -10.98212127  energy(sigma->0) =      -10.98172446
  exchange ACFDT corr.  =        -0.00140029  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4074: real time      0.4085
    SETDIJ:  cpu time      0.7902: real time      0.7916
    TRIAL :  cpu time     41.0583: real time     41.2121
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.9684: real time     41.1217
    CHARGE:  cpu time      0.0740: real time      0.0744
    --------------------------------------------
      LOOP:  cpu time     83.3000: real time     83.6099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8158869E-05  (-0.5711949E-05)
 number of electron      12.0000000 magnetization      -0.0000057
 augmentation part       -0.0008956 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       298.45812757
  -Hartree energ DENC   =      -530.62795162
  -exchange      EXHF   =        26.71843097
  -V(xc)+E(xc)   XCENC  =       -66.83125863
  PAW double counting   =     82115.86299696   -82035.10955304
  entropy T*S    EENTRO =         0.00059405
  eigenvalues    EBANDS =       -34.36237873
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98153421 eV

  energy without entropy =      -10.98212826  energy(sigma->0) =      -10.98173222
  exchange ACFDT corr.  =        -0.00140020  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0176


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2956       2 -70.2888       3 -70.2907       4 -70.2980
 
 
 
 E-fermi :   2.6371     XC(G=0):  -4.7473     alpha+bet : -8.1680

 Fermi energy:         2.6371353431

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4163      1.00000
      2      -9.9501      1.00000
      3      -7.9690      1.00000
      4      -5.0023      1.00000
      5      -1.7639      1.00000
      6       2.4788      0.98919
      7       4.5501     -0.00000
      8       6.5757     -0.00000
      9       6.7512     -0.00000
     10      10.7511      0.00000
     11      11.0163      0.00000
     12      15.4748      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9490      1.00000
      2      -9.4815      1.00000
      3      -7.5005      1.00000
      4      -4.5279      1.00000
      5      -1.3041      1.00000
      6       2.8960     -0.03486
      7       4.9388     -0.00000
      8       6.9527     -0.00000
      9       7.1188     -0.00000
     10      10.6233      0.00000
     11      11.1554      0.00000
     12      11.3686      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9490      1.00000
      2      -9.4815      1.00000
      3      -7.5005      1.00000
      4      -4.5279      1.00000
      5      -1.3041      1.00000
      6       2.8960     -0.03486
      7       4.9388     -0.00000
      8       6.9527     -0.00000
      9       7.1188     -0.00000
     10      10.6233      0.00000
     11      11.1554      0.00000
     12      11.3686      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9490      1.00000
      2      -9.4815      1.00000
      3      -7.5005      1.00000
      4      -4.5279      1.00000
      5      -1.3041      1.00000
      6       2.8960     -0.03486
      7       4.9388     -0.00000
      8       6.9527     -0.00000
      9       7.1188     -0.00000
     10      10.6233      0.00000
     11      11.1554      0.00000
     12      11.3686      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5458      1.00000
      2      -8.0732      1.00000
      3      -6.0924      1.00000
      4      -3.1067      1.00000
      5       0.0683      1.00000
      6       3.9921     -0.00000
      7       5.4024     -0.00000
      8       6.2348     -0.00000
      9       6.8120     -0.00000
     10       8.1100      0.00000
     11       8.2617      0.00000
     12       8.6683      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5458      1.00000
      2      -8.0732      1.00000
      3      -6.0924      1.00000
      4      -3.1067      1.00000
      5       0.0683      1.00000
      6       3.9921     -0.00000
      7       5.4024     -0.00000
      8       6.2348     -0.00000
      9       6.8120     -0.00000
     10       8.1100      0.00000
     11       8.2617      0.00000
     12       8.6683      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5458      1.00000
      2      -8.0732      1.00000
      3      -6.0924      1.00000
      4      -3.1067      1.00000
      5       0.0683      1.00000
      6       3.9921     -0.00000
      7       5.4024     -0.00000
      8       6.2348     -0.00000
      9       6.8120     -0.00000
     10       8.1100      0.00000
     11       8.2617      0.00000
     12       8.6683      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1984      1.00000
      2      -5.7172      1.00000
      3      -3.7443      1.00000
      4      -0.8519      1.00000
      5       0.3600      1.00000
      6       1.8605      1.00000
      7       2.6267      0.54863
      8       3.8382     -0.00000
      9       6.1746     -0.00000
     10       6.6955     -0.00000
     11       8.0836     -0.00000
     12       9.2360      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1984      1.00000
      2      -5.7172      1.00000
      3      -3.7443      1.00000
      4      -0.8519      1.00000
      5       0.3600      1.00000
      6       1.8605      1.00000
      7       2.6267      0.54862
      8       3.8382     -0.00000
      9       6.1746     -0.00000
     10       6.6955     -0.00000
     11       8.0836     -0.00000
     12       9.2347      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1984      1.00000
      2      -5.7172      1.00000
      3      -3.7443      1.00000
      4      -0.8519      1.00000
      5       0.3600      1.00000
      6       1.8605      1.00000
      7       2.6267      0.54863
      8       3.8382     -0.00000
      9       6.1746     -0.00000
     10       6.6955     -0.00000
     11       8.0836     -0.00000
     12       9.2350      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9166      1.00000
      2      -3.8703      1.00000
      3      -2.4923      1.00000
      4      -2.3991      1.00000
      5      -0.7809      1.00000
      6       0.0554      1.00000
      7       2.4764      0.99160
      8       2.9407     -0.02731
      9       5.3201     -0.00000
     10       5.8226     -0.00000
     11       8.6772      0.00000
     12       9.1624      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9166      1.00000
      2      -3.8703      1.00000
      3      -2.4923      1.00000
      4      -2.3991      1.00000
      5      -0.7809      1.00000
      6       0.0554      1.00000
      7       2.4764      0.99160
      8       2.9407     -0.02731
      9       5.3201     -0.00000
     10       5.8226     -0.00000
     11       8.6772      0.00000
     12       9.1646      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9166      1.00000
      2      -3.8703      1.00000
      3      -2.4923      1.00000
      4      -2.3991      1.00000
      5      -0.7809      1.00000
      6       0.0554      1.00000
      7       2.4764      0.99160
      8       2.9407     -0.02731
      9       5.3201     -0.00000
     10       5.8226     -0.00000
     11       8.6772      0.00000
     12       9.1677      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0140      1.00000
      2      -8.5431      1.00000
      3      -6.5622      1.00000
      4      -3.5797      1.00000
      5      -0.3853      1.00000
      6       3.6904     -0.00000
      7       5.6861     -0.00000
      8       7.5662     -0.00000
      9       7.6228     -0.00000
     10       8.6086      0.00000
     11       8.6601      0.00000
     12       9.5584      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0140      1.00000
      2      -8.5431      1.00000
      3      -6.5622      1.00000
      4      -3.5797      1.00000
      5      -0.3853      1.00000
      6       3.6904     -0.00000
      7       5.6861     -0.00000
      8       7.5662     -0.00000
      9       7.6228     -0.00000
     10       8.6086      0.00000
     11       8.6601      0.00000
     12       9.5584      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0140      1.00000
      2      -8.5431      1.00000
