 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.02.23  15:26:27
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.333  0.333  0.000-   2 2.86   2 2.86   2 2.86
   2  0.667  0.667  0.159-   1 2.86   3 2.86   3 2.86   3 2.86   1 2.86   1 2.86
   3  0.000  0.000  0.318-   2 2.86   2 2.86   2 2.86
 

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


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

                                     Primitive cell                                     

  volume of cell :     103.7072

  direct lattice vectors                    reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931

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

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

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

 
 
 KPOINTS: Automatic Mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    9    9    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.038884576 -0.022450020  0.000000000     0.111111111  0.000000000  0.000000000
     0.000000000  0.044900041  0.000000000     0.000000000  0.111111111  0.000000000
     0.000000000  0.000000000  0.068183931     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.044900041  0.044900041  0.068183931

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     41 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.111111 -0.000000  0.000000      2.000000
  0.111111  0.111111  0.000000      2.000000
  0.000000  0.111111  0.000000      2.000000
  0.222222 -0.000000  0.000000      2.000000
  0.222222  0.222222  0.000000      2.000000
  0.000000  0.222222  0.000000      2.000000
  0.333333 -0.000000  0.000000      2.000000
  0.333333  0.333333  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.444444 -0.000000  0.000000      2.000000
  0.444444  0.444444  0.000000      2.000000
  0.000000  0.444444  0.000000      2.000000
  0.222222  0.111111  0.000000      2.000000
  0.111111  0.222222  0.000000      2.000000
 -0.111111  0.111111  0.000000      2.000000
  0.333333  0.111111  0.000000      2.000000
  0.222222  0.333333  0.000000      2.000000
 -0.111111  0.222222  0.000000      2.000000
  0.222222 -0.111111  0.000000      2.000000
 -0.111111 -0.333333  0.000000      2.000000
 -0.333333 -0.222222  0.000000      2.000000
  0.444444  0.111111  0.000000      2.000000
  0.333333  0.444444  0.000000      2.000000
 -0.111111  0.333333  0.000000      2.000000
  0.333333 -0.111111  0.000000      2.000000
 -0.111111 -0.444444  0.000000      2.000000
 -0.444444 -0.333333  0.000000      2.000000
 -0.444444  0.111111  0.000000      2.000000
  0.444444 -0.444444  0.000000      2.000000
 -0.111111  0.444444  0.000000      2.000000
  0.444444  0.222222  0.000000      2.000000
  0.222222  0.444444  0.000000      2.000000
 -0.222222  0.222222  0.000000      2.000000
 -0.444444  0.222222  0.000000      2.000000
  0.333333 -0.444444  0.000000      2.000000
 -0.222222  0.333333  0.000000      2.000000
  0.333333 -0.222222  0.000000      2.000000
 -0.222222  0.444444  0.000000      2.000000
  0.444444 -0.333333  0.000000      2.000000
 -0.333333  0.333333  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.038885 -0.022450  0.000000      2.000000
  0.038885  0.022450  0.000000      2.000000
  0.000000  0.044900  0.000000      2.000000
  0.077769 -0.044900  0.000000      2.000000
  0.077769  0.044900  0.000000      2.000000
  0.000000  0.089800  0.000000      2.000000
  0.116654 -0.067350  0.000000      2.000000
  0.116654  0.067350  0.000000      2.000000
  0.000000  0.134700  0.000000      2.000000
  0.155538 -0.089800  0.000000      2.000000
  0.155538  0.089800  0.000000      2.000000
  0.000000  0.179600  0.000000      2.000000
  0.077769  0.000000  0.000000      2.000000
  0.038885  0.067350  0.000000      2.000000
 -0.038885  0.067350  0.000000      2.000000
  0.116654 -0.022450  0.000000      2.000000
  0.077769  0.089800  0.000000      2.000000
 -0.038885  0.112250  0.000000      2.000000
  0.077769 -0.089800  0.000000      2.000000
 -0.038885 -0.112250  0.000000      2.000000
 -0.116654 -0.022450  0.000000      2.000000
  0.155538 -0.044900  0.000000      2.000000
  0.116654  0.112250  0.000000      2.000000
 -0.038885  0.157150  0.000000      2.000000
  0.116654 -0.112250  0.000000      2.000000
 -0.038885 -0.157150  0.000000      2.000000
 -0.155538 -0.044900  0.000000      2.000000
 -0.155538  0.134700  0.000000      2.000000
  0.155538 -0.269400  0.000000      2.000000
 -0.038885  0.202050  0.000000      2.000000
  0.155538 -0.000000  0.000000      2.000000
  0.077769  0.134700  0.000000      2.000000
 -0.077769  0.134700  0.000000      2.000000
 -0.155538  0.179600  0.000000      2.000000
  0.116654 -0.246950  0.000000      2.000000
 -0.077769  0.179600  0.000000      2.000000
  0.116654 -0.157150  0.000000      2.000000
 -0.077769  0.224500  0.000000      2.000000
  0.155538 -0.224500  0.000000      2.000000
 -0.116654  0.202050  0.000000      2.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found     81 k-points in 1st BZ
 the following     81 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.01234568   1 t-inv F
  0.111111 -0.000000  0.000000    0.01234568   2 t-inv F
  0.111111  0.111111  0.000000    0.01234568   3 t-inv F
  0.000000  0.111111  0.000000    0.01234568   4 t-inv F
  0.222222 -0.000000  0.000000    0.01234568   5 t-inv F
  0.222222  0.222222  0.000000    0.01234568   6 t-inv F
  0.000000  0.222222  0.000000    0.01234568   7 t-inv F
  0.333333 -0.000000  0.000000    0.01234568   8 t-inv F
  0.333333  0.333333  0.000000    0.01234568   9 t-inv F
  0.000000  0.333333  0.000000    0.01234568  10 t-inv F
  0.444444 -0.000000  0.000000    0.01234568  11 t-inv F
  0.444444  0.444444  0.000000    0.01234568  12 t-inv F
  0.000000  0.444444  0.000000    0.01234568  13 t-inv F
  0.222222  0.111111  0.000000    0.01234568  14 t-inv F
  0.111111  0.222222  0.000000    0.01234568  15 t-inv F
 -0.111111  0.111111  0.000000    0.01234568  16 t-inv F
  0.333333  0.111111  0.000000    0.01234568  17 t-inv F
  0.222222  0.333333  0.000000    0.01234568  18 t-inv F
 -0.111111  0.222222  0.000000    0.01234568  19 t-inv F
  0.222222 -0.111111  0.000000    0.01234568  20 t-inv F
 -0.111111 -0.333333  0.000000    0.01234568  21 t-inv F
 -0.333333 -0.222222  0.000000    0.01234568  22 t-inv F
  0.444444  0.111111  0.000000    0.01234568  23 t-inv F
  0.333333  0.444444  0.000000    0.01234568  24 t-inv F
 -0.111111  0.333333  0.000000    0.01234568  25 t-inv F
  0.333333 -0.111111  0.000000    0.01234568  26 t-inv F
 -0.111111 -0.444444  0.000000    0.01234568  27 t-inv F
 -0.444444 -0.333333  0.000000    0.01234568  28 t-inv F
 -0.444444  0.111111  0.000000    0.01234568  29 t-inv F
  0.444444 -0.444444  0.000000    0.01234568  30 t-inv F
 -0.111111  0.444444  0.000000    0.01234568  31 t-inv F
  0.444444  0.222222  0.000000    0.01234568  32 t-inv F
  0.222222  0.444444  0.000000    0.01234568  33 t-inv F
 -0.222222  0.222222  0.000000    0.01234568  34 t-inv F
 -0.444444  0.222222  0.000000    0.01234568  35 t-inv F
  0.333333 -0.444444  0.000000    0.01234568  36 t-inv F
 -0.222222  0.333333  0.000000    0.01234568  37 t-inv F
  0.333333 -0.222222  0.000000    0.01234568  38 t-inv F
 -0.222222  0.444444  0.000000    0.01234568  39 t-inv F
  0.444444 -0.333333  0.000000    0.01234568  40 t-inv F
 -0.333333  0.333333  0.000000    0.01234568  41 t-inv F
 -0.111111  0.000000  0.000000    0.01234568   2 t-inv T
 -0.111111 -0.111111  0.000000    0.01234568   3 t-inv T
  0.000000 -0.111111  0.000000    0.01234568   4 t-inv T
 -0.222222  0.000000  0.000000    0.01234568   5 t-inv T
 -0.222222 -0.222222  0.000000    0.01234568   6 t-inv T
  0.000000 -0.222222  0.000000    0.01234568   7 t-inv T
 -0.333333  0.000000  0.000000    0.01234568   8 t-inv T
 -0.333333 -0.333333  0.000000    0.01234568   9 t-inv T
  0.000000 -0.333333  0.000000    0.01234568  10 t-inv T
 -0.444444  0.000000  0.000000    0.01234568  11 t-inv T
 -0.444444 -0.444444  0.000000    0.01234568  12 t-inv T
  0.000000 -0.444444  0.000000    0.01234568  13 t-inv T
 -0.222222 -0.111111  0.000000    0.01234568  14 t-inv T
 -0.111111 -0.222222  0.000000    0.01234568  15 t-inv T
  0.111111 -0.111111  0.000000    0.01234568  16 t-inv T
 -0.333333 -0.111111  0.000000    0.01234568  17 t-inv T
 -0.222222 -0.333333  0.000000    0.01234568  18 t-inv T
  0.111111 -0.222222  0.000000    0.01234568  19 t-inv T
 -0.222222  0.111111  0.000000    0.01234568  20 t-inv T
  0.111111  0.333333  0.000000    0.01234568  21 t-inv T
  0.333333  0.222222  0.000000    0.01234568  22 t-inv T
 -0.444444 -0.111111  0.000000    0.01234568  23 t-inv T
 -0.333333 -0.444444  0.000000    0.01234568  24 t-inv T
  0.111111 -0.333333  0.000000    0.01234568  25 t-inv T
 -0.333333  0.111111  0.000000    0.01234568  26 t-inv T
  0.111111  0.444444  0.000000    0.01234568  27 t-inv T
  0.444444  0.333333  0.000000    0.01234568  28 t-inv T
  0.444444 -0.111111  0.000000    0.01234568  29 t-inv T
 -0.444444  0.444444  0.000000    0.01234568  30 t-inv T
  0.111111 -0.444444  0.000000    0.01234568  31 t-inv T
 -0.444444 -0.222222  0.000000    0.01234568  32 t-inv T
 -0.222222 -0.444444  0.000000    0.01234568  33 t-inv T
  0.222222 -0.222222  0.000000    0.01234568  34 t-inv T
  0.444444 -0.222222  0.000000    0.01234568  35 t-inv T
 -0.333333  0.444444  0.000000    0.01234568  36 t-inv T
  0.222222 -0.333333  0.000000    0.01234568  37 t-inv T
 -0.333333  0.222222  0.000000    0.01234568  38 t-inv T
  0.222222 -0.444444  0.000000    0.01234568  39 t-inv T
 -0.444444  0.333333  0.000000    0.01234568  40 t-inv T
  0.333333 -0.333333  0.000000    0.01234568  41 t-inv T


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




 Dimension of arrays:
   k-points           NKPTS =     41   k-points in BZ     NKDIM =     81   number of bands    NBANDS=     12
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  38400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 115473
   dimension x,y,z NGX =    20 NGY =   20 NGZ =   96
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  192
   support grid    NGXF=    80 NGYF=   80 NGZF=  384
   ions per type =               3
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.88 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.76 a.u.