      3      -6.5622      1.00000
      4      -3.5797      1.00000
      5      -0.3853      1.00000
      6       3.6904     -0.00000
      7       5.6861     -0.00000
      8       7.5662     -0.00000
      9       7.6228     -0.00000
     10       8.6086      0.00000
     11       8.6601      0.00000
     12       9.5584      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1404      1.00000
      2      -6.6607      1.00000
      3      -4.6818      1.00000
      4      -1.7009      1.00000
      5       1.3644      1.00000
      6       3.1547     -0.00082
      7       4.5660     -0.00000
      8       5.4172     -0.00000
      9       6.3394     -0.00000
     10       6.6635     -0.00000
     11       7.4224     -0.00000
     12       8.0227     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1404      1.00000
      2      -6.6607      1.00000
      3      -4.6818      1.00000
      4      -1.7009      1.00000
      5       1.3644      1.00000
      6       3.1547     -0.00082
      7       4.5660     -0.00000
      8       5.4172     -0.00000
      9       6.3394     -0.00000
     10       6.6635     -0.00000
     11       7.4224     -0.00000
     12       8.0227     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1404      1.00000
      2      -6.6607      1.00000
      3      -4.6818      1.00000
      4      -1.7009      1.00000
      5       1.3644      1.00000
      6       3.1547     -0.00082
      7       4.5660     -0.00000
      8       5.4172     -0.00000
      9       6.3394     -0.00000
     10       6.6635     -0.00000
     11       7.4224     -0.00000
     12       8.0227     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1404      1.00000
      2      -6.6607      1.00000
      3      -4.6818      1.00000
      4      -1.7009      1.00000
      5       1.3644      1.00000
      6       3.1547     -0.00082
      7       4.5660     -0.00000
      8       5.4172     -0.00000
      9       6.3394     -0.00000
     10       6.6635     -0.00000
     11       7.4224     -0.00000
     12       8.0227     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1404      1.00000
      2      -6.6607      1.00000
      3      -4.6818      1.00000
      4      -1.7009      1.00000
      5       1.3644      1.00000
      6       3.1547     -0.00082
      7       4.5660     -0.00000
      8       5.4172     -0.00000
      9       6.3394     -0.00000
     10       6.6635     -0.00000
     11       7.4224     -0.00000
     12       8.0227     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1404      1.00000
      2      -6.6607      1.00000
      3      -4.6818      1.00000
      4      -1.7009      1.00000
      5       1.3644      1.00000
      6       3.1547     -0.00082
      7       4.5660     -0.00000
      8       5.4172     -0.00000
      9       6.3394     -0.00000
     10       6.6635     -0.00000
     11       7.4224     -0.00000
     12       8.0227     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3162      1.00000
      2      -3.8305      1.00000
      3      -1.9102      1.00000
      4      -1.5670      1.00000
      5      -0.1360      1.00000
      6       1.2922      1.00000
      7       2.1109      1.00062
      8       4.1795     -0.00000
      9       4.7777     -0.00000
     10       5.8352     -0.00000
     11       7.0885     -0.00000
     12       7.8125     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3162      1.00000
      2      -3.8305      1.00000
      3      -1.9102      1.00000
      4      -1.5670      1.00000
      5      -0.1360      1.00000
      6       1.2922      1.00000
      7       2.1109      1.00062
      8       4.1795     -0.00000
      9       4.7777     -0.00000
     10       5.8352     -0.00000
     11       7.0885     -0.00000
     12       7.8125     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3162      1.00000
      2      -3.8305      1.00000
      3      -1.9102      1.00000
      4      -1.5670      1.00000
      5      -0.1360      1.00000
      6       1.2922      1.00000
      7       2.1109      1.00062
      8       4.1795     -0.00000
      9       4.7777     -0.00000
     10       5.8352     -0.00000
     11       7.0885     -0.00000
     12       7.8125     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3162      1.00000
      2      -3.8305      1.00000
      3      -1.9102      1.00000
      4      -1.5670      1.00000
      5      -0.1360      1.00000
      6       1.2922      1.00000
      7       2.1109      1.00062
      8       4.1795     -0.00000
      9       4.7777     -0.00000
     10       5.8352     -0.00000
     11       7.0885     -0.00000
     12       7.8125     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3162      1.00000
      2      -3.8305      1.00000
      3      -1.9102      1.00000
      4      -1.5670      1.00000
      5      -0.1360      1.00000
      6       1.2922      1.00000
      7       2.1109      1.00062
      8       4.1795     -0.00000
      9       4.7777     -0.00000
     10       5.8352     -0.00000
     11       7.0885     -0.00000
     12       7.8125     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3162      1.00000
      2      -3.8305      1.00000
      3      -1.9102      1.00000
      4      -1.5670      1.00000
      5      -0.1360      1.00000
      6       1.2922      1.00000
      7       2.1109      1.00062
      8       4.1795     -0.00000
      9       4.7777     -0.00000
     10       5.8352     -0.00000
     11       7.0885     -0.00000
     12       7.8125     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7934      1.00000
      2      -4.3004      1.00000
      3      -2.3440      1.00000
      4       0.4347      1.00000
      5       1.5120      1.00000
      6       1.8293      1.00000
      7       3.0896     -0.00320
      8       3.3542     -0.00000
      9       4.0948     -0.00000
     10       4.8221     -0.00000
     11       5.6563     -0.00000
     12       7.4712     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7934      1.00000
      2      -4.3004      1.00000
      3      -2.3440      1.00000
      4       0.4347      1.00000
      5       1.5120      1.00000
      6       1.8293      1.00000
      7       3.0896     -0.00320
      8       3.3542     -0.00000
      9       4.0948     -0.00000
     10       4.8221     -0.00000
     11       5.6563     -0.00000
     12       7.4712     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7934      1.00000
      2      -4.3004      1.00000
      3      -2.3440      1.00000
      4       0.4347      1.00000
      5       1.5120      1.00000
      6       1.8293      1.00000
      7       3.0896     -0.00320
      8       3.3542     -0.00000
      9       4.0948     -0.00000
     10       4.8221     -0.00000
     11       5.6563     -0.00000
     12       7.4712     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5365      1.00000
      2      -2.4783      1.00000
      3      -1.0786      1.00000
      4      -1.0261      1.00000
      5       0.5300      1.00000
      6       1.1355      1.00000
      7       1.4019      1.00000
      8       2.4604      1.00946
      9       4.2390     -0.00000
     10       4.3515     -0.00000
     11       5.0822     -0.00000
     12       6.6817     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5365      1.00000
      2      -2.4783      1.00000
      3      -1.0786      1.00000
      4      -1.0261      1.00000
      5       0.5300      1.00000
      6       1.1355      1.00000
      7       1.4019      1.00000
      8       2.4604      1.00946
      9       4.2390     -0.00000
     10       4.3515     -0.00000
     11       5.0822     -0.00000
     12       6.6817     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5365      1.00000
      2      -2.4783      1.00000
      3      -1.0786      1.00000
      4      -1.0261      1.00000
      5       0.5300      1.00000
      6       1.1355      1.00000
      7       1.4019      1.00000
      8       2.4604      1.00946
      9       4.2390     -0.00000
     10       4.3515     -0.00000
     11       5.0822     -0.00000
     12       6.6817     -0.00000
 Fermi energy:         2.6371353431

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4163      1.00000
      2      -9.9501      1.00000
      3      -7.9690      1.00000
      4      -5.0023      1.00000
      5      -1.7640      1.00000
      6       2.4788      0.98919
      7       4.5501     -0.00000
      8       6.5757     -0.00000
      9       6.7512     -0.00000
     10      10.7510      0.00000
     11      11.0163      0.00000
     12      15.5152      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9490      1.00000
      2      -9.4815      1.00000
      3      -7.5005      1.00000
      4      -4.5279      1.00000
      5      -1.3041      1.00000
      6       2.8960     -0.03486
      7       4.9388     -0.00000
      8       6.9527     -0.00000
      9       7.1188     -0.00000
     10      10.6233      0.00000
     11      11.1554      0.00000
     12      11.3686      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9490      1.00000
      2      -9.4815      1.00000
      3      -7.5005      1.00000
      4      -4.5279      1.00000
      5      -1.3041      1.00000
      6       2.8960     -0.03486
      7       4.9388     -0.00000
      8       6.9527     -0.00000
      9       7.1188     -0.00000
     10      10.6233      0.00000
     11      11.1554      0.00000
     12      11.3686      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9490      1.00000
      2      -9.4815      1.00000
      3      -7.5005      1.00000
      4      -4.5279      1.00000
      5      -1.3041      1.00000
      6       2.8960     -0.03486
      7       4.9388     -0.00000
      8       6.9527     -0.00000
      9       7.1188     -0.00000
     10      10.6233      0.00000
     11      11.1554      0.00000
     12      11.3686      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5458      1.00000
      2      -8.0733      1.00000
      3      -6.0924      1.00000
      4      -3.1067      1.00000
      5       0.0683      1.00000
      6       3.9920     -0.00000
      7       5.4024     -0.00000
      8       6.2348     -0.00000
      9       6.8120     -0.00000
     10       8.1100      0.00000
     11       8.2617      0.00000
     12       8.6683      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5458      1.00000
      2      -8.0733      1.00000
      3      -6.0924      1.00000
      4      -3.1067      1.00000
      5       0.0683      1.00000
      6       3.9921     -0.00000
      7       5.4024     -0.00000
      8       6.2348     -0.00000
      9       6.8120     -0.00000
     10       8.1100      0.00000
     11       8.2617      0.00000
     12       8.6683      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5458      1.00000
      2      -8.0733      1.00000
      3      -6.0924      1.00000
      4      -3.1067      1.00000
      5       0.0683      1.00000
      6       3.9920     -0.00000
      7       5.4024     -0.00000
      8       6.2348     -0.00000
      9       6.8120     -0.00000
     10       8.1100      0.00000
     11       8.2617      0.00000
     12       8.6683      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1984      1.00000
      2      -5.7172      1.00000
      3      -3.7443      1.00000
      4      -0.8519      1.00000
      5       0.3600      1.00000
      6       1.8605      1.00000
      7       2.6266      0.54868
      8       3.8382     -0.00000
      9       6.1746     -0.00000
     10       6.6955     -0.00000
     11       8.0836     -0.00000
     12       9.2339      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1984      1.00000
      2      -5.7172      1.00000
      3      -3.7443      1.00000
      4      -0.8519      1.00000
      5       0.3600      1.00000
      6       1.8605      1.00000
      7       2.6266      0.54868
      8       3.8382     -0.00000
      9       6.1746     -0.00000
     10       6.6955     -0.00000
     11       8.0836     -0.00000
     12       9.2348      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1984      1.00000
      2      -5.7172      1.00000
      3      -3.7443      1.00000
      4      -0.8519      1.00000
      5       0.3600      1.00000
      6       1.8605      1.00000
      7       2.6266      0.54868
      8       3.8382     -0.00000
      9       6.1746     -0.00000
     10       6.6955     -0.00000
     11       8.0836     -0.00000
     12       9.2339      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9166      1.00000
      2      -3.8703      1.00000
      3      -2.4923      1.00000
      4      -2.3991      1.00000
      5      -0.7809      1.00000
      6       0.0554      1.00000
      7       2.4764      0.99161
      8       2.9407     -0.02731
      9       5.3200     -0.00000
     10       5.8226     -0.00000
     11       8.6772      0.00000
     12       9.1653      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9166      1.00000
      2      -3.8703      1.00000
      3      -2.4923      1.00000
      4      -2.3991      1.00000
      5      -0.7809      1.00000
      6       0.0554      1.00000
      7       2.4764      0.99161
      8       2.9407     -0.02731
      9       5.3200     -0.00000
     10       5.8226     -0.00000
     11       8.6772      0.00000
     12       9.1647      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9166      1.00000
      2      -3.8703      1.00000
      3      -2.4923      1.00000
      4      -2.3991      1.00000
      5      -0.7809      1.00000
      6       0.0554      1.00000
      7       2.4764      0.99161
      8       2.9407     -0.02731
      9       5.3200     -0.00000
     10       5.8226     -0.00000
     11       8.6772      0.00000
     12       9.1645      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0140      1.00000
      2      -8.5431      1.00000
      3      -6.5622      1.00000
      4      -3.5797      1.00000
      5      -0.3853      1.00000
      6       3.6904     -0.00000
      7       5.6861     -0.00000
      8       7.5662     -0.00000
      9       7.6228     -0.00000
     10       8.6086      0.00000
     11       8.6601      0.00000
     12       9.5584      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0140      1.00000
      2      -8.5431      1.00000
      3      -6.5622      1.00000
      4      -3.5797      1.00000
      5      -0.3853      1.00000
      6       3.6904     -0.00000
      7       5.6861     -0.00000
      8       7.5662     -0.00000
      9       7.6228     -0.00000
     10       8.6086      0.00000
     11       8.6601      0.00000
     12       9.5584      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0140      1.00000
      2      -8.5431      1.00000
      3      -6.5622      1.00000
      4      -3.5797      1.00000
      5      -0.3853      1.00000
      6       3.6904     -0.00000
      7       5.6861     -0.00000
      8       7.5662     -0.00000
      9       7.6228     -0.00000
     10       8.6086      0.00000
     11       8.6601      0.00000
     12       9.5584      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1404      1.00000
      2      -6.6607      1.00000
      3      -4.6818      1.00000
      4      -1.7009      1.00000
      5       1.3644      1.00000
      6       3.1547     -0.00082
      7       4.5660     -0.00000
      8       5.4172     -0.00000
      9       6.3394     -0.00000
     10       6.6635     -0.00000
     11       7.4224     -0.00000
     12       8.0227     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1404      1.00000
      2      -6.6607      1.00000
      3      -4.6818      1.00000
      4      -1.7009      1.00000
      5       1.3644      1.00000
      6       3.1547     -0.00082
      7       4.5660     -0.00000
      8       5.4172     -0.00000
      9       6.3394     -0.00000
     10       6.6635     -0.00000
     11       7.4224     -0.00000
     12       8.0227     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1404      1.00000
      2      -6.6607      1.00000
      3      -4.6818      1.00000
      4      -1.7009      1.00000
      5       1.3644      1.00000
      6       3.1547     -0.00082
      7       4.5660     -0.00000
      8       5.4172     -0.00000
      9       6.3394     -0.00000