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

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   4.66  4.66 23.92*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  291.1 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.5E-02   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       9.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.20     timestep for ELM

  volume/ion in A,a.u.               =      34.57       233.28
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.724802  1.369677  7.147657  0.525338
  Thomas-Fermi vector in A             =   1.815363
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

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



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


 quasi-Newton-method for relaxation of ions
   using selective dynamics as specified on POSCAR
   WARNING: If single coordinates had been selected the selection of coordinates
            is made according to the corresponding   d i r e c t   coordinates!
            Don't support selection of single cartesian coordinates -- sorry ...
  !
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            7
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.012
   0.03888458 -0.02245002  0.00000000       0.025
   0.03888458  0.02245002  0.00000000       0.025
   0.00000000  0.04490004  0.00000000       0.025
   0.07776915 -0.04490004  0.00000000       0.025
   0.07776915  0.04490004  0.00000000       0.025
   0.00000000  0.08980008  0.00000000       0.025
   0.11665373 -0.06735006  0.00000000       0.025
   0.11665373  0.06735006  0.00000000       0.025
   0.00000000  0.13470012  0.00000000       0.025
   0.15553830 -0.08980008  0.00000000       0.025
   0.15553830  0.08980008  0.00000000       0.025
   0.00000000  0.17960016  0.00000000       0.025
   0.07776915  0.00000000  0.00000000       0.025
   0.03888458  0.06735006  0.00000000       0.025
  -0.03888458  0.06735006  0.00000000       0.025
   0.11665373 -0.02245002  0.00000000       0.025
   0.07776915  0.08980008  0.00000000       0.025
  -0.03888458  0.11225010  0.00000000       0.025
   0.07776915 -0.08980008  0.00000000       0.025
  -0.03888458 -0.11225010  0.00000000       0.025
  -0.11665373 -0.02245002  0.00000000       0.025
   0.15553830 -0.04490004  0.00000000       0.025
   0.11665373  0.11225010  0.00000000       0.025
  -0.03888458  0.15715014  0.00000000       0.025
   0.11665373 -0.11225010  0.00000000       0.025
  -0.03888458 -0.15715014  0.00000000       0.025
  -0.15553830 -0.04490004  0.00000000       0.025
  -0.15553830  0.13470012  0.00000000       0.025
   0.15553830 -0.26940024  0.00000000       0.025
  -0.03888458  0.20205018  0.00000000       0.025
   0.15553830 -0.00000000  0.00000000       0.025
   0.07776915  0.13470012  0.00000000       0.025
  -0.07776915  0.13470012  0.00000000       0.025
  -0.15553830  0.17960016  0.00000000       0.025
   0.11665373 -0.24695022  0.00000000       0.025
  -0.07776915  0.17960016  0.00000000       0.025
   0.11665373 -0.15715014  0.00000000       0.025
  -0.07776915  0.22450020  0.00000000       0.025
   0.15553830 -0.22450020  0.00000000       0.025
  -0.11665373  0.20205018  0.00000000       0.025
 
 k-points in reciprocal lattice and weights: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.012
   0.11111111 -0.00000000  0.00000000       0.025
   0.11111111  0.11111111  0.00000000       0.025
   0.00000000  0.11111111  0.00000000       0.025
   0.22222222 -0.00000000  0.00000000       0.025
   0.22222222  0.22222222  0.00000000       0.025
   0.00000000  0.22222222  0.00000000       0.025
   0.33333333 -0.00000000  0.00000000       0.025
   0.33333333  0.33333333  0.00000000       0.025
   0.00000000  0.33333333  0.00000000       0.025
   0.44444444 -0.00000000  0.00000000       0.025
   0.44444444  0.44444444  0.00000000       0.025
   0.00000000  0.44444444  0.00000000       0.025
   0.22222222  0.11111111  0.00000000       0.025
   0.11111111  0.22222222  0.00000000       0.025
  -0.11111111  0.11111111  0.00000000       0.025
   0.33333333  0.11111111  0.00000000       0.025
   0.22222222  0.33333333  0.00000000       0.025
  -0.11111111  0.22222222  0.00000000       0.025
   0.22222222 -0.11111111  0.00000000       0.025
  -0.11111111 -0.33333333  0.00000000       0.025
  -0.33333333 -0.22222222  0.00000000       0.025
   0.44444444  0.11111111  0.00000000       0.025
   0.33333333  0.44444444  0.00000000       0.025
  -0.11111111  0.33333333  0.00000000       0.025
   0.33333333 -0.11111111  0.00000000       0.025
  -0.11111111 -0.44444444  0.00000000       0.025
  -0.44444444 -0.33333333  0.00000000       0.025
  -0.44444444  0.11111111  0.00000000       0.025
   0.44444444 -0.44444444  0.00000000       0.025
  -0.11111111  0.44444444  0.00000000       0.025
   0.44444444  0.22222222  0.00000000       0.025
   0.22222222  0.44444444  0.00000000       0.025
  -0.22222222  0.22222222  0.00000000       0.025
  -0.44444444  0.22222222  0.00000000       0.025
   0.33333333 -0.44444444  0.00000000       0.025
  -0.22222222  0.33333333  0.00000000       0.025
   0.33333333 -0.22222222  0.00000000       0.025
  -0.22222222  0.44444444  0.00000000       0.025
   0.44444444 -0.33333333  0.00000000       0.025
  -0.33333333  0.33333333  0.00000000       0.025
 
 position of ions in fractional coordinates (direct lattice) 
   0.33333333  0.33333333  0.00000000
   0.66666667  0.66666667  0.15908035
   0.00000000  0.00000000  0.31816069
 
 position of ions in cartesian coordinates  (Angst):
   1.42872988  0.82487758  0.00000000
   2.85745977  1.64975517  2.33310613
   0.00000000  0.00000000  4.66621226
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    1907
 k-point   2 :   0.1111-0.0000 0.0000  plane waves:    1898
 k-point   3 :   0.1111 0.1111 0.0000  plane waves:    1898
 k-point   4 :   0.0000 0.1111 0.0000  plane waves:    1898
 k-point   5 :   0.2222-0.0000 0.0000  plane waves:    1896
 k-point   6 :   0.2222 0.2222 0.0000  plane waves:    1896
 k-point   7 :   0.0000 0.2222 0.0000  plane waves:    1896
 k-point   8 :   0.3333-0.0000 0.0000  plane waves:    1884
 k-point   9 :   0.3333 0.3333 0.0000  plane waves:    1884
 k-point  10 :   0.0000 0.3333 0.0000  plane waves:    1884
 k-point  11 :   0.4444-0.0000 0.0000  plane waves:    1884
 k-point  12 :   0.4444 0.4444 0.0000  plane waves:    1884
 k-point  13 :   0.0000 0.4444 0.0000  plane waves:    1884
 k-point  14 :   0.2222 0.1111 0.0000  plane waves:    1903
 k-point  15 :   0.1111 0.2222 0.0000  plane waves:    1903
 k-point  16 :  -0.1111 0.1111 0.0000  plane waves:    1903
 k-point  17 :   0.3333 0.1111 0.0000  plane waves:    1888
 k-point  18 :   0.2222 0.3333 0.0000  plane waves:    1888
 k-point  19 :  -0.1111 0.2222 0.0000  plane waves:    1888
 k-point  20 :   0.2222-0.1111 0.0000  plane waves:    1888
 k-point  21 :  -0.1111-0.3333 0.0000  plane waves:    1888
 k-point  22 :  -0.3333-0.2222 0.0000  plane waves:    1888
 k-point  23 :   0.4444 0.1111 0.0000  plane waves:    1882
 k-point  24 :   0.3333 0.4444 0.0000  plane waves:    1882
 k-point  25 :  -0.1111 0.3333 0.0000  plane waves:    1882
 k-point  26 :   0.3333-0.1111 0.0000  plane waves:    1882
 k-point  27 :  -0.1111-0.4444 0.0000  plane waves:    1882
 k-point  28 :  -0.4444-0.3333 0.0000  plane waves:    1882
 k-point  29 :  -0.4444 0.1111 0.0000  plane waves:    1862
 k-point  30 :   0.4444-0.4444 0.0000  plane waves:    1862
 k-point  31 :  -0.1111 0.4444 0.0000  plane waves:    1862
 k-point  32 :   0.4444 0.2222 0.0000  plane waves:    1887
 k-point  33 :   0.2222 0.4444 0.0000  plane waves:    1887
 k-point  34 :  -0.2222 0.2222 0.0000  plane waves:    1887
 k-point  35 :  -0.4444 0.2222 0.0000  plane waves:    1872
 k-point  36 :   0.3333-0.4444 0.0000  plane waves:    1872
 k-point  37 :  -0.2222 0.3333 0.0000  plane waves:    1872
 k-point  38 :   0.3333-0.2222 0.0000  plane waves:    1872
 k-point  39 :  -0.2222 0.4444 0.0000  plane waves:    1872
 k-point  40 :   0.4444-0.3333 0.0000  plane waves:    1872
 k-point  41 :  -0.3333 0.3333 0.0000  plane waves:    1830

 maximum and minimum number of plane-waves per node :       489      451

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


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


 FFT grid for exact exchange (Hartree Fock) 
  NGX = 14; NGY = 14; NGZ = 72

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

 real space projection operators:
  total allocation   :        264.80 KBytes
  max/ min on nodes  :         78.19         54.42

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

 total amount of memory used by VASP MPI-rank0    43343. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1336. kBytes
   fftplans  :       3397. kBytes
   grid      :       2443. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        160. kBytes
   wavefun   :       5997. kBytes
 
     INWAV:  cpu time      0.1975: real time      0.1992
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 47
  (NGX  = 40   NGY  = 40   NGZ  =192)
  gives a total of   3807 points

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


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


 Maximum index for augmentation-charges         7077 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0020: real time      0.0020


--------------------------------------- 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      1.0980: real time      1.1061
    SETDIJ:  cpu time      1.2132: real time      1.2191
    TRIAL :  cpu time     73.3818: real time     73.9718
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1099: real time      0.1108
    --------------------------------------------
      LOOP:  cpu time     75.8069: real time     76.4659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7381234E+01  (-0.9264250E-01)
 number of electron       9.0000000 magnetization       0.0001401
 augmentation part       -0.1299005 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.98908380
  -exchange      EXHF   =        19.63477844
  -V(xc)+E(xc)   XCENC  =       -50.30445252
  PAW double counting   =       248.40269991     -187.84192186
  entropy T*S    EENTRO =        -0.01874574
  eigenvalues    EBANDS =       -31.56114385
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.38123403 eV

  energy without entropy =       -7.36248829  energy(sigma->0) =       -7.37498545
  exchange ACFDT corr.  =        -0.02841207  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5568: real time      0.5619
    SETDIJ:  cpu time      1.2073: real time      1.2129
    TRIAL :  cpu time     73.0137: real time     73.6225
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1094: real time      0.1103
    --------------------------------------------
      LOOP:  cpu time     74.8896: real time     75.5100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8619685E-01  (-0.1179897E+00)
 number of electron       9.0000000 magnetization       0.0001510
 augmentation part       -0.1130561 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.70710654
  -exchange      EXHF   =        19.63362451
  -V(xc)+E(xc)   XCENC  =       -50.29028958
  PAW double counting   =       363.90513484     -303.33288668
  entropy T*S    EENTRO =        -0.01865513
  eigenvalues    EBANDS =       -31.95384383
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.46743088 eV

  energy without entropy =       -7.44877575  energy(sigma->0) =       -7.46121251
  exchange ACFDT corr.  =        -0.02796895  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5552: real time      0.5603
    SETDIJ:  cpu time      1.2241: real time      1.2298
    TRIAL :  cpu time     72.6037: real time     73.1774
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1055: real time      0.1065
    --------------------------------------------
      LOOP:  cpu time     74.4913: real time     75.0767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1060954E+00  (-0.1068207E+00)
 number of electron       9.0000000 magnetization       0.0001636
 augmentation part       -0.0955006 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.39875492
  -exchange      EXHF   =        19.63419397
  -V(xc)+E(xc)   XCENC  =       -50.27108859
  PAW double counting   =       716.38541752     -655.79868339
  entropy T*S    EENTRO =        -0.01851241
  eigenvalues    EBANDS =       -32.40263789
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.57352630 eV

  energy without entropy =       -7.55501389  energy(sigma->0) =       -7.56735549
  exchange ACFDT corr.  =        -0.02690053  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5552: real time      0.5603
    SETDIJ:  cpu time      1.2092: real time      1.2147
    TRIAL :  cpu time     72.4774: real time     73.0398
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1067: real time      0.1077
    --------------------------------------------
      LOOP:  cpu time     74.3510: real time     74.9252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9565107E-01  (-0.8912726E-01)
 number of electron       9.0000000 magnetization       0.0001762
 augmentation part       -0.0793523 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.22341056
  -exchange      EXHF   =        19.63812775
  -V(xc)+E(xc)   XCENC  =       -50.25347387
  PAW double counting   =      1558.03906010    -1497.44080499
  entropy T*S    EENTRO =        -0.01831373
  eigenvalues    EBANDS =       -32.70684552
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.66917736 eV

  energy without entropy =       -7.65086363  energy(sigma->0) =       -7.66307279
  exchange ACFDT corr.  =        -0.02581362  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5549: real time      0.5600
    SETDIJ:  cpu time      1.2290: real time      1.2346
    TRIAL :  cpu time     72.5221: real time     73.0870
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1064: real time      0.1075
    --------------------------------------------
      LOOP:  cpu time     74.4146: real time     74.9914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8074447E-01  (-0.7422297E-01)
 number of electron       9.0000000 magnetization       0.0001891
 augmentation part       -0.0652193 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.21106971
  -exchange      EXHF   =        19.64454038
  -V(xc)+E(xc)   XCENC  =       -50.24131823
  PAW double counting   =      3197.27926998    -3136.67520085
  entropy T*S    EENTRO =        -0.01806948
  eigenvalues    EBANDS =       -32.82451180
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.74992183 eV

  energy without entropy =       -7.73185235  energy(sigma->0) =       -7.74389867
  exchange ACFDT corr.  =        -0.02482700  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5545: real time      0.5594
    SETDIJ:  cpu time      1.2288: real time      1.2344
    TRIAL :  cpu time     72.4779: real time     73.0343
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1033: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time     74.3670: real time     74.9348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6757361E-01  (-0.6038915E-01)
 number of electron       9.0000000 magnetization       0.0002037
 augmentation part       -0.0528994 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.29875862
  -exchange      EXHF   =        19.65096574
  -V(xc)+E(xc)   XCENC  =       -50.23561775
  PAW double counting   =      5904.08324616    -5843.47926488
  entropy T*S    EENTRO =        -0.01779349
  eigenvalues    EBANDS =       -32.81667874
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.81749543 eV

  energy without entropy =       -7.79970194  energy(sigma->0) =       -7.81156427
  exchange ACFDT corr.  =        -0.02397061  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5549: real time      0.5596
    SETDIJ:  cpu time      1.2282: real time      1.2341
    TRIAL :  cpu time     72.3994: real time     72.9630
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1051: real time      0.1064
    --------------------------------------------
      LOOP:  cpu time     74.2904: real time     74.8660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5453264E-01  (-0.4645764E-01)
 number of electron       9.0000000 magnetization       0.0002206
 augmentation part       -0.0419587 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.40259457
  -exchange      EXHF   =        19.65530228
  -V(xc)+E(xc)   XCENC  =       -50.23502810
  PAW double counting   =      9868.39816748    -9807.79839256
  entropy T*S    EENTRO =        -0.01750408
  eigenvalues    EBANDS =       -32.76837125
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.87202808 eV

  energy without entropy =       -7.85452400  energy(sigma->0) =       -7.86619338
  exchange ACFDT corr.  =        -0.02323415  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5541: real time      0.5590
    SETDIJ:  cpu time      1.2276: real time      1.2335
    TRIAL :  cpu time     72.3659: real time     72.9325
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1045: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time     74.2546: real time     74.8329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4135326E-01  (-0.3349892E-01)
 number of electron       9.0000000 magnetization       0.0002401
 augmentation part       -0.0321368 magnetization      -0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.46911862
  -exchange      EXHF   =        19.65701563
  -V(xc)+E(xc)   XCENC  =       -50.23702483
  PAW double counting   =     15206.62138933   -15146.02747153
  entropy T*S    EENTRO =        -0.01722046
  eigenvalues    EBANDS =       -32.73734938
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.91338134 eV

  energy without entropy =       -7.89616088  energy(sigma->0) =       -7.90764119
  exchange ACFDT corr.  =        -0.02260267  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5545: real time      0.5596
    SETDIJ:  cpu time      1.2297: real time      1.2353
    TRIAL :  cpu time     72.3536: real time     72.9225
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1048: real time      0.1059
    --------------------------------------------
      LOOP:  cpu time     74.2451: real time     74.8258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2936225E-01  (-0.2252533E-01)
 number of electron       9.0000000 magnetization       0.0002618
 augmentation part       -0.0235188 magnetization      -0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.49034848
  -exchange      EXHF   =        19.65705007
  -V(xc)+E(xc)   XCENC  =       -50.23926099
  PAW double counting   =     21915.93155217   -21855.34310188
  entropy T*S    EENTRO =        -0.01695817
  eigenvalues    EBANDS =       -32.73809615
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.94274359 eV

  energy without entropy =       -7.92578543  energy(sigma->0) =       -7.93709087
  exchange ACFDT corr.  =        -0.02275009  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5543: real time      0.5594
    SETDIJ:  cpu time      1.2284: real time      1.2340
    TRIAL :  cpu time     72.3857: real time     72.9476
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1023: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time     74.2731: real time     74.8468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1940096E-01  (-0.1388462E-01)
 number of electron       9.0000000 magnetization       0.0002854
 augmentation part       -0.0163914 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.48945619
  -exchange      EXHF   =        19.65685201
  -V(xc)+E(xc)   XCENC  =       -50.24045019
  PAW double counting   =     29701.35921719   -29640.77473806
  entropy T*S    EENTRO =        -0.01672466
  eigenvalues    EBANDS =       -32.75329328
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.96214455 eV

  energy without entropy =       -7.94541989  energy(sigma->0) =       -7.95656967
  exchange ACFDT corr.  =        -0.02215249  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5543: real time      0.5590
    SETDIJ:  cpu time      1.2283: real time      1.2342
    TRIAL :  cpu time     72.4624: real time     73.0317
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1020: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time     74.3494: real time     74.9306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1169554E-01  (-0.7680009E-02)
 number of electron       9.0000000 magnetization       0.0003109
 augmentation part       -0.0109449 magnetization      -0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.49144119
  -exchange      EXHF   =        19.65726293
  -V(xc)+E(xc)   XCENC  =       -50.24061972
  PAW double counting   =     37868.65920564   -37808.07751080
  entropy T*S    EENTRO =        -0.01651909
  eigenvalues    EBANDS =       -32.76069443
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.97384010 eV

  energy without entropy =       -7.95732100  energy(sigma->0) =       -7.96833373
  exchange ACFDT corr.  =        -0.02165822  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5546: real time      0.5594
    SETDIJ:  cpu time      1.2301: real time      1.2360
    TRIAL :  cpu time     72.3305: real time     72.8942
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1018: real time      0.1028
    --------------------------------------------
      LOOP:  cpu time     74.2196: real time     74.7951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6304459E-02  (-0.3783517E-02)
 number of electron       9.0000000 magnetization       0.0003382
 augmentation part       -0.0071038 magnetization      -0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.50265329
  -exchange      EXHF   =        19.65818958
  -V(xc)+E(xc)   XCENC  =       -50.24047354
  PAW double counting   =     45505.65669527   -45445.07710843
  entropy T*S    EENTRO =        -0.01633682
  eigenvalues    EBANDS =       -32.75495720
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98014456 eV

  energy without entropy =       -7.96380774  energy(sigma->0) =       -7.97469895
  exchange ACFDT corr.  =        -0.02125130  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5538: real time      0.5589
    SETDIJ:  cpu time      1.2321: real time      1.2376
    TRIAL :  cpu time     72.5241: real time     73.1002
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1022: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time     74.4151: real time     75.0028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3016025E-02  (-0.1664047E-02)
 number of electron       9.0000000 magnetization       0.0003673
 augmentation part       -0.0045879 magnetization      -0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.51636618
  -exchange      EXHF   =        19.65917872
  -V(xc)+E(xc)   XCENC  =       -50.24056396
  PAW double counting   =     51868.43398569   -51807.85623356
  entropy T*S    EENTRO =        -0.01617359
  eigenvalues    EBANDS =       -32.74350661
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98316058 eV

  energy without entropy =       -7.96698699  energy(sigma->0) =       -7.97776938
  exchange ACFDT corr.  =        -0.02091292  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5544: real time      0.5594
    SETDIJ:  cpu time      1.2232: real time      1.2289
    TRIAL :  cpu time     72.5460: real time     73.1103
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1023: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time     74.4284: real time     75.0044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1280063E-02  (-0.6614861E-03)
 number of electron       9.0000000 magnetization       0.0003985
 augmentation part       -0.0030563 magnetization      -0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.52606301
  -exchange      EXHF   =        19.65997978
  -V(xc)+E(xc)   XCENC  =       -50.24094747
  PAW double counting   =     56619.30874520   -56558.73252975
  entropy T*S    EENTRO =        -0.01602698
  eigenvalues    EBANDS =       -32.73413393
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98444064 eV

  energy without entropy =       -7.96841366  energy(sigma->0) =       -7.97909832
  exchange ACFDT corr.  =        -0.02062757  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5543: real time      0.5593
    SETDIJ:  cpu time      1.2271: real time      1.2327
    TRIAL :  cpu time     72.3895: real time     72.9569
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1020: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time     74.2753: real time     74.8543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4908817E-03  (-0.2584075E-03)
 number of electron       9.0000000 magnetization       0.0004321
 augmentation part       -0.0022090 magnetization      -0.0000057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.53026395
  -exchange      EXHF   =        19.66062509
  -V(xc)+E(xc)   XCENC  =       -50.24139240
  PAW double counting   =     59797.09606999   -59736.52103845
  entropy T*S    EENTRO =        -0.01589566
  eigenvalues    EBANDS =       -32.72958696
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98493153 eV

  energy without entropy =       -7.96903586  energy(sigma->0) =       -7.97963297
  exchange ACFDT corr.  =        -0.02038488  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5542: real time      0.5589
    SETDIJ:  cpu time      1.2266: real time      1.2323
    TRIAL :  cpu time     72.4688: real time     73.0359
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1013: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time     74.3533: real time     74.9321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1918895E-03  (-0.1241198E-03)
 number of electron       9.0000000 magnetization       0.0004686
 augmentation part       -0.0018056 magnetization      -0.0000060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.53145311
  -exchange      EXHF   =        19.66123628
  -V(xc)+E(xc)   XCENC  =       -50.24169890
  PAW double counting   =     61666.11508381   -61605.54083177
  entropy T*S    EENTRO =        -0.01577834
  eigenvalues    EBANDS =       -32.72824621
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98512341 eV

  energy without entropy =       -7.96934507  energy(sigma->0) =       -7.97986397
  exchange ACFDT corr.  =        -0.02017805  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5546: real time      0.5593
    SETDIJ:  cpu time      1.2269: real time      1.2326
    TRIAL :  cpu time     72.4942: real time     73.0690
    CORREC:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.1039: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     74.3825: real time     74.9687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9930605E-04  (-0.8216913E-04)
 number of electron       9.0000000 magnetization       0.0005079
 augmentation part       -0.0016696 magnetization      -0.0000059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.53224789
  -exchange      EXHF   =        19.66185409
  -V(xc)+E(xc)   XCENC  =       -50.24184096
  PAW double counting   =     62595.88503791   -62535.31122957
  entropy T*S    EENTRO =        -0.01567343
  eigenvalues    EBANDS =       -32.72770010
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98522272 eV

  energy without entropy =       -7.96954929  energy(sigma->0) =       -7.97999825
  exchange ACFDT corr.  =        -0.02000172  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5542: real time      0.5593
    SETDIJ:  cpu time      1.2105: real time      1.2160
    TRIAL :  cpu time     72.3729: real time     72.9396
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1032: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time     74.2432: real time     74.8216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7192362E-04  (-0.6386830E-04)
 number of electron       9.0000000 magnetization       0.0005503
 augmentation part       -0.0016756 magnetization      -0.0000056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.53334775
  -exchange      EXHF   =        19.66245530
  -V(xc)+E(xc)   XCENC  =       -50.24188453
  PAW double counting   =     62933.60400737   -62873.03030840
  entropy T*S    EENTRO =        -0.01557934
  eigenvalues    EBANDS =       -32.72722535
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98529464 eV

  energy without entropy =       -7.96971531  energy(sigma->0) =       -7.98010153
  exchange ACFDT corr.  =        -0.01985092  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5549: real time      0.5599
    SETDIJ:  cpu time      1.2094: real time      1.2150
    TRIAL :  cpu time     72.2991: real time     72.8625
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1040: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time     74.1702: real time     74.7453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5840210E-04  (-0.5032650E-04)
 number of electron       9.0000000 magnetization       0.0005960
 augmentation part       -0.0017461 magnetization      -0.0000051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.53459317
  -exchange      EXHF   =        19.66301470
  -V(xc)+E(xc)   XCENC  =       -50.24188775
  PAW double counting   =     62949.85420008   -62889.28056137
  entropy T*S    EENTRO =        -0.01549474
  eigenvalues    EBANDS =       -32.72662833
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98535305 eV