     10       6.6635     -0.00000
     11       7.4224     -0.00000
     12       8.0227     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1404      1.00000
      2      -6.6607      1.00000
      3      -4.6818      1.00000
      4      -1.7009      1.00000
      5       1.3644      1.00000
      6       3.1547     -0.00082
      7       4.5660     -0.00000
      8       5.4172     -0.00000
      9       6.3394     -0.00000
     10       6.6635     -0.00000
     11       7.4224     -0.00000
     12       8.0227     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1404      1.00000
      2      -6.6607      1.00000
      3      -4.6818      1.00000
      4      -1.7009      1.00000
      5       1.3644      1.00000
      6       3.1547     -0.00082
      7       4.5660     -0.00000
      8       5.4172     -0.00000
      9       6.3394     -0.00000
     10       6.6635     -0.00000
     11       7.4224     -0.00000
     12       8.0227     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1404      1.00000
      2      -6.6607      1.00000
      3      -4.6818      1.00000
      4      -1.7009      1.00000
      5       1.3644      1.00000
      6       3.1547     -0.00082
      7       4.5660     -0.00000
      8       5.4172     -0.00000
      9       6.3394     -0.00000
     10       6.6635     -0.00000
     11       7.4224     -0.00000
     12       8.0227     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3162      1.00000
      2      -3.8305      1.00000
      3      -1.9102      1.00000
      4      -1.5670      1.00000
      5      -0.1360      1.00000
      6       1.2922      1.00000
      7       2.1109      1.00062
      8       4.1795     -0.00000
      9       4.7777     -0.00000
     10       5.8352     -0.00000
     11       7.0885     -0.00000
     12       7.8125     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3162      1.00000
      2      -3.8305      1.00000
      3      -1.9102      1.00000
      4      -1.5670      1.00000
      5      -0.1360      1.00000
      6       1.2922      1.00000
      7       2.1108      1.00062
      8       4.1795     -0.00000
      9       4.7777     -0.00000
     10       5.8351     -0.00000
     11       7.0885     -0.00000
     12       7.8125     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3162      1.00000
      2      -3.8305      1.00000
      3      -1.9102      1.00000
      4      -1.5670      1.00000
      5      -0.1360      1.00000
      6       1.2922      1.00000
      7       2.1109      1.00062
      8       4.1795     -0.00000
      9       4.7777     -0.00000
     10       5.8351     -0.00000
     11       7.0885     -0.00000
     12       7.8125     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3162      1.00000
      2      -3.8305      1.00000
      3      -1.9102      1.00000
      4      -1.5670      1.00000
      5      -0.1360      1.00000
      6       1.2922      1.00000
      7       2.1109      1.00062
      8       4.1795     -0.00000
      9       4.7777     -0.00000
     10       5.8351     -0.00000
     11       7.0885     -0.00000
     12       7.8125     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3162      1.00000
      2      -3.8305      1.00000
      3      -1.9102      1.00000
      4      -1.5670      1.00000
      5      -0.1360      1.00000
      6       1.2922      1.00000
      7       2.1109      1.00062
      8       4.1795     -0.00000
      9       4.7777     -0.00000
     10       5.8352     -0.00000
     11       7.0885     -0.00000
     12       7.8125     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3162      1.00000
      2      -3.8305      1.00000
      3      -1.9102      1.00000
      4      -1.5670      1.00000
      5      -0.1360      1.00000
      6       1.2922      1.00000
      7       2.1108      1.00062
      8       4.1795     -0.00000
      9       4.7777     -0.00000
     10       5.8351     -0.00000
     11       7.0885     -0.00000
     12       7.8125     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7934      1.00000
      2      -4.3004      1.00000
      3      -2.3440      1.00000
      4       0.4347      1.00000
      5       1.5120      1.00000
      6       1.8293      1.00000
      7       3.0896     -0.00320
      8       3.3542     -0.00000
      9       4.0948     -0.00000
     10       4.8221     -0.00000
     11       5.6563     -0.00000
     12       7.4712     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7934      1.00000
      2      -4.3004      1.00000
      3      -2.3440      1.00000
      4       0.4347      1.00000
      5       1.5120      1.00000
      6       1.8293      1.00000
      7       3.0896     -0.00320
      8       3.3542     -0.00000
      9       4.0948     -0.00000
     10       4.8221     -0.00000
     11       5.6563     -0.00000
     12       7.4712     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7934      1.00000
      2      -4.3004      1.00000
      3      -2.3440      1.00000
      4       0.4347      1.00000
      5       1.5120      1.00000
      6       1.8293      1.00000
      7       3.0896     -0.00320
      8       3.3542     -0.00000
      9       4.0948     -0.00000
     10       4.8221     -0.00000
     11       5.6563     -0.00000
     12       7.4712     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5365      1.00000
      2      -2.4783      1.00000
      3      -1.0786      1.00000
      4      -1.0261      1.00000
      5       0.5300      1.00000
      6       1.1355      1.00000
      7       1.4019      1.00000
      8       2.4604      1.00946
      9       4.2390     -0.00000
     10       4.3515     -0.00000
     11       5.0822     -0.00000
     12       6.6817     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5365      1.00000
      2      -2.4783      1.00000
      3      -1.0786      1.00000
      4      -1.0261      1.00000
      5       0.5300      1.00000
      6       1.1355      1.00000
      7       1.4019      1.00000
      8       2.4604      1.00947
      9       4.2390     -0.00000
     10       4.3515     -0.00000
     11       5.0822     -0.00000
     12       6.6817     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5365      1.00000
      2      -2.4783      1.00000
      3      -1.0786      1.00000
      4      -1.0261      1.00000
      5       0.5300      1.00000
      6       1.1355      1.00000
      7       1.4019      1.00000
      8       2.4604      1.00946
      9       4.2390     -0.00000
     10       4.3515     -0.00000
     11       5.0822     -0.00000
     12       6.6817     -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
118.013 -63.021  -0.000  -0.422  -0.000   0.000   0.029  -0.000
-63.021  33.655   0.000   0.215   0.000  -0.000  -0.014   0.000
 -0.000   0.000   2.114  -0.000  -0.000  -0.328   0.000   0.000
 -0.422   0.215  -0.000   1.646   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     30.0356: real time     30.1442
    FORNL :  cpu time      0.1780: real time      0.1792
    FORCOR:  cpu time      1.1983: real time      1.2011
    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
 -----------------------------------------------------------------------------------------------
   -.350E-06 -.570E-06 0.158E+03   0.419E-13 0.243E-13 -.158E+03   0.275E-06 0.534E-06 -.879E+00
   -.567E-06 -.738E-06 0.552E+02   -.165E-12 -.982E-13 -.544E+02   0.645E-06 0.847E-06 -.781E+00
   -.592E-06 -.104E-05 -.553E+02   0.175E-12 0.101E-12 0.545E+02   0.516E-06 0.909E-06 0.806E+00
   -.133E-06 0.743E-06 -.158E+03   -.485E-13 -.282E-13 0.158E+03   0.217E-06 -.835E-06 0.868E+00
 -----------------------------------------------------------------------------------------------
   -.280E-05 -.231E-05 -.393E-02   0.416E-14 -.674E-15 0.284E-13   0.165E-05 0.145E-05 0.132E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.007110
      1.42873      0.82488      2.33311        -0.000001     -0.000000     -0.007906
      2.85746      1.64976      4.56372         0.000001      0.000000      0.015141
      0.00000      0.00000      6.90073        -0.000000     -0.000000     -0.000125
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.010222