  energy without entropy =       -7.96985830  energy(sigma->0) =       -7.98018813
  exchange ACFDT corr.  =        -0.01972132  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5549: real time      0.5597
    SETDIJ:  cpu time      1.2266: real time      1.2324
    TRIAL :  cpu time     72.3280: real time     72.8888
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1041: real time      0.1053
    --------------------------------------------
      LOOP:  cpu time     74.2161: real time     74.7887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4681609E-04  (-0.3868301E-04)
 number of electron       9.0000000 magnetization       0.0006451
 augmentation part       -0.0018366 magnetization      -0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.53576756
  -exchange      EXHF   =        19.66352338
  -V(xc)+E(xc)   XCENC  =       -50.24187942
  PAW double counting   =     62817.23809152   -62756.66442943
  entropy T*S    EENTRO =        -0.01541851
  eigenvalues    EBANDS =       -32.72612574
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98539986 eV

  energy without entropy =       -7.96998135  energy(sigma->0) =       -7.98026036
  exchange ACFDT corr.  =        -0.01960935  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5537: real time      0.5587
    SETDIJ:  cpu time      1.2112: real time      1.2169
    TRIAL :  cpu time     72.3965: real time     72.9753
    CORREC:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.1037: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time     74.2674: real time     74.8580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3630619E-04  (-0.2916175E-04)
 number of electron       9.0000000 magnetization       0.0006976
 augmentation part       -0.0019232 magnetization      -0.0000037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.53677995
  -exchange      EXHF   =        19.66398201
  -V(xc)+E(xc)   XCENC  =       -50.24186841
  PAW double counting   =     62634.51098014   -62573.93731029
  entropy T*S    EENTRO =        -0.01534970
  eigenvalues    EBANDS =       -32.72570330
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98543617 eV

  energy without entropy =       -7.97008647  energy(sigma->0) =       -7.98031960
  exchange ACFDT corr.  =        -0.01951213  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5542: real time      0.5591
    SETDIJ:  cpu time      1.2127: real time      1.2185
    TRIAL :  cpu time     72.3747: real time     72.9510
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1038: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     74.2478: real time     74.8360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2754707E-04  (-0.2193124E-04)
 number of electron       9.0000000 magnetization       0.0007541
 augmentation part       -0.0019951 magnetization      -0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.53759124
  -exchange      EXHF   =        19.66439457
  -V(xc)+E(xc)   XCENC  =       -50.24185404
  PAW double counting   =     62454.24895265   -62393.67530537
  entropy T*S    EENTRO =        -0.01528748
  eigenvalues    EBANDS =       -32.72539272
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98546372 eV

  energy without entropy =       -7.97017623  energy(sigma->0) =       -7.98036789
  exchange ACFDT corr.  =        -0.01942740  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5547: real time      0.5595
    SETDIJ:  cpu time      1.2032: real time      1.2089
    TRIAL :  cpu time     72.3568: real time     72.9265
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1039: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     74.2210: real time     74.8022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2085397E-04  (-0.1663154E-04)
 number of electron       9.0000000 magnetization       0.0008149
 augmentation part       -0.0020481 magnetization      -0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.53822959
  -exchange      EXHF   =        19.66476703
  -V(xc)+E(xc)   XCENC  =       -50.24183544
  PAW double counting   =     62300.75414962   -62240.18043951
  entropy T*S    EENTRO =        -0.01523116
  eigenvalues    EBANDS =       -32.72529132
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98548457 eV

  energy without entropy =       -7.97025341  energy(sigma->0) =       -7.98040751
  exchange ACFDT corr.  =        -0.01935325  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5544: real time      0.5594
    SETDIJ:  cpu time      1.2271: real time      1.2328
    TRIAL :  cpu time     72.4151: real time     72.9835
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1037: real time      0.1046
    --------------------------------------------
      LOOP:  cpu time     74.3027: real time     74.8829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1596273E-04  (-0.1294366E-04)
 number of electron       9.0000000 magnetization       0.0008802
 augmentation part       -0.0020843 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.53878277
  -exchange      EXHF   =        19.66510430
  -V(xc)+E(xc)   XCENC  =       -50.24181440
  PAW double counting   =     62184.63211959   -62124.05833427
  entropy T*S    EENTRO =        -0.01518017
  eigenvalues    EBANDS =       -32.72524395
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98550053 eV

  energy without entropy =       -7.97032036  energy(sigma->0) =       -7.98044047
  exchange ACFDT corr.  =        -0.01928819  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5540: real time      0.5591
    SETDIJ:  cpu time      1.2294: real time      1.2350
    TRIAL :  cpu time     72.5286: real time     73.1028
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1037: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     74.4182: real time     75.0043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1248403E-04  (-0.1032304E-04)
 number of electron       9.0000000 magnetization       0.0009504
 augmentation part       -0.0021077 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.53928415
  -exchange      EXHF   =        19.66540993
  -V(xc)+E(xc)   XCENC  =       -50.24179450
  PAW double counting   =     62102.74549346   -62042.17170910
  entropy T*S    EENTRO =        -0.01513399
  eigenvalues    EBANDS =       -32.72513061
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98551302 eV

  energy without entropy =       -7.97037903  energy(sigma->0) =       -7.98046836
  exchange ACFDT corr.  =        -0.01923097  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5543: real time      0.5594
    SETDIJ:  cpu time      1.2244: real time      1.2300
    TRIAL :  cpu time     72.3987: real time     72.9598
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time     72.4020: real time     72.9668
    CHARGE:  cpu time      0.1031: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time    146.6850: real time    147.8225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9966090E-05  (-0.8371307E-05)
 number of electron       9.0000000 magnetization       0.0010257
 augmentation part       -0.0021216 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.53973746
  -exchange      EXHF   =        19.66593849
  -V(xc)+E(xc)   XCENC  =       -50.24177684
  PAW double counting   =     62047.57953761   -61987.00574188
  entropy T*S    EENTRO =        -0.01509213
  eigenvalues    EBANDS =       -32.72503956
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98552298 eV

  energy without entropy =       -7.97043085  energy(sigma->0) =       -7.98049227
  exchange ACFDT corr.  =        -0.01918054  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.4977


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2393       2 -71.2713       3 -71.2394
 
 
 
 E-fermi :   1.7789     XC(G=0):  -4.3891     alpha+bet : -7.1006

 Fermi energy:         1.7789298408

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.9165      1.00000
      2      -9.8008      1.00000
      3      -6.5111      1.00000
      4      -2.3582      1.00000
      5       2.4139     -0.00004
      6       4.9059     -0.00000
      7       5.2648     -0.00000
      8       9.1492      0.00000
      9       9.4338      0.00000
     10      14.8755      0.00000
     11      14.8760      0.00000
     12      14.9939      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5452      1.00000
      2      -9.4283      1.00000
      3      -6.1346      1.00000
      4      -1.9888      1.00000
      5       2.7291     -0.00000
      6       5.2089     -0.00000
      7       5.5657     -0.00000
      8       9.3741      0.00000
      9       9.7020      0.00000
     10      10.9009      0.00000
     11      12.4430      0.00000
     12      12.6982      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.5452      1.00000
      2      -9.4283      1.00000
      3      -6.1346      1.00000
      4      -1.9888      1.00000
      5       2.7291     -0.00000
      6       5.2089     -0.00000
      7       5.5657     -0.00000
      8       9.3741      0.00000
      9       9.7020      0.00000
     10      10.9009      0.00000
     11      12.4430      0.00000
     12      12.6982      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.5452      1.00000
      2      -9.4283      1.00000
      3      -6.1346      1.00000
      4      -1.9888      1.00000
      5       2.7291     -0.00000
      6       5.2089     -0.00000
      7       5.5657     -0.00000
      8       9.3741      0.00000
      9       9.7020      0.00000
     10      10.9009      0.00000
     11      12.4430      0.00000
     12      12.6982      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4300      1.00000
      2      -8.3088      1.00000
      3      -5.0033      1.00000
      4      -0.8772      1.00000
      5       3.6328     -0.00000
      6       5.7817     -0.00000
      7       6.3206     -0.00000
      8       6.6575     -0.00000
      9       7.9452      0.00000
     10      10.1365      0.00000
     11      10.8108      0.00000
     12      10.9837      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.4300      1.00000
      2      -8.3088      1.00000
      3      -5.0033      1.00000
      4      -0.8772      1.00000
      5       3.6328     -0.00000
      6       5.7817     -0.00000
      7       6.3206     -0.00000
      8       6.6575     -0.00000
      9       7.9452      0.00000
     10      10.1365      0.00000
     11      10.8108      0.00000
     12      10.9837      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.4300      1.00000
      2      -8.3088      1.00000
      3      -5.0033      1.00000
      4      -0.8772      1.00000
      5       3.6328     -0.00000
      6       5.7817     -0.00000
      7       6.3206     -0.00000
      8       6.6575     -0.00000
      9       7.9452      0.00000
     10      10.1365      0.00000
     11      10.8108      0.00000
     12      10.9837      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5664      1.00000
      2      -6.4367      1.00000
      3      -3.1298      1.00000
      4       0.7630      1.00000
      5       1.7503      0.63875
      6       3.6182     -0.00000
      7       5.3786     -0.00000
      8       6.6024     -0.00000
      9       7.7383      0.00000
     10       8.0044      0.00000
     11       9.8277      0.00000
     12      10.0373      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5664      1.00000
      2      -6.4367      1.00000
      3      -3.1298      1.00000
      4       0.7630      1.00000
      5       1.7503      0.63874
      6       3.6182     -0.00000
      7       5.3786     -0.00000
      8       6.6024     -0.00000
      9       7.7383      0.00000
     10       8.0044      0.00000
     11       9.8277      0.00000
     12      10.0373      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5664      1.00000
      2      -6.4367      1.00000
      3      -3.1298      1.00000
      4       0.7630      1.00000
      5       1.7503      0.63874
      6       3.6182     -0.00000
      7       5.3786     -0.00000
      8       6.6024     -0.00000
      9       7.7383      0.00000
     10       8.0044      0.00000
     11       9.8277      0.00000
     12      10.0373      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9477      1.00000
      2      -3.8281      1.00000
      3      -2.6238      1.00000
      4      -0.7651      1.00000
      5       0.0596      1.00000
      6       2.8696     -0.00000
      7       3.6307     -0.00000
      8       6.4794     -0.00000
      9       7.6229      0.00000
     10       9.2460      0.00000
     11       9.6078      0.00000
     12      10.9473      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9477      1.00000
      2      -3.8281      1.00000
      3      -2.6238      1.00000
      4      -0.7651      1.00000
      5       0.0596      1.00000
      6       2.8696     -0.00000
      7       3.6307     -0.00000
      8       6.4794     -0.00000
      9       7.6229      0.00000
     10       9.2460      0.00000
     11       9.6078      0.00000
     12      10.9473      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9477      1.00000
      2      -3.8281      1.00000
      3      -2.6238      1.00000
      4      -0.7651      1.00000
      5       0.0596      1.00000
      6       2.8696     -0.00000
      7       3.6307     -0.00000
      8       6.4794     -0.00000
      9       7.6229      0.00000
     10       9.2460      0.00000
     11       9.6078      0.00000
     12      10.9473      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.8019      1.00000
      2      -8.6824      1.00000
      3      -5.3806      1.00000
      4      -1.2471      1.00000
      5       3.3482     -0.00000
      6       5.7923     -0.00000
      7       6.1547     -0.00000
      8       8.5118      0.00000
      9       8.7375      0.00000
     10       9.9840      0.00000
     11      10.2971      0.00000
     12      10.3088      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.8019      1.00000
      2      -8.6824      1.00000
      3      -5.3806      1.00000
      4      -1.2471      1.00000
      5       3.3482     -0.00000
      6       5.7923     -0.00000
      7       6.1547     -0.00000
      8       8.5118      0.00000
      9       8.7375      0.00000
     10       9.9840      0.00000
     11      10.2971      0.00000
     12      10.3088      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.8019      1.00000
      2      -8.6824      1.00000
      3      -5.3806      1.00000
      4      -1.2471      1.00000
      5       3.3482     -0.00000
      6       5.7923     -0.00000
      7       6.1547     -0.00000
      8       8.5118      0.00000
      9       8.7375      0.00000
     10       9.9840      0.00000
     11      10.2971      0.00000
     12      10.3088      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.3121      1.00000
      2      -7.1868      1.00000
      3      -3.8740      1.00000
      4       0.2159      1.00000
      5       3.8224     -0.00000
      6       4.7829     -0.00000
      7       6.0128     -0.00000
      8       6.7839     -0.00000
      9       7.2593     -0.00000
     10       7.5229      0.00000
     11       8.7023      0.00000
     12       9.2198      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3121      1.00000
      2      -7.1868      1.00000
      3      -3.8740      1.00000
      4       0.2159      1.00000
      5       3.8224     -0.00000
      6       4.7829     -0.00000
      7       6.0128     -0.00000
      8       6.7839     -0.00000
      9       7.2593     -0.00000
     10       7.5229      0.00000
     11       8.7023      0.00000
     12       9.2198      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3121      1.00000
      2      -7.1868      1.00000
      3      -3.8740      1.00000
      4       0.2159      1.00000
      5       3.8224     -0.00000
      6       4.7829     -0.00000
      7       6.0128     -0.00000
      8       6.7839     -0.00000
      9       7.2593     -0.00000
     10       7.5229      0.00000
     11       8.7023      0.00000
     12       9.2198      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.3121      1.00000
      2      -7.1868      1.00000
      3      -3.8740      1.00000
      4       0.2159      1.00000
      5       3.8224     -0.00000
      6       4.7829     -0.00000
      7       6.0128     -0.00000
      8       6.7839     -0.00000
      9       7.2593     -0.00000
     10       7.5229      0.00000
     11       8.7023      0.00000
     12       9.2198      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3121      1.00000
      2      -7.1868      1.00000
      3      -3.8740      1.00000
      4       0.2159      1.00000
      5       3.8224     -0.00000
      6       4.7829     -0.00000
      7       6.0128     -0.00000
      8       6.7839     -0.00000
      9       7.2593     -0.00000
     10       7.5229      0.00000
     11       8.7023      0.00000
     12       9.2198      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3121      1.00000
      2      -7.1868      1.00000
      3      -3.8740      1.00000
      4       0.2159      1.00000
      5       3.8224     -0.00000
      6       4.7829     -0.00000
      7       6.0128     -0.00000
      8       6.7839     -0.00000
      9       7.2593     -0.00000
     10       7.5229      0.00000
     11       8.7023      0.00000
     12       9.2198      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -7.0683      1.00000
      2      -4.9396      1.00000
      3      -1.7205      1.00000
      4      -0.2645      1.00000
      5       1.8315      0.29186
      6       2.5524     -0.00000
      7       4.8863     -0.00000
      8       5.9553     -0.00000
      9       6.7267     -0.00000
     10       8.0696      0.00000
     11       8.5420      0.00000
     12       9.0723      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.0683      1.00000
      2      -4.9396      1.00000
      3      -1.7205      1.00000
      4      -0.2645      1.00000
      5       1.8315      0.29185
      6       2.5524     -0.00000
      7       4.8863     -0.00000
      8       5.9553     -0.00000
      9       6.7267     -0.00000
     10       8.0696      0.00000
     11       8.5420      0.00000
     12       9.0723      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0683      1.00000
      2      -4.9396      1.00000
      3      -1.7205      1.00000
      4      -0.2645      1.00000
      5       1.8315      0.29185
      6       2.5524     -0.00000
      7       4.8863     -0.00000
      8       5.9553     -0.00000
      9       6.7267     -0.00000
     10       8.0696      0.00000
     11       8.5420      0.00000
     12       9.0723      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -7.0683      1.00000
      2      -4.9396      1.00000
      3      -1.7205      1.00000
      4      -0.2645      1.00000
      5       1.8315      0.29186
      6       2.5524     -0.00000
      7       4.8863     -0.00000
      8       5.9553     -0.00000
      9       6.7267     -0.00000
     10       8.0696      0.00000
     11       8.5420      0.00000
     12       9.0723      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.0683      1.00000
      2      -4.9396      1.00000
      3      -1.7205      1.00000
      4      -0.2645      1.00000
      5       1.8315      0.29185
      6       2.5524     -0.00000
      7       4.8863     -0.00000
      8       5.9553     -0.00000
      9       6.7267     -0.00000
     10       8.0696      0.00000
     11       8.5420      0.00000
     12       9.0723      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0683      1.00000
      2      -4.9396      1.00000
      3      -1.7205      1.00000
      4      -0.2645      1.00000
      5       1.8315      0.29185
      6       2.5524     -0.00000
      7       4.8863     -0.00000
      8       5.9553     -0.00000
      9       6.7267     -0.00000
     10       8.0696      0.00000
     11       8.5420      0.00000
     12       9.0723      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -4.0993      1.00000
      2      -4.0530      1.00000
      3      -2.2875      1.00000
      4      -1.5730      1.00000
      5       1.3035      1.00195
      6       1.6522      0.93126
      7       5.0787     -0.00000
      8       5.2659     -0.00000
      9       5.9131     -0.00000
     10       7.6487      0.00000
     11       9.0522      0.00000
     12       9.5070      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.0993      1.00000
      2      -4.0530      1.00000
      3      -2.2875      1.00000
      4      -1.5730      1.00000
      5       1.3035      1.00195
      6       1.6522      0.93125
      7       5.0787     -0.00000
      8       5.2659     -0.00000
      9       5.9131     -0.00000
     10       7.6487      0.00000
     11       9.0522      0.00000
     12       9.5071      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.0993      1.00000
      2      -4.0530      1.00000
      3      -2.2875      1.00000
      4      -1.5730      1.00000
      5       1.3035      1.00195
      6       1.6522      0.93125
      7       5.0787     -0.00000
      8       5.2659     -0.00000
      9       5.9131     -0.00000
     10       7.6487      0.00000
     11       9.0522      0.00000
     12       9.5070      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.4407      1.00000
      2      -5.3151      1.00000
      3      -2.0239      1.00000
      4       1.7006      0.79030
      5       2.6746     -0.00000
      6       2.8972     -0.00000
      7       4.2796     -0.00000
      8       4.9561     -0.00000
      9       6.4887     -0.00000
     10       7.4760      0.00000
     11       7.9073      0.00000
     12       8.8432      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.4407      1.00000
      2      -5.3151      1.00000
      3      -2.0239      1.00000
      4       1.7006      0.79030
      5       2.6746     -0.00000
      6       2.8972     -0.00000
      7       4.2796     -0.00000
      8       4.9561     -0.00000
      9       6.4887     -0.00000
     10       7.4760      0.00000
     11       7.9073      0.00000
     12       8.8432      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.4407      1.00000
      2      -5.3151      1.00000
      3      -2.0239      1.00000
      4       1.7006      0.79030
      5       2.6746     -0.00000
      6       2.8972     -0.00000
      7       4.2796     -0.00000
      8       4.9561     -0.00000
      9       6.4887     -0.00000
     10       7.4760      0.00000
     11       7.9073      0.00000
     12       8.8432      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.8101      1.00000
      2      -2.7221      1.00000
      3      -1.5002      1.00000
      4       0.2750      1.00000
      5       1.0142      1.00000
      6       1.9025      0.07215
      7       3.7449     -0.00000
      8       4.3826     -0.00000
      9       4.7830     -0.00000
     10       7.0593     -0.00000
     11       7.5188      0.00000
     12       8.6841      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8101      1.00000
      2      -2.7221      1.00000
      3      -1.5002      1.00000
      4       0.2750      1.00000
      5       1.0142      1.00000
      6       1.9025      0.07215
      7       3.7449     -0.00000
      8       4.3826     -0.00000
      9       4.7830     -0.00000
     10       7.0593     -0.00000
     11       7.5188      0.00000
     12       8.6841      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8101      1.00000
      2      -2.7221      1.00000
      3      -1.5002      1.00000
      4       0.2750      1.00000
      5       1.0142      1.00000
      6       1.9025      0.07215
      7       3.7449     -0.00000
      8       4.3826     -0.00000
      9       4.7830     -0.00000
     10       7.0593     -0.00000
     11       7.5188      0.00000
     12       8.6841      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.8101      1.00000
      2      -2.7221      1.00000
      3      -1.5002      1.00000
      4       0.2750      1.00000
      5       1.0142      1.00000
      6       1.9025      0.07215
      7       3.7449     -0.00000
      8       4.3826     -0.00000
      9       4.7830     -0.00000
     10       7.0593     -0.00000
     11       7.5188      0.00000
     12       8.6841      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8101      1.00000
      2      -2.7221      1.00000
      3      -1.5002      1.00000
      4       0.2750      1.00000
      5       1.0142      1.00000
      6       1.9025      0.07215
      7       3.7449     -0.00000
      8       4.3826     -0.00000
      9       4.7830     -0.00000
     10       7.0593     -0.00000
     11       7.5188      0.00000
     12       8.6841      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8101      1.00000
      2      -2.7221      1.00000
      3      -1.5002      1.00000
      4       0.2750      1.00000
      5       1.0142      1.00000
      6       1.9025      0.07215
      7       3.7449     -0.00000
      8       4.3826     -0.00000
      9       4.7830     -0.00000
     10       7.0593     -0.00000
     11       7.5188      0.00000
     12       8.6841      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8694      1.00000
      2      -1.8694      1.00000
      3      -1.7439      1.00000
      4      -0.4129      1.00000
      5       0.5801      1.00000
      6       0.5801      1.00000
      7       3.6823     -0.00000
      8       3.6823     -0.00000
      9       4.1491     -0.00000
     10       7.2312     -0.00000
     11       7.2312     -0.00000
     12       7.2799     -0.00000
 Fermi energy:         1.7789298408