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98153421 eV

  energy  without entropy=      -10.98212826  energy(sigma->0) =      -10.98173222
 
 d Force = 0.9223293E-03[-0.169E-03, 0.201E-02]  d Energy = 0.1043461E-02-0.121E-03
 d Force =-0.5912811E+01[-0.593E+01,-0.589E+01]  d Ewald  =-0.5912817E+01 0.586E-05


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


    POTLOK:  cpu time      1.1977: real time      1.2003


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.111E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.3771
 eigenvalue spectrum of G is 10.3771


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


    WAVPRE:  cpu time      0.0035: real time      0.1071
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0183: real time      0.0183
    POTLOK:  cpu time      1.2009: real time      1.2035
    EDDIAG:  cpu time     41.0443: real time     41.1955
    CHARGE:  cpu time      0.0744: real time      0.0748
 writing wavefunctions
     LOOP+:  cpu time    750.5595: real time    753.5402


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


    POTLOK:  cpu time      0.4075: real time      0.4088
    SETDIJ:  cpu time      0.7897: real time      0.7912
    TRIAL :  cpu time     41.0893: real time     41.2440
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     42.3638: real time     42.5241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1815025E-05  (-0.2014033E-04)
 number of electron      12.0000000 magnetization      -0.0000047
 augmentation part       -0.0008930 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       298.49412975
  -Hartree energ DENC   =      -530.56218528
  -exchange      EXHF   =        26.71830547
  -V(xc)+E(xc)   XCENC  =       -66.83134985
  PAW double counting   =     82132.88028996   -82052.12685971
  entropy T*S    EENTRO =         0.00060148
  eigenvalues    EBANDS =       -34.46388871
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98152787 eV

  energy without entropy =      -10.98212934  energy(sigma->0) =      -10.98172836
  exchange ACFDT corr.  =        -0.00139373  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4076: real time      0.4088
    SETDIJ:  cpu time      0.7892: real time      0.7906
    TRIAL :  cpu time     40.9401: real time     41.0951
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     42.2128: real time     42.3708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1316536E-04  (-0.8371550E-05)
 number of electron      12.0000000 magnetization      -0.0000047
 augmentation part       -0.0008936 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       298.49412975
  -Hartree energ DENC   =      -530.62271966
  -exchange      EXHF   =        26.71867088
  -V(xc)+E(xc)   XCENC  =       -66.83121805
  PAW double counting   =     82135.47975661   -82054.72633451
  entropy T*S    EENTRO =         0.00060545
  eigenvalues    EBANDS =       -34.40386068
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98154103 eV

  energy without entropy =      -10.98214648  energy(sigma->0) =      -10.98174285
  exchange ACFDT corr.  =        -0.00139131  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4076: real time      0.4088
    SETDIJ:  cpu time      0.7904: real time      0.7918
    TRIAL :  cpu time     41.1581: real time     41.3100
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.9527: real time     41.1041
    CHARGE:  cpu time      0.0743: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     83.3846: real time     83.6909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5115767E-05  (-0.5078078E-05)
 number of electron      12.0000000 magnetization      -0.0000046
 augmentation part       -0.0008930 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       298.49412975
  -Hartree energ DENC   =      -530.67055612
  -exchange      EXHF   =        26.71907503
  -V(xc)+E(xc)   XCENC  =       -66.83110208
  PAW double counting   =     82139.87950444   -82059.12608983
  entropy T*S    EENTRO =         0.00060736
  eigenvalues    EBANDS =       -34.35645391
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98154615 eV

  energy without entropy =      -10.98215350  energy(sigma->0) =      -10.98174860
  exchange ACFDT corr.  =        -0.00138892  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9074


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.2922       2 -70.2861       3 -70.2898       4 -70.3021
 
 
 