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.9158      1.00000
      2      -9.8001      1.00000
      3      -6.5105      1.00000
      4      -2.3575      1.00000
      5       2.4142     -0.00004
      6       4.9060     -0.00000
      7       5.2649     -0.00000
      8       9.1494      0.00000
      9       9.4339      0.00000
     10      14.8760      0.00000
     11      14.8858      0.00000
     12      14.9944      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5445      1.00000
      2      -9.4276      1.00000
      3      -6.1341      1.00000
      4      -1.9881      1.00000
      5       2.7294     -0.00000
      6       5.2090     -0.00000
      7       5.5658     -0.00000
      8       9.3744      0.00000
      9       9.7022      0.00000
     10      10.9015      0.00000
     11      12.4436      0.00000
     12      12.6988      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.5445      1.00000
      2      -9.4276      1.00000
      3      -6.1341      1.00000
      4      -1.9881      1.00000
      5       2.7294     -0.00000
      6       5.2090     -0.00000
      7       5.5658     -0.00000
      8       9.3744      0.00000
      9       9.7022      0.00000
     10      10.9015      0.00000
     11      12.4436      0.00000
     12      12.6988      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.5445      1.00000
      2      -9.4276      1.00000
      3      -6.1341      1.00000
      4      -1.9881      1.00000
      5       2.7294     -0.00000
      6       5.2090     -0.00000
      7       5.5658     -0.00000
      8       9.3744      0.00000
      9       9.7022      0.00000
     10      10.9015      0.00000
     11      12.4436      0.00000
     12      12.6988      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4293      1.00000
      2      -8.3080      1.00000
      3      -5.0028      1.00000
      4      -0.8765      1.00000
      5       3.6332     -0.00000
      6       5.7822     -0.00000
      7       6.3209     -0.00000
      8       6.6578     -0.00000
      9       7.9460      0.00000
     10      10.1368      0.00000
     11      10.8103      0.00000
     12      10.9843      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.4293      1.00000
      2      -8.3080      1.00000
      3      -5.0028      1.00000
      4      -0.8765      1.00000
      5       3.6332     -0.00000
      6       5.7822     -0.00000
      7       6.3209     -0.00000
      8       6.6578     -0.00000
      9       7.9460      0.00000
     10      10.1368      0.00000
     11      10.8103      0.00000
     12      10.9843      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.4293      1.00000
      2      -8.3080      1.00000
      3      -5.0028      1.00000
      4      -0.8765      1.00000
      5       3.6332     -0.00000
      6       5.7822     -0.00000
      7       6.3209     -0.00000
      8       6.6578     -0.00000
      9       7.9460      0.00000
     10      10.1368      0.00000
     11      10.8103      0.00000
     12      10.9843      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5656      1.00000
      2      -6.4359      1.00000
      3      -3.1292      1.00000
      4       0.7638      1.00000
      5       1.7513      0.63607
      6       3.6192     -0.00000
      7       5.3789     -0.00000
      8       6.6030     -0.00000
      9       7.7385      0.00000
     10       8.0045      0.00000
     11       9.8284      0.00000
     12      10.0378      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5656      1.00000
      2      -6.4359      1.00000
      3      -3.1292      1.00000
      4       0.7638      1.00000
      5       1.7513      0.63608
      6       3.6192     -0.00000
      7       5.3789     -0.00000
      8       6.6030     -0.00000
      9       7.7385      0.00000
     10       8.0045      0.00000
     11       9.8284      0.00000
     12      10.0378      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5656      1.00000
      2      -6.4359      1.00000
      3      -3.1292      1.00000
      4       0.7638      1.00000
      5       1.7513      0.63608
      6       3.6192     -0.00000
      7       5.3789     -0.00000
      8       6.6030     -0.00000
      9       7.7385      0.00000
     10       8.0045      0.00000
     11       9.8284      0.00000
     12      10.0378      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9468      1.00000
      2      -3.8272      1.00000
      3      -2.6228      1.00000
      4      -0.7643      1.00000
      5       0.0605      1.00000
      6       2.8703     -0.00000
      7       3.6314     -0.00000
      8       6.4800     -0.00000
      9       7.6233      0.00000
     10       9.2467      0.00000
     11       9.6082      0.00000
     12      10.9479      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9468      1.00000
      2      -3.8272      1.00000
      3      -2.6228      1.00000
      4      -0.7643      1.00000
      5       0.0605      1.00000
      6       2.8703     -0.00000
      7       3.6314     -0.00000
      8       6.4800     -0.00000
      9       7.6233      0.00000
     10       9.2467      0.00000
     11       9.6082      0.00000
     12      10.9479      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9468      1.00000
      2      -3.8272      1.00000
      3      -2.6228      1.00000
      4      -0.7643      1.00000
      5       0.0605      1.00000
      6       2.8703     -0.00000
      7       3.6314     -0.00000
      8       6.4800     -0.00000
      9       7.6233      0.00000
     10       9.2467      0.00000
     11       9.6082      0.00000
     12      10.9479      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.8012      1.00000
      2      -8.6816      1.00000
      3      -5.3800      1.00000
      4      -1.2464      1.00000
      5       3.3485     -0.00000
      6       5.7924     -0.00000
      7       6.1548     -0.00000
      8       8.5124      0.00000
      9       8.7382      0.00000
     10       9.9845      0.00000
     11      10.2976      0.00000
     12      10.3092      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.8012      1.00000
      2      -8.6816      1.00000
      3      -5.3800      1.00000
      4      -1.2464      1.00000
      5       3.3485     -0.00000
      6       5.7924     -0.00000
      7       6.1548     -0.00000
      8       8.5124      0.00000
      9       8.7382      0.00000
     10       9.9845      0.00000
     11      10.2976      0.00000
     12      10.3092      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.8012      1.00000
      2      -8.6816      1.00000
      3      -5.3800      1.00000
      4      -1.2464      1.00000
      5       3.3485     -0.00000
      6       5.7924     -0.00000
      7       6.1548     -0.00000
      8       8.5124      0.00000
      9       8.7382      0.00000
     10       9.9845      0.00000
     11      10.2976      0.00000
     12      10.3092      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.3114      1.00000
      2      -7.1861      1.00000
      3      -3.8734      1.00000
      4       0.2166      1.00000
      5       3.8233     -0.00000
      6       4.7833     -0.00000
      7       6.0136     -0.00000
      8       6.7844     -0.00000
      9       7.2595     -0.00000
     10       7.5231      0.00000
     11       8.7029      0.00000
     12       9.2203      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3114      1.00000
      2      -7.1861      1.00000
      3      -3.8734      1.00000
      4       0.2166      1.00000
      5       3.8233     -0.00000
      6       4.7833     -0.00000
      7       6.0136     -0.00000
      8       6.7844     -0.00000
      9       7.2595     -0.00000
     10       7.5231      0.00000
     11       8.7029      0.00000
     12       9.2203      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3114      1.00000
      2      -7.1861      1.00000
      3      -3.8734      1.00000
      4       0.2166      1.00000
      5       3.8233     -0.00000
      6       4.7833     -0.00000
      7       6.0136     -0.00000
      8       6.7844     -0.00000
      9       7.2595     -0.00000
     10       7.5231      0.00000
     11       8.7029      0.00000
     12       9.2203      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.3114      1.00000
      2      -7.1861      1.00000
      3      -3.8734      1.00000
      4       0.2166      1.00000
      5       3.8233     -0.00000
      6       4.7833     -0.00000
      7       6.0136     -0.00000
      8       6.7844     -0.00000
      9       7.2595     -0.00000
     10       7.5231      0.00000
     11       8.7029      0.00000
     12       9.2203      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3114      1.00000
      2      -7.1861      1.00000
      3      -3.8734      1.00000
      4       0.2166      1.00000
      5       3.8233     -0.00000
      6       4.7833     -0.00000
      7       6.0136     -0.00000
      8       6.7844     -0.00000
      9       7.2595     -0.00000
     10       7.5231      0.00000
     11       8.7029      0.00000
     12       9.2203      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3114      1.00000
      2      -7.1861      1.00000
      3      -3.8734      1.00000
      4       0.2166      1.00000
      5       3.8233     -0.00000
      6       4.7833     -0.00000
      7       6.0136     -0.00000
      8       6.7844     -0.00000
      9       7.2595     -0.00000
     10       7.5231      0.00000
     11       8.7029      0.00000
     12       9.2203      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -7.0674      1.00000
      2      -4.9387      1.00000
      3      -1.7199      1.00000
      4      -0.2634      1.00000
      5       1.8326      0.28903
      6       2.5530     -0.00000
      7       4.8869     -0.00000
      8       5.9561     -0.00000
      9       6.7271     -0.00000
     10       8.0703      0.00000
     11       8.5424      0.00000
     12       9.0724      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.0674      1.00000
      2      -4.9387      1.00000
      3      -1.7199      1.00000
      4      -0.2634      1.00000
      5       1.8326      0.28904
      6       2.5530     -0.00000
      7       4.8869     -0.00000
      8       5.9561     -0.00000
      9       6.7271     -0.00000
     10       8.0703      0.00000
     11       8.5424      0.00000
     12       9.0724      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0674      1.00000
      2      -4.9387      1.00000
      3      -1.7199      1.00000
      4      -0.2634      1.00000
      5       1.8326      0.28903
      6       2.5530     -0.00000
      7       4.8869     -0.00000
      8       5.9561     -0.00000
      9       6.7271     -0.00000
     10       8.0703      0.00000
     11       8.5424      0.00000
     12       9.0724      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -7.0674      1.00000
      2      -4.9387      1.00000
      3      -1.7199      1.00000
      4      -0.2634      1.00000
      5       1.8326      0.28903
      6       2.5530     -0.00000
      7       4.8869     -0.00000
      8       5.9561     -0.00000
      9       6.7271     -0.00000
     10       8.0703      0.00000
     11       8.5424      0.00000
     12       9.0724      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.0674      1.00000
      2      -4.9387      1.00000
      3      -1.7199      1.00000
      4      -0.2634      1.00000
      5       1.8326      0.28904
      6       2.5530     -0.00000
      7       4.8869     -0.00000
      8       5.9561     -0.00000
      9       6.7271     -0.00000
     10       8.0703      0.00000
     11       8.5424      0.00000
     12       9.0724      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0674      1.00000
      2      -4.9387      1.00000
      3      -1.7199      1.00000
      4      -0.2634      1.00000
      5       1.8326      0.28904
      6       2.5530     -0.00000
      7       4.8869     -0.00000
      8       5.9561     -0.00000
      9       6.7271     -0.00000
     10       8.0703      0.00000
     11       8.5424      0.00000
     12       9.0724      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -4.0984      1.00000
      2      -4.0519      1.00000
      3      -2.2865      1.00000
      4      -1.5720      1.00000
      5       1.3042      1.00197
      6       1.6528      0.93053
      7       5.0795     -0.00000
      8       5.2665     -0.00000
      9       5.9138     -0.00000
     10       7.6493      0.00000
     11       9.0526      0.00000
     12       9.5072      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.0984      1.00000
      2      -4.0519      1.00000
      3      -2.2865      1.00000
      4      -1.5720      1.00000
      5       1.3042      1.00197
      6       1.6528      0.93054
      7       5.0795     -0.00000
      8       5.2665     -0.00000
      9       5.9138     -0.00000
     10       7.6493      0.00000
     11       9.0525      0.00000
     12       9.5073      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.0984      1.00000
      2      -4.0519      1.00000
      3      -2.2865      1.00000
      4      -1.5720      1.00000
      5       1.3042      1.00197
      6       1.6528      0.93054
      7       5.0795     -0.00000
      8       5.2665     -0.00000
      9       5.9138     -0.00000
     10       7.6493      0.00000
     11       9.0526      0.00000
     12       9.5073      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.4399      1.00000
      2      -5.3142      1.00000
      3      -2.0233      1.00000
      4       1.7015      0.78826
      5       2.6756     -0.00000
      6       2.8980     -0.00000
      7       4.2805     -0.00000
      8       4.9569     -0.00000
      9       6.4890     -0.00000
     10       7.4765      0.00000
     11       7.9078      0.00000
     12       8.8433      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.4399      1.00000
      2      -5.3142      1.00000
      3      -2.0233      1.00000
      4       1.7015      0.78826
      5       2.6756     -0.00000
      6       2.8980     -0.00000
      7       4.2805     -0.00000
      8       4.9569     -0.00000
      9       6.4890     -0.00000
     10       7.4765      0.00000
     11       7.9078      0.00000
     12       8.8433      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.4399      1.00000
      2      -5.3142      1.00000
      3      -2.0233      1.00000
      4       1.7015      0.78826
      5       2.6756     -0.00000
      6       2.8981     -0.00000
      7       4.2805     -0.00000
      8       4.9569     -0.00000
      9       6.4890     -0.00000
     10       7.4765      0.00000
     11       7.9078      0.00000
     12       8.8433      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.8092      1.00000
      2      -2.7212      1.00000
      3      -1.4993      1.00000
      4       0.2758      1.00000
      5       1.0151      1.00000
      6       1.9035      0.07075
      7       3.7456     -0.00000
      8       4.3834     -0.00000
      9       4.7836     -0.00000
     10       7.0598     -0.00000
     11       7.5194      0.00000
     12       8.6844      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8092      1.00000
      2      -2.7212      1.00000
      3      -1.4993      1.00000
      4       0.2758      1.00000
      5       1.0151      1.00000
      6       1.9035      0.07075
      7       3.7456     -0.00000
      8       4.3834     -0.00000
      9       4.7836     -0.00000
     10       7.0598     -0.00000
     11       7.5194      0.00000
     12       8.6844      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8092      1.00000
      2      -2.7212      1.00000
      3      -1.4993      1.00000
      4       0.2758      1.00000
      5       1.0151      1.00000
      6       1.9035      0.07075
      7       3.7456     -0.00000
      8       4.3834     -0.00000
      9       4.7836     -0.00000
     10       7.0598     -0.00000
     11       7.5194      0.00000
     12       8.6844      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.8092      1.00000
      2      -2.7212      1.00000
      3      -1.4993      1.00000
      4       0.2758      1.00000
      5       1.0151      1.00000
      6       1.9035      0.07075
      7       3.7456     -0.00000
      8       4.3834     -0.00000
      9       4.7836     -0.00000
     10       7.0598     -0.00000
     11       7.5194      0.00000
     12       8.6844      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8092      1.00000
      2      -2.7212      1.00000
      3      -1.4993      1.00000
      4       0.2758      1.00000
      5       1.0151      1.00000
      6       1.9035      0.07075
      7       3.7456     -0.00000
      8       4.3834     -0.00000
      9       4.7836     -0.00000
     10       7.0598     -0.00000
     11       7.5194      0.00000
     12       8.6844      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8092      1.00000
      2      -2.7212      1.00000
      3      -1.4993      1.00000
      4       0.2758      1.00000
      5       1.0151      1.00000
      6       1.9035      0.07075
      7       3.7456     -0.00000
      8       4.3834     -0.00000
      9       4.7836     -0.00000
     10       7.0598     -0.00000
     11       7.5194      0.00000
     12       8.6844      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8685      1.00000
      2      -1.8685      1.00000
      3      -1.7428      1.00000
      4      -0.4119      1.00000
      5       0.5810      1.00000
      6       0.5810      1.00000
      7       3.6830     -0.00000
      8       3.6830     -0.00000
      9       4.1496     -0.00000
     10       7.2317     -0.00000
     11       7.2317     -0.00000
     12       7.2805     -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
  8.113  13.851  -0.000  -0.001  -0.000  -0.000  -0.004  -0.000
 13.851  23.642  -0.000  -0.003  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.001  -0.003   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.797   0.000   0.000
 -0.004  -0.007   0.000   5.474   0.000   0.000  15.805   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.797
 pseudopotential strength for first ion, spin component:           2
  8.113  13.851  -0.000  -0.001  -0.000  -0.000  -0.004  -0.000
 13.851  23.642  -0.000  -0.003  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.001  -0.003   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.797   0.000   0.000
 -0.004  -0.007   0.000   5.474   0.000   0.000  15.805   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.797
 total augmentation occupancy for first ion, spin component:           1
116.549 -62.247  -0.000  -0.251   0.000   0.000   0.005  -0.000
-62.247  33.246   0.000   0.124  -0.000  -0.000  -0.001   0.000
 -0.000   0.000   2.100  -0.000  -0.000  -0.326  -0.000   0.000
 -0.251   0.124  -0.000   1.725  -0.000  -0.000  -0.265   0.000
  0.000  -0.000  -0.000  -0.000   2.100   0.000   0.000  -0.326
  0.000  -0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
  0.005  -0.001  -0.000  -0.265   0.000   0.000   0.041  -0.000
 -0.000   0.000   0.000   0.000  -0.326  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.006  -0.003   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.003   0.002  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     41.0003: real time     41.2887
    FORNL :  cpu time      0.2597: real time      0.2635
    FORCOR:  cpu time      1.7798: real time      1.7903
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.773E-06 0.430E-06 0.120E+03   -.923E-13 -.547E-13 -.119E+03   -.678E-06 -.574E-06 -.100E+01
   -.308E-06 -.175E-06 0.736E-05   0.132E-12 0.829E-13 0.000E+00   0.205E-06 0.131E-06 -.293E-05
   0.758E-07 -.133E-06 -.120E+03   -.450E-13 -.287E-13 0.119E+03   -.987E-07 0.329E-06 0.100E+01
 -----------------------------------------------------------------------------------------------
   0.181E-05 0.840E-06 0.271E-04   -.554E-14 -.486E-15 0.000E+00   -.572E-06 -.115E-06 -.158E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000000     -0.278427
      2.85746      1.64976      2.33311         0.000001      0.000000     -0.000043
      0.00000      0.00000      4.66621        -0.000001     -0.000000      0.278469
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.000012