 E-fermi :   2.6368     XC(G=0):  -4.7477     alpha+bet : -8.1680

 Fermi energy:         2.6367883315

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4146      1.00000
      2      -9.9514      1.00000
      3      -7.9680      1.00000
      4      -5.0017      1.00000
      5      -1.7634      1.00000
      6       2.4793      0.98781
      7       4.5491     -0.00000
      8       6.5750     -0.00000
      9       6.7501     -0.00000
     10      10.7501      0.00000
     11      11.0159      0.00000
     12      15.4770      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9474      1.00000
      2      -9.4828      1.00000
      3      -7.4995      1.00000
      4      -4.5274      1.00000
      5      -1.3036      1.00000
      6       2.8964     -0.03478
      7       4.9377     -0.00000
      8       6.9520     -0.00000
      9       7.1177     -0.00000
     10      10.6243      0.00000
     11      11.1548      0.00000
     12      11.3684      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9474      1.00000
      2      -9.4828      1.00000
      3      -7.4995      1.00000
      4      -4.5274      1.00000
      5      -1.3036      1.00000
      6       2.8964     -0.03478
      7       4.9377     -0.00000
      8       6.9520     -0.00000
      9       7.1177     -0.00000
     10      10.6243      0.00000
     11      11.1548      0.00000
     12      11.3684      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9474      1.00000
      2      -9.4828      1.00000
      3      -7.4995      1.00000
      4      -4.5274      1.00000
      5      -1.3036      1.00000
      6       2.8964     -0.03478
      7       4.9377     -0.00000
      8       6.9520     -0.00000
      9       7.1177     -0.00000
     10      10.6243      0.00000
     11      11.1548      0.00000
     12      11.3684      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5441      1.00000
      2      -8.0746      1.00000
      3      -6.0913      1.00000
      4      -3.1061      1.00000
      5       0.0688      1.00000
      6       3.9926     -0.00000
      7       5.4033     -0.00000
      8       6.2341     -0.00000
      9       6.8108     -0.00000
     10       8.1091      0.00000
     11       8.2616      0.00000
     12       8.6687      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5441      1.00000
      2      -8.0746      1.00000
      3      -6.0913      1.00000
      4      -3.1061      1.00000
      5       0.0688      1.00000
      6       3.9926     -0.00000
      7       5.4033     -0.00000
      8       6.2341     -0.00000
      9       6.8108     -0.00000
     10       8.1091      0.00000
     11       8.2616      0.00000
     12       8.6687      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5441      1.00000
      2      -8.0746      1.00000
      3      -6.0913      1.00000
      4      -3.1061      1.00000
      5       0.0688      1.00000
      6       3.9926     -0.00000
      7       5.4033     -0.00000
      8       6.2341     -0.00000
      9       6.8108     -0.00000
     10       8.1091      0.00000
     11       8.2616      0.00000
     12       8.6687      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1967      1.00000
      2      -5.7186      1.00000
      3      -3.7433      1.00000
      4      -0.8512      1.00000
      5       0.3614      1.00000
      6       1.8595      1.00000
      7       2.6268      0.54769
      8       3.8393     -0.00000
      9       6.1750     -0.00000
     10       6.6960     -0.00000
     11       8.0827     -0.00000
     12       9.2360      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1967      1.00000
      2      -5.7186      1.00000
      3      -3.7433      1.00000
      4      -0.8512      1.00000
      5       0.3614      1.00000
      6       1.8595      1.00000
      7       2.6268      0.54769
      8       3.8393     -0.00000
      9       6.1750     -0.00000
     10       6.6960     -0.00000
     11       8.0827     -0.00000
     12       9.2348      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1967      1.00000
      2      -5.7186      1.00000
      3      -3.7433      1.00000
      4      -0.8512      1.00000
      5       0.3614      1.00000
      6       1.8595      1.00000
      7       2.6268      0.54769
      8       3.8393     -0.00000
      9       6.1750     -0.00000
     10       6.6960     -0.00000
     11       8.0827     -0.00000
     12       9.2351      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9152      1.00000
      2      -3.8682      1.00000
      3      -2.4936      1.00000
      4      -2.4005      1.00000
      5      -0.7801      1.00000
      6       0.0564      1.00000
      7       2.4765      0.99144
      8       2.9416     -0.02699
      9       5.3205     -0.00000
     10       5.8232     -0.00000
     11       8.6776      0.00000
     12       9.1628      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9152      1.00000
      2      -3.8682      1.00000
      3      -2.4936      1.00000
      4      -2.4005      1.00000
      5      -0.7801      1.00000
      6       0.0564      1.00000
      7       2.4765      0.99144
      8       2.9416     -0.02699
      9       5.3205     -0.00000
     10       5.8232     -0.00000
     11       8.6776      0.00000
     12       9.1649      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9152      1.00000
      2      -3.8682      1.00000
      3      -2.4936      1.00000
      4      -2.4005      1.00000
      5      -0.7801      1.00000
      6       0.0564      1.00000
      7       2.4765      0.99144
      8       2.9416     -0.02699
      9       5.3205     -0.00000
     10       5.8232     -0.00000
     11       8.6776      0.00000
     12       9.1679      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0123      1.00000
      2      -8.5445      1.00000
      3      -6.5612      1.00000
      4      -3.5791      1.00000
      5      -0.3847      1.00000
      6       3.6908     -0.00000
      7       5.6851     -0.00000
      8       7.5661     -0.00000
      9       7.6219     -0.00000
     10       8.6099      0.00000
     11       8.6616      0.00000
     12       9.5572      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0123      1.00000
      2      -8.5445      1.00000
      3      -6.5612      1.00000
      4      -3.5791      1.00000
      5      -0.3847      1.00000
      6       3.6908     -0.00000
      7       5.6851     -0.00000
      8       7.5661     -0.00000
      9       7.6219     -0.00000
     10       8.6099      0.00000
     11       8.6616      0.00000
     12       9.5572      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0123      1.00000
      2      -8.5445      1.00000
      3      -6.5612      1.00000
      4      -3.5791      1.00000
      5      -0.3847      1.00000
      6       3.6908     -0.00000
      7       5.6851     -0.00000
      8       7.5661     -0.00000
      9       7.6219     -0.00000
     10       8.6099      0.00000
     11       8.6616      0.00000
     12       9.5573      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1387      1.00000
      2      -6.6621      1.00000
      3      -4.6808      1.00000
      4      -1.7003      1.00000
      5       1.3650      1.00000
      6       3.1563     -0.00080
      7       4.5647     -0.00000
      8       5.4178     -0.00000
      9       6.3403     -0.00000
     10       6.6644     -0.00000
     11       7.4217     -0.00000
     12       8.0218     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1387      1.00000
      2      -6.6621      1.00000
      3      -4.6808      1.00000
      4      -1.7003      1.00000
      5       1.3650      1.00000
      6       3.1563     -0.00080
      7       4.5647     -0.00000
      8       5.4178     -0.00000
      9       6.3403     -0.00000
     10       6.6644     -0.00000
     11       7.4217     -0.00000
     12       8.0218     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1387      1.00000
      2      -6.6621      1.00000
      3      -4.6808      1.00000
      4      -1.7003      1.00000
      5       1.3650      1.00000
      6       3.1563     -0.00080
      7       4.5647     -0.00000
      8       5.4178     -0.00000
      9       6.3403     -0.00000
     10       6.6644     -0.00000
     11       7.4217     -0.00000
     12       8.0218     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1387      1.00000
      2      -6.6621      1.00000
      3      -4.6808      1.00000
      4      -1.7003      1.00000
      5       1.3650      1.00000
      6       3.1563     -0.00080
      7       4.5647     -0.00000
      8       5.4178     -0.00000
      9       6.3403     -0.00000
     10       6.6644     -0.00000
     11       7.4217     -0.00000
     12       8.0218     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1387      1.00000
      2      -6.6621      1.00000
      3      -4.6808      1.00000
      4      -1.7003      1.00000
      5       1.3650      1.00000
      6       3.1563     -0.00080
      7       4.5647     -0.00000
      8       5.4178     -0.00000
      9       6.3403     -0.00000
     10       6.6644     -0.00000
     11       7.4217     -0.00000
     12       8.0218     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1387      1.00000
      2      -6.6621      1.00000
      3      -4.6808      1.00000
      4      -1.7003      1.00000
      5       1.3650      1.00000
      6       3.1563     -0.00080
      7       4.5647     -0.00000
      8       5.4178     -0.00000
      9       6.3403     -0.00000
     10       6.6644     -0.00000
     11       7.4217     -0.00000
     12       8.0218     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3144      1.00000
      2      -3.8319      1.00000
      3      -1.9092      1.00000
      4      -1.5653      1.00000
      5      -0.1372      1.00000
      6       1.2926      1.00000
      7       2.1117      1.00063
      8       4.1802     -0.00000
      9       4.7784     -0.00000
     10       5.8364     -0.00000
     11       7.0876     -0.00000
     12       7.8125     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3144      1.00000
      2      -3.8319      1.00000
      3      -1.9092      1.00000
      4      -1.5653      1.00000
      5      -0.1372      1.00000
      6       1.2926      1.00000
      7       2.1117      1.00063
      8       4.1802     -0.00000
      9       4.7784     -0.00000
     10       5.8364     -0.00000
     11       7.0876     -0.00000
     12       7.8125     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3144      1.00000
      2      -3.8319      1.00000
      3      -1.9092      1.00000
      4      -1.5653      1.00000
      5      -0.1372      1.00000
      6       1.2926      1.00000
      7       2.1117      1.00063
      8       4.1802     -0.00000
      9       4.7784     -0.00000
     10       5.8364     -0.00000
     11       7.0876     -0.00000
     12       7.8125     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3144      1.00000
      2      -3.8319      1.00000
      3      -1.9092      1.00000
      4      -1.5653      1.00000
      5      -0.1372      1.00000
      6       1.2926      1.00000
      7       2.1117      1.00063
      8       4.1802     -0.00000
      9       4.7784     -0.00000
     10       5.8364     -0.00000
     11       7.0876     -0.00000
     12       7.8125     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3144      1.00000
      2      -3.8319      1.00000
      3      -1.9092      1.00000
      4      -1.5653      1.00000
      5      -0.1372      1.00000
      6       1.2926      1.00000
      7       2.1117      1.00063
      8       4.1802     -0.00000
      9       4.7784     -0.00000
     10       5.8364     -0.00000
     11       7.0876     -0.00000
     12       7.8125     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3144      1.00000
      2      -3.8319      1.00000
      3      -1.9092      1.00000
      4      -1.5653      1.00000
      5      -0.1372      1.00000
      6       1.2926      1.00000
      7       2.1117      1.00063
      8       4.1802     -0.00000
      9       4.7784     -0.00000
     10       5.8364     -0.00000
     11       7.0876     -0.00000
     12       7.8125     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7916      1.00000
      2      -4.3018      1.00000
      3      -2.3430      1.00000
      4       0.4354      1.00000
      5       1.5134      1.00000
      6       1.8309      1.00000
      7       3.0884     -0.00326
      8       3.3530     -0.00000
      9       4.0951     -0.00000
     10       4.8229     -0.00000
     11       5.6574     -0.00000
     12       7.4714     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7916      1.00000
      2      -4.3018      1.00000
      3      -2.3430      1.00000
      4       0.4354      1.00000
      5       1.5134      1.00000
      6       1.8309      1.00000
      7       3.0884     -0.00326
      8       3.3530     -0.00000
      9       4.0951     -0.00000
     10       4.8229     -0.00000
     11       5.6574     -0.00000
     12       7.4714     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7916      1.00000
      2      -4.3018      1.00000
      3      -2.3430      1.00000
      4       0.4354      1.00000
      5       1.5134      1.00000
      6       1.8309      1.00000
      7       3.0884     -0.00326
      8       3.3530     -0.00000
      9       4.0951     -0.00000
     10       4.8229     -0.00000
     11       5.6574     -0.00000
     12       7.4714     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5350      1.00000
      2      -2.4763      1.00000
      3      -1.0800      1.00000
      4      -1.0275      1.00000
      5       0.5308      1.00000
      6       1.1373      1.00000
      7       1.4028      1.00000
      8       2.4592      1.01047
      9       4.2396     -0.00000
     10       4.3515     -0.00000
     11       5.0833     -0.00000
     12       6.6822     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5350      1.00000
      2      -2.4763      1.00000
      3      -1.0800      1.00000
      4      -1.0275      1.00000
      5       0.5308      1.00000
      6       1.1373      1.00000
      7       1.4028      1.00000
      8       2.4592      1.01047
      9       4.2396     -0.00000
     10       4.3515     -0.00000
     11       5.0833     -0.00000
     12       6.6822     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5350      1.00000
      2      -2.4763      1.00000
      3      -1.0800      1.00000
      4      -1.0275      1.00000
      5       0.5308      1.00000
      6       1.1373      1.00000
      7       1.4028      1.00000
      8       2.4592      1.01047
      9       4.2396     -0.00000
     10       4.3515     -0.00000
     11       5.0833     -0.00000
     12       6.6822     -0.00000
 Fermi energy:         2.6367883315

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4146      1.00000
      2      -9.9515      1.00000
      3      -7.9680      1.00000
      4      -5.0017      1.00000
      5      -1.7634      1.00000
      6       2.4793      0.98781
      7       4.5491     -0.00000
      8       6.5750     -0.00000
      9       6.7501     -0.00000
     10      10.7501      0.00000
     11      11.0159      0.00000
     12      15.5166      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9474      1.00000
      2      -9.4829      1.00000
      3      -7.4995      1.00000
      4      -4.5274      1.00000
      5      -1.3036      1.00000
      6       2.8964     -0.03478
      7       4.9377     -0.00000
      8       6.9520     -0.00000
      9       7.1177     -0.00000
     10      10.6243      0.00000
     11      11.1548      0.00000
     12      11.3684      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9474      1.00000
      2      -9.4829      1.00000
      3      -7.4995      1.00000
      4      -4.5274      1.00000
      5      -1.3036      1.00000
      6       2.8964     -0.03478
      7       4.9377     -0.00000
      8       6.9520     -0.00000
      9       7.1177     -0.00000
     10      10.6243      0.00000
     11      11.1548      0.00000
     12      11.3684      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.9474      1.00000
      2      -9.4829      1.00000
      3      -7.4995      1.00000
      4      -4.5274      1.00000
      5      -1.3036      1.00000
      6       2.8964     -0.03478
      7       4.9377     -0.00000
      8       6.9520     -0.00000
      9       7.1177     -0.00000
     10      10.6243      0.00000
     11      11.1548      0.00000
     12      11.3684      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5441      1.00000
      2      -8.0746      1.00000
      3      -6.0913      1.00000
      4      -3.1061      1.00000
      5       0.0688      1.00000
      6       3.9926     -0.00000
      7       5.4033     -0.00000
      8       6.2341     -0.00000
      9       6.8108     -0.00000
     10       8.1091      0.00000
     11       8.2616      0.00000
     12       8.6687      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5441      1.00000
      2      -8.0746      1.00000
      3      -6.0913      1.00000
      4      -3.1061      1.00000
      5       0.0688      1.00000
      6       3.9926     -0.00000
      7       5.4033     -0.00000
      8       6.2341     -0.00000
      9       6.8108     -0.00000
     10       8.1091      0.00000
     11       8.2616      0.00000
     12       8.6687      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5441      1.00000
      2      -8.0746      1.00000
      3      -6.0913      1.00000
      4      -3.1061      1.00000
      5       0.0688      1.00000
      6       3.9926     -0.00000
      7       5.4033     -0.00000
      8       6.2341     -0.00000
      9       6.8108     -0.00000
     10       8.1091      0.00000
     11       8.2616      0.00000
     12       8.6687      0.00000