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -7.98552298 eV

  energy  without entropy=       -7.97043085  energy(sigma->0) =       -7.98049227
 


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


    POTLOK:  cpu time      1.7599: real time      1.7707


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.374E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      0.9311: real time      1.1533
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0239: real time      0.0240
    POTLOK:  cpu time      1.7767: real time      1.7879
    EDDIAG:  cpu time     72.4261: real time     73.0255
    CHARGE:  cpu time      0.0979: real time      0.0989
 writing wavefunctions
     LOOP+:  cpu time   2126.9941: real time   2144.1456


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


    POTLOK:  cpu time      0.5550: real time      0.5601
    SETDIJ:  cpu time      1.2208: real time      1.2261
    TRIAL :  cpu time     72.1938: real time     72.7966
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0981: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     74.0729: real time     74.6879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3400298E-03  (-0.1687021E-02)
 number of electron       9.0000000 magnetization       0.0015626
 augmentation part       -0.0022827 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       159.46813876
  -Hartree energ DENC   =      -326.31975390
  -exchange      EXHF   =        19.65704517
  -V(xc)+E(xc)   XCENC  =       -50.24575287
  PAW double counting   =     61937.75313594   -61877.17846170
  entropy T*S    EENTRO =        -0.01372558
  eigenvalues    EBANDS =       -32.33226128
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98585305 eV

  energy without entropy =       -7.97212747  energy(sigma->0) =       -7.98127785
  exchange ACFDT corr.  =        -0.01757931  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5546: real time      0.5594
    SETDIJ:  cpu time      1.2211: real time      1.2271
    TRIAL :  cpu time     72.2359: real time     72.8337
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0979: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     74.1119: real time     74.7214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1353459E-02  (-0.1305847E-02)
 number of electron       9.0000000 magnetization       0.0016454
 augmentation part       -0.0022838 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       159.46813876
  -Hartree energ DENC   =      -326.14260918
  -exchange      EXHF   =        19.65531594
  -V(xc)+E(xc)   XCENC  =       -50.24639524
  PAW double counting   =     61930.29526076   -61869.72058665
  entropy T*S    EENTRO =        -0.01359248
  eigenvalues    EBANDS =       -32.50850153
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98720651 eV

  energy without entropy =       -7.97361403  energy(sigma->0) =       -7.98267568
  exchange ACFDT corr.  =        -0.01743744  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5553: real time      0.5604
    SETDIJ:  cpu time      1.2196: real time      1.2249
    TRIAL :  cpu time     72.3476: real time     72.9451
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0985: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     74.2233: real time     74.8322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9565587E-03  (-0.6812634E-03)
 number of electron       9.0000000 magnetization       0.0017482
 augmentation part       -0.0022847 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       159.46813876
  -Hartree energ DENC   =      -325.97538529
  -exchange      EXHF   =        19.65353137
  -V(xc)+E(xc)   XCENC  =       -50.24705363
  PAW double counting   =     61924.61251076   -61864.03783086
  entropy T*S    EENTRO =        -0.01348965
  eigenvalues    EBANDS =       -32.67437792
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98816306 eV

  energy without entropy =       -7.97467342  energy(sigma->0) =       -7.98366651
  exchange ACFDT corr.  =        -0.01727717  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5544: real time      0.5593
    SETDIJ:  cpu time      1.2099: real time      1.2159
    TRIAL :  cpu time     72.3272: real time     72.9249
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0977: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time     74.1915: real time     74.8016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4869736E-03  (-0.3392680E-03)
 number of electron       9.0000000 magnetization       0.0018656
 augmentation part       -0.0022862 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       159.46813876
  -Hartree energ DENC   =      -325.91261157
  -exchange      EXHF   =        19.65262569
  -V(xc)+E(xc)   XCENC  =       -50.24741942
  PAW double counting   =     61923.06441060   -61862.48978587
  entropy T*S    EENTRO =        -0.01342367
  eigenvalues    EBANDS =       -32.73641480
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98865004 eV

  energy without entropy =       -7.97522637  energy(sigma->0) =       -7.98417548
  exchange ACFDT corr.  =        -0.01716123  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5546: real time      0.5594
    SETDIJ:  cpu time      1.2233: real time      1.2290
    TRIAL :  cpu time     72.3285: real time     72.9279
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0984: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     74.2074: real time     74.8182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2397545E-03  (-0.1714179E-03)
 number of electron       9.0000000 magnetization       0.0019953
 augmentation part       -0.0022878 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       159.46813876
  -Hartree energ DENC   =      -325.93849418
  -exchange      EXHF   =        19.65261085
  -V(xc)+E(xc)   XCENC  =       -50.24748113
  PAW double counting   =     61926.15972521   -61865.58516930
  entropy T*S    EENTRO =        -0.01337958
  eigenvalues    EBANDS =       -32.71069256
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98888979 eV

  energy without entropy =       -7.97551021  energy(sigma->0) =       -7.98442993
  exchange ACFDT corr.  =        -0.01709501  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5544: real time      0.5594
    SETDIJ:  cpu time      1.2078: real time      1.2131
    TRIAL :  cpu time     72.1752: real time     72.7732
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.0984: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     74.0380: real time     74.6474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1240152E-03  (-0.8992399E-04)
 number of electron       9.0000000 magnetization       0.0021356
 augmentation part       -0.0022882 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       159.46813876
  -Hartree energ DENC   =      -325.98939764
  -exchange      EXHF   =        19.65303298
  -V(xc)+E(xc)   XCENC  =       -50.24738702
  PAW double counting   =     61933.16018014   -61872.58568297
  entropy T*S    EENTRO =        -0.01334159
  eigenvalues    EBANDS =       -32.66041469
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98901381 eV

  energy without entropy =       -7.97567221  energy(sigma->0) =       -7.98456661
  exchange ACFDT corr.  =        -0.01705618  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5550: real time      0.5598
    SETDIJ:  cpu time      1.2281: real time      1.2337
    TRIAL :  cpu time     72.2805: real time     72.8864
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0982: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     74.1641: real time     74.7814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6487973E-04  (-0.4647384E-04)
 number of electron       9.0000000 magnetization       0.0022861
 augmentation part       -0.0022875 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       159.46813876
  -Hartree energ DENC   =      -326.02105178
  -exchange      EXHF   =        19.65347055
  -V(xc)+E(xc)   XCENC  =       -50.24727688
  PAW double counting   =     61943.32320268   -61882.74875946
  entropy T*S    EENTRO =        -0.01330250
  eigenvalues    EBANDS =       -32.62935719
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98907869 eV

  energy without entropy =       -7.97577618  energy(sigma->0) =       -7.98464452
  exchange ACFDT corr.  =        -0.01702270  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5546: real time      0.5597
    SETDIJ:  cpu time      1.2104: real time      1.2158
    TRIAL :  cpu time     72.2543: real time     72.8539
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0977: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time     74.1193: real time     74.7304

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3571783E-04  (-0.3014313E-04)
 number of electron       9.0000000 magnetization       0.0024475
 augmentation part       -0.0022860 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       159.46813876
  -Hartree energ DENC   =      -326.02612252
  -exchange      EXHF   =        19.65374754
  -V(xc)+E(xc)   XCENC  =       -50.24721964
  PAW double counting   =     61953.95103952   -61893.37660070
  entropy T*S    EENTRO =        -0.01326270
  eigenvalues    EBANDS =       -32.62469108
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98911440 eV

  energy without entropy =       -7.97585170  energy(sigma->0) =       -7.98469350
  exchange ACFDT corr.  =        -0.01698545  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5546: real time      0.5596
    SETDIJ:  cpu time      1.2298: real time      1.2352
    TRIAL :  cpu time     72.3070: real time     72.9085
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0980: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     74.1917: real time     74.8048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2441146E-04  (-0.1921077E-04)
 number of electron       9.0000000 magnetization       0.0026202
 augmentation part       -0.0022836 magnetization       0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       159.46813876
  -Hartree energ DENC   =      -326.01726635
  -exchange      EXHF   =        19.65387417
  -V(xc)+E(xc)   XCENC  =       -50.24721340
  PAW double counting   =     61963.65811322   -61903.08369178
  entropy T*S    EENTRO =        -0.01322518
  eigenvalues    EBANDS =       -32.63372695
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98913882 eV

  energy without entropy =       -7.97591364  energy(sigma->0) =       -7.98473042
  exchange ACFDT corr.  =        -0.01694586  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5557: real time      0.5605
    SETDIJ:  cpu time      1.2109: real time      1.2165
    TRIAL :  cpu time     72.3035: real time     72.9041
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0982: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     74.1708: real time     74.7827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1527523E-04  (-0.1094941E-04)
 number of electron       9.0000000 magnetization       0.0028050
 augmentation part       -0.0022807 magnetization       0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       159.46813876
  -Hartree energ DENC   =      -326.00821437
  -exchange      EXHF   =        19.65393089
  -V(xc)+E(xc)   XCENC  =       -50.24722813
  PAW double counting   =     61971.88925900   -61911.31484486
  entropy T*S    EENTRO =        -0.01319191
  eigenvalues    EBANDS =       -32.64286641
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98915409 eV

  energy without entropy =       -7.97596218  energy(sigma->0) =       -7.98475679
  exchange ACFDT corr.  =        -0.01690849  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5586: real time      0.5637
    SETDIJ:  cpu time      1.2287: real time      1.2341
    TRIAL :  cpu time     72.3339: real time     72.9353
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     72.3571: real time     72.9618
    CHARGE:  cpu time      0.0979: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time    146.5786: real time    147.7961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8786919E-05  (-0.6259811E-05)
 number of electron       9.0000000 magnetization       0.0030029
 augmentation part       -0.0022774 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       159.46813876
  -Hartree energ DENC   =      -326.00492011
  -exchange      EXHF   =        19.65403649
  -V(xc)+E(xc)   XCENC  =       -50.24724236
  PAW double counting   =     61978.71343293   -61918.13899544
  entropy T*S    EENTRO =        -0.01316304
  eigenvalues    EBANDS =       -32.64625898
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98916288 eV

  energy without entropy =       -7.97599984  energy(sigma->0) =       -7.98477520
  exchange ACFDT corr.  =        -0.01687606  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9771


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2316       2 -71.2737       3 -71.2382
 
 
 