 k-point     8 :       0.3750   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1967      1.00000
      2      -5.7186      1.00000
      3      -3.7433      1.00000
      4      -0.8512      1.00000
      5       0.3614      1.00000
      6       1.8595      1.00000
      7       2.6268      0.54773
      8       3.8393     -0.00000
      9       6.1750     -0.00000
     10       6.6960     -0.00000
     11       8.0827     -0.00000
     12       9.2342      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1967      1.00000
      2      -5.7186      1.00000
      3      -3.7433      1.00000
      4      -0.8512      1.00000
      5       0.3614      1.00000
      6       1.8595      1.00000
      7       2.6268      0.54774
      8       3.8393     -0.00000
      9       6.1750     -0.00000
     10       6.6960     -0.00000
     11       8.0827     -0.00000
     12       9.2350      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.1967      1.00000
      2      -5.7186      1.00000
      3      -3.7433      1.00000
      4      -0.8512      1.00000
      5       0.3614      1.00000
      6       1.8595      1.00000
      7       2.6268      0.54773
      8       3.8393     -0.00000
      9       6.1750     -0.00000
     10       6.6960     -0.00000
     11       8.0827     -0.00000
     12       9.2342      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9152      1.00000
      2      -3.8682      1.00000
      3      -2.4936      1.00000
      4      -2.4005      1.00000
      5      -0.7801      1.00000
      6       0.0564      1.00000
      7       2.4765      0.99145
      8       2.9416     -0.02699
      9       5.3205     -0.00000
     10       5.8232     -0.00000
     11       8.6776      0.00000
     12       9.1656      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9152      1.00000
      2      -3.8682      1.00000
      3      -2.4936      1.00000
      4      -2.4005      1.00000
      5      -0.7801      1.00000
      6       0.0564      1.00000
      7       2.4765      0.99145
      8       2.9416     -0.02699
      9       5.3205     -0.00000
     10       5.8232     -0.00000
     11       8.6776      0.00000
     12       9.1650      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9152      1.00000
      2      -3.8682      1.00000
      3      -2.4936      1.00000
      4      -2.4005      1.00000
      5      -0.7801      1.00000
      6       0.0564      1.00000
      7       2.4765      0.99145
      8       2.9416     -0.02699
      9       5.3205     -0.00000
     10       5.8232     -0.00000
     11       8.6776      0.00000
     12       9.1648      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0123      1.00000
      2      -8.5445      1.00000
      3      -6.5612      1.00000
      4      -3.5791      1.00000
      5      -0.3847      1.00000
      6       3.6908     -0.00000
      7       5.6851     -0.00000
      8       7.5661     -0.00000
      9       7.6219     -0.00000
     10       8.6099      0.00000
     11       8.6616      0.00000
     12       9.5572      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0123      1.00000
      2      -8.5445      1.00000
      3      -6.5612      1.00000
      4      -3.5791      1.00000
      5      -0.3847      1.00000
      6       3.6908     -0.00000
      7       5.6851     -0.00000
      8       7.5661     -0.00000
      9       7.6219     -0.00000
     10       8.6099      0.00000
     11       8.6616      0.00000
     12       9.5572      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.0123      1.00000
      2      -8.5445      1.00000
      3      -6.5612      1.00000
      4      -3.5791      1.00000
      5      -0.3847      1.00000
      6       3.6908     -0.00000
      7       5.6851     -0.00000
      8       7.5661     -0.00000
      9       7.6219     -0.00000
     10       8.6099      0.00000
     11       8.6616      0.00000
     12       9.5572      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1387      1.00000
      2      -6.6621      1.00000
      3      -4.6808      1.00000
      4      -1.7003      1.00000
      5       1.3650      1.00000
      6       3.1563     -0.00080
      7       4.5647     -0.00000
      8       5.4178     -0.00000
      9       6.3403     -0.00000
     10       6.6644     -0.00000
     11       7.4217     -0.00000
     12       8.0218     -0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1387      1.00000
      2      -6.6621      1.00000
      3      -4.6808      1.00000
      4      -1.7003      1.00000
      5       1.3650      1.00000
      6       3.1563     -0.00080
      7       4.5647     -0.00000
      8       5.4178     -0.00000
      9       6.3403     -0.00000
     10       6.6644     -0.00000
     11       7.4217     -0.00000
     12       8.0218     -0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1387      1.00000
      2      -6.6621      1.00000
      3      -4.6808      1.00000
      4      -1.7003      1.00000
      5       1.3650      1.00000
      6       3.1563     -0.00080
      7       4.5647     -0.00000
      8       5.4178     -0.00000
      9       6.3403     -0.00000
     10       6.6644     -0.00000
     11       7.4217     -0.00000
     12       8.0218     -0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -8.1387      1.00000
      2      -6.6621      1.00000
      3      -4.6808      1.00000
      4      -1.7003      1.00000
      5       1.3650      1.00000
      6       3.1563     -0.00080
      7       4.5647     -0.00000
      8       5.4178     -0.00000
      9       6.3403     -0.00000
     10       6.6644     -0.00000
     11       7.4217     -0.00000
     12       8.0218     -0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.1387      1.00000
      2      -6.6621      1.00000
      3      -4.6808      1.00000
      4      -1.7003      1.00000
      5       1.3650      1.00000
      6       3.1563     -0.00080
      7       4.5647     -0.00000
      8       5.4178     -0.00000
      9       6.3403     -0.00000
     10       6.6644     -0.00000
     11       7.4217     -0.00000
     12       8.0218     -0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.1387      1.00000
      2      -6.6621      1.00000
      3      -4.6808      1.00000
      4      -1.7003      1.00000
      5       1.3650      1.00000
      6       3.1563     -0.00080
      7       4.5647     -0.00000
      8       5.4178     -0.00000
      9       6.3403     -0.00000
     10       6.6644     -0.00000
     11       7.4217     -0.00000
     12       8.0218     -0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3144      1.00000
      2      -3.8319      1.00000
      3      -1.9092      1.00000
      4      -1.5653      1.00000
      5      -0.1373      1.00000
      6       1.2926      1.00000
      7       2.1117      1.00063
      8       4.1802     -0.00000
      9       4.7784     -0.00000
     10       5.8364     -0.00000
     11       7.0876     -0.00000
     12       7.8125     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3144      1.00000
      2      -3.8319      1.00000
      3      -1.9092      1.00000
      4      -1.5653      1.00000
      5      -0.1373      1.00000
      6       1.2926      1.00000
      7       2.1117      1.00063
      8       4.1802     -0.00000
      9       4.7784     -0.00000
     10       5.8364     -0.00000
     11       7.0876     -0.00000
     12       7.8125     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3144      1.00000
      2      -3.8319      1.00000
      3      -1.9092      1.00000
      4      -1.5653      1.00000
      5      -0.1373      1.00000
      6       1.2926      1.00000
      7       2.1117      1.00063
      8       4.1802     -0.00000
      9       4.7784     -0.00000
     10       5.8364     -0.00000
     11       7.0876     -0.00000
     12       7.8125     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3144      1.00000
      2      -3.8319      1.00000
      3      -1.9092      1.00000
      4      -1.5653      1.00000
      5      -0.1373      1.00000
      6       1.2926      1.00000
      7       2.1117      1.00063
      8       4.1802     -0.00000
      9       4.7784     -0.00000
     10       5.8364     -0.00000
     11       7.0876     -0.00000
     12       7.8125     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3144      1.00000
      2      -3.8319      1.00000
      3      -1.9092      1.00000
      4      -1.5653      1.00000
      5      -0.1373      1.00000
      6       1.2926      1.00000
      7       2.1117      1.00063
      8       4.1802     -0.00000
      9       4.7784     -0.00000
     10       5.8364     -0.00000
     11       7.0876     -0.00000
     12       7.8125     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3144      1.00000
      2      -3.8319      1.00000
      3      -1.9092      1.00000
      4      -1.5653      1.00000
      5      -0.1373      1.00000
      6       1.2926      1.00000
      7       2.1117      1.00063
      8       4.1802     -0.00000
      9       4.7784     -0.00000
     10       5.8364     -0.00000
     11       7.0876     -0.00000
     12       7.8125     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7916      1.00000
      2      -4.3018      1.00000
      3      -2.3430      1.00000
      4       0.4354      1.00000
      5       1.5134      1.00000
      6       1.8309      1.00000
      7       3.0884     -0.00326
      8       3.3530     -0.00000
      9       4.0951     -0.00000
     10       4.8229     -0.00000
     11       5.6574     -0.00000
     12       7.4714     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7916      1.00000
      2      -4.3018      1.00000
      3      -2.3430      1.00000
      4       0.4354      1.00000
      5       1.5134      1.00000
      6       1.8309      1.00000
      7       3.0884     -0.00326
      8       3.3530     -0.00000
      9       4.0951     -0.00000
     10       4.8229     -0.00000
     11       5.6574     -0.00000
     12       7.4714     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7916      1.00000
      2      -4.3018      1.00000
      3      -2.3430      1.00000
      4       0.4354      1.00000
      5       1.5134      1.00000
      6       1.8309      1.00000
      7       3.0884     -0.00326
      8       3.3530     -0.00000
      9       4.0951     -0.00000
     10       4.8229     -0.00000
     11       5.6574     -0.00000
     12       7.4714     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5350      1.00000
      2      -2.4763      1.00000
      3      -1.0800      1.00000
      4      -1.0275      1.00000
      5       0.5308      1.00000
      6       1.1373      1.00000
      7       1.4028      1.00000
      8       2.4592      1.01048
      9       4.2396     -0.00000
     10       4.3515     -0.00000
     11       5.0833     -0.00000
     12       6.6822     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5350      1.00000
      2      -2.4763      1.00000
      3      -1.0800      1.00000
      4      -1.0275      1.00000
      5       0.5308      1.00000
      6       1.1373      1.00000
      7       1.4028      1.00000
      8       2.4592      1.01048
      9       4.2396     -0.00000
     10       4.3515     -0.00000
     11       5.0833     -0.00000
     12       6.6822     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5350      1.00000
      2      -2.4763      1.00000
      3      -1.0800      1.00000
      4      -1.0275      1.00000
      5       0.5308      1.00000
      6       1.1373      1.00000
      7       1.4028      1.00000
      8       2.4592      1.01048
      9       4.2396     -0.00000
     10       4.3515     -0.00000
     11       5.0833     -0.00000
     12       6.6822     -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
118.008 -63.018  -0.000  -0.422  -0.000   0.000   0.029  -0.000
-63.018  33.654   0.000   0.215   0.000  -0.000  -0.014   0.000
 -0.000   0.000   2.114   0.000  -0.000  -0.328  -0.000   0.000
 -0.422   0.215   0.000   1.646   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     29.9859: real time     30.0950
    FORNL :  cpu time      0.1790: real time      0.1802
    FORCOR:  cpu time      1.1941: real time      1.1968
    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
 -----------------------------------------------------------------------------------------------
   -.284E-06 -.603E-06 0.158E+03   0.419E-13 0.244E-13 -.158E+03   0.188E-06 0.584E-06 -.879E+00
   0.920E-07 0.260E-06 0.552E+02   -.161E-12 -.925E-13 -.544E+02   -.122E-06 -.243E-06 -.779E+00
   -.120E-05 -.307E-05 -.552E+02   0.171E-12 0.964E-13 0.545E+02   0.109E-05 0.296E-05 0.784E+00
   -.605E-07 0.798E-06 -.158E+03   -.473E-13 -.289E-13 0.158E+03   0.103E-06 -.789E-06 0.878E+00
 -----------------------------------------------------------------------------------------------
   -.180E-05 -.292E-05 0.664E-03   0.416E-14 -.674E-15 0.000E+00   0.126E-05 0.251E-05 0.343E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.003239
      1.42873      0.82488      2.33311        -0.000001     -0.000001     -0.000344
      2.85746      1.64976      4.56429         0.000001      0.000000      0.004650
      0.00000      0.00000      6.90030         0.000000      0.000000     -0.001067
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000      0.004485


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98154615 eV

  energy  without entropy=      -10.98215350  energy(sigma->0) =      -10.98174860
 
 d Force = 0.5899739E-05[ 0.311E-05, 0.869E-05]  d Energy = 0.1193728E-04-0.604E-05
 d Force =-0.3600218E-01[-0.360E-01,-0.360E-01]  d Ewald  =-0.3600218E-01 0.353E-09


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


    POTLOK:  cpu time      1.1961: real time      1.1987


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.110E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0434
 eigenvalue spectrum of G is  1.0434


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    200.6496: real time    201.5595
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    48353. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1317. kBytes
   fftplans  :       3956. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:       2352. kBytes
   wavefun   :       5835. kBytes
   fock_wrk  :       2035. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     6382.266
                            User time (sec):     5947.568
                          System time (sec):      434.698
                         Elapsed time (sec):     6407.831
  
                   Maximum memory used (kb):      267916.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       188223
                          Major page faults:            1
                 Voluntary context switches:          640