 E-fermi :   1.7925     XC(G=0):  -4.3920     alpha+bet : -7.1006

 Fermi energy:         1.7925210412

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8960      1.00000
      2      -9.7898      1.00000
      3      -6.5229      1.00000
      4      -2.3621      1.00000
      5       2.3985     -0.00008
      6       4.9000     -0.00000
      7       5.2582     -0.00000
      8       9.1393      0.00000
      9       9.4321      0.00000
     10      14.8963      0.00000
     11      14.8967      0.00000
     12      15.0156      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5245      1.00000
      2      -9.4173      1.00000
      3      -6.1466      1.00000
      4      -1.9930      1.00000
      5       2.7137     -0.00000
      6       5.2029     -0.00000
      7       5.5594     -0.00000
      8       9.3667      0.00000
      9       9.7006      0.00000
     10      10.9189      0.00000
     11      12.4550      0.00000
     12      12.7199      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.5245      1.00000
      2      -9.4173      1.00000
      3      -6.1466      1.00000
      4      -1.9930      1.00000
      5       2.7137     -0.00000
      6       5.2029     -0.00000
      7       5.5594     -0.00000
      8       9.3667      0.00000
      9       9.7006      0.00000
     10      10.9189      0.00000
     11      12.4550      0.00000
     12      12.7199      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.5245      1.00000
      2      -9.4173      1.00000
      3      -6.1466      1.00000
      4      -1.9930      1.00000
      5       2.7137     -0.00000
      6       5.2029     -0.00000
      7       5.5594     -0.00000
      8       9.3667      0.00000
      9       9.7006      0.00000
     10      10.9189      0.00000
     11      12.4550      0.00000
     12      12.7199      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4090      1.00000
      2      -8.2977      1.00000
      3      -5.0159      1.00000
      4      -0.8821      1.00000
      5       3.6194     -0.00000
      6       5.7901     -0.00000
      7       6.3204     -0.00000
      8       6.6594     -0.00000
      9       7.9565      0.00000
     10      10.1258      0.00000
     11      10.8067      0.00000
     12      11.0056      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.4090      1.00000
      2      -8.2977      1.00000
      3      -5.0159      1.00000
      4      -0.8821      1.00000
      5       3.6194     -0.00000
      6       5.7901     -0.00000
      7       6.3204     -0.00000
      8       6.6594     -0.00000
      9       7.9565      0.00000
     10      10.1258      0.00000
     11      10.8067      0.00000
     12      11.0056      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.4090      1.00000
      2      -8.2977      1.00000
      3      -5.0159      1.00000
      4      -0.8821      1.00000
      5       3.6194     -0.00000
      6       5.7901     -0.00000
      7       6.3204     -0.00000
      8       6.6594     -0.00000
      9       7.9565      0.00000
     10      10.1258      0.00000
     11      10.8067      0.00000
     12      11.0056      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5447      1.00000
      2      -6.4254      1.00000
      3      -3.1428      1.00000
      4       0.7622      1.00000
      5       1.7714      0.58778
      6       3.6310     -0.00000
      7       5.3622     -0.00000
      8       6.5911     -0.00000
      9       7.7342      0.00000
     10       7.9984      0.00000
     11       9.8499      0.00000
     12      10.0370      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5447      1.00000
      2      -6.4254      1.00000
      3      -3.1428      1.00000
      4       0.7622      1.00000
      5       1.7714      0.58777
      6       3.6310     -0.00000
      7       5.3622     -0.00000
      8       6.5911     -0.00000
      9       7.7342      0.00000
     10       7.9984      0.00000
     11       9.8499      0.00000
     12      10.0370      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5447      1.00000
      2      -6.4254      1.00000
      3      -3.1428      1.00000
      4       0.7622      1.00000
      5       1.7714      0.58777
      6       3.6310     -0.00000
      7       5.3622     -0.00000
      8       6.5911     -0.00000
      9       7.7342      0.00000
     10       7.9984      0.00000
     11       9.8499      0.00000
     12      10.0370      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9247      1.00000
      2      -3.8161      1.00000
      3      -2.5996      1.00000
      4      -0.7658      1.00000
      5       0.0596      1.00000
      6       2.8580     -0.00000
      7       3.6238     -0.00000
      8       6.4727     -0.00000
      9       7.6117      0.00000
     10       9.2685      0.00000
     11       9.6012      0.00000
     12      10.9607      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9247      1.00000
      2      -3.8161      1.00000
      3      -2.5996      1.00000
      4      -0.7657      1.00000
      5       0.0596      1.00000
      6       2.8580     -0.00000
      7       3.6238     -0.00000
      8       6.4727     -0.00000
      9       7.6117      0.00000
     10       9.2685      0.00000
     11       9.6012      0.00000
     12      10.9607      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9247      1.00000
      2      -3.8161      1.00000
      3      -2.5996      1.00000
      4      -0.7658      1.00000
      5       0.0596      1.00000
      6       2.8580     -0.00000
      7       3.6238     -0.00000
      8       6.4727     -0.00000
      9       7.6117      0.00000
     10       9.2685      0.00000
     11       9.6012      0.00000
     12      10.9607      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.7810      1.00000
      2      -8.6713      1.00000
      3      -5.3930      1.00000
      4      -1.2518      1.00000
      5       3.3335     -0.00000
      6       5.7866     -0.00000
      7       6.1493     -0.00000
      8       8.5329      0.00000
      9       8.7578      0.00000
     10       9.9866      0.00000
     11      10.2814      0.00000
     12      10.2965      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.7810      1.00000
      2      -8.6713      1.00000
      3      -5.3930      1.00000
      4      -1.2518      1.00000
      5       3.3335     -0.00000
      6       5.7866     -0.00000
      7       6.1493     -0.00000
      8       8.5329      0.00000
      9       8.7578      0.00000
     10       9.9866      0.00000
     11      10.2813      0.00000
     12      10.2965      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.7810      1.00000
      2      -8.6713      1.00000
      3      -5.3930      1.00000
      4      -1.2518      1.00000
      5       3.3335     -0.00000
      6       5.7866     -0.00000
      7       6.1493     -0.00000
      8       8.5329      0.00000
      9       8.7578      0.00000
     10       9.9866      0.00000
     11      10.2814      0.00000
     12      10.2965      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.2908      1.00000
      2      -7.1757      1.00000
      3      -3.8870      1.00000
      4       0.2102      1.00000
      5       3.8408     -0.00000
      6       4.7765     -0.00000
      7       6.0236     -0.00000
      8       6.7928     -0.00000
      9       7.2590      0.00000
     10       7.5217      0.00000
     11       8.7042      0.00000
     12       9.2191      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.2908      1.00000
      2      -7.1757      1.00000
      3      -3.8870      1.00000
      4       0.2102      1.00000
      5       3.8408     -0.00000
      6       4.7765     -0.00000
      7       6.0236     -0.00000
      8       6.7928     -0.00000
      9       7.2590      0.00000
     10       7.5217      0.00000
     11       8.7042      0.00000
     12       9.2191      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.2908      1.00000
      2      -7.1757      1.00000
      3      -3.8870      1.00000
      4       0.2102      1.00000
      5       3.8408     -0.00000
      6       4.7765     -0.00000
      7       6.0236     -0.00000
      8       6.7928     -0.00000
      9       7.2590      0.00000
     10       7.5217      0.00000
     11       8.7042      0.00000
     12       9.2191      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.2908      1.00000
      2      -7.1757      1.00000
      3      -3.8870      1.00000
      4       0.2102      1.00000
      5       3.8408     -0.00000
      6       4.7765     -0.00000
      7       6.0236     -0.00000
      8       6.7928     -0.00000
      9       7.2590      0.00000
     10       7.5217      0.00000
     11       8.7042      0.00000
     12       9.2191      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.2908      1.00000
      2      -7.1757      1.00000
      3      -3.8870      1.00000
      4       0.2102      1.00000
      5       3.8408     -0.00000
      6       4.7765     -0.00000
      7       6.0236     -0.00000
      8       6.7928     -0.00000
      9       7.2590      0.00000
     10       7.5217      0.00000
     11       8.7042      0.00000
     12       9.2191      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.2908      1.00000
      2      -7.1757      1.00000
      3      -3.8870      1.00000
      4       0.2102      1.00000
      5       3.8408     -0.00000
      6       4.7765     -0.00000
      7       6.0236     -0.00000
      8       6.7928     -0.00000
      9       7.2590      0.00000
     10       7.5217      0.00000
     11       8.7042      0.00000
     12       9.2191      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -7.0460      1.00000
      2      -4.9280      1.00000
      3      -1.7302      1.00000
      4      -0.2445      1.00000
      5       1.8440      0.28840
      6       2.5487     -0.00000
      7       4.8783     -0.00000
      8       5.9666     -0.00000
      9       6.7185     -0.00000
     10       8.0778      0.00000
     11       8.5353      0.00000
     12       9.0682      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.0460      1.00000
      2      -4.9280      1.00000
      3      -1.7302      1.00000
      4      -0.2445      1.00000
      5       1.8440      0.28840
      6       2.5487     -0.00000
      7       4.8783     -0.00000
      8       5.9666     -0.00000
      9       6.7185     -0.00000
     10       8.0778      0.00000
     11       8.5353      0.00000
     12       9.0682      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0460      1.00000
      2      -4.9280      1.00000
      3      -1.7302      1.00000
      4      -0.2445      1.00000
      5       1.8440      0.28840
      6       2.5487     -0.00000
      7       4.8783     -0.00000
      8       5.9666     -0.00000
      9       6.7185     -0.00000
     10       8.0778      0.00000
     11       8.5353      0.00000
     12       9.0682      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -7.0460      1.00000
      2      -4.9280      1.00000
      3      -1.7302      1.00000
      4      -0.2445      1.00000
      5       1.8440      0.28840
      6       2.5487     -0.00000
      7       4.8783     -0.00000
      8       5.9666     -0.00000
      9       6.7185     -0.00000
     10       8.0778      0.00000
     11       8.5353      0.00000
     12       9.0682      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.0460      1.00000
      2      -4.9280      1.00000
      3      -1.7302      1.00000
      4      -0.2445      1.00000
      5       1.8440      0.28840
      6       2.5487     -0.00000
      7       4.8783     -0.00000
      8       5.9666     -0.00000
      9       6.7185     -0.00000
     10       8.0778      0.00000
     11       8.5353      0.00000
     12       9.0682      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0460      1.00000
      2      -4.9280      1.00000
      3      -1.7302      1.00000
      4      -0.2445      1.00000
      5       1.8440      0.28840
      6       2.5487     -0.00000
      7       4.8783     -0.00000
      8       5.9666     -0.00000
      9       6.7185     -0.00000
     10       8.0778      0.00000
     11       8.5353      0.00000
     12       9.0682      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -4.0756      1.00000
      2      -4.0291      1.00000
      3      -2.2736      1.00000
      4      -1.5628      1.00000
      5       1.2954      1.00125
      6       1.6350      0.98304
      7       5.0807     -0.00000
      8       5.2578     -0.00000
      9       5.9304     -0.00000
     10       7.6597      0.00000
     11       9.0337      0.00000
     12       9.4945      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.0756      1.00000
      2      -4.0291      1.00000
      3      -2.2736      1.00000
      4      -1.5628      1.00000
      5       1.2954      1.00125
      6       1.6350      0.98304
      7       5.0807     -0.00000
      8       5.2578     -0.00000
      9       5.9304     -0.00000
     10       7.6597      0.00000
     11       9.0337      0.00000
     12       9.4945      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.0756      1.00000
      2      -4.0291      1.00000
      3      -2.2736      1.00000
      4      -1.5628      1.00000
      5       1.2954      1.00125
      6       1.6350      0.98304
      7       5.0807     -0.00000
      8       5.2578     -0.00000
      9       5.9304     -0.00000
     10       7.6597      0.00000
     11       9.0337      0.00000
     12       9.4945      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.4186      1.00000
      2      -5.3036      1.00000
      3      -2.0366      1.00000
      4       1.7017      0.83543
      5       2.6987     -0.00000
      6       2.9144     -0.00000
      7       4.2938     -0.00000
      8       4.9660     -0.00000
      9       6.4707     -0.00000
     10       7.4657      0.00000
     11       7.8936      0.00000
     12       8.8396      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.4186      1.00000
      2      -5.3036      1.00000
      3      -2.0366      1.00000
      4       1.7017      0.83543
      5       2.6987     -0.00000
      6       2.9144     -0.00000
      7       4.2938     -0.00000
      8       4.9660     -0.00000
      9       6.4707     -0.00000
     10       7.4657      0.00000
     11       7.8936      0.00000
     12       8.8396      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.4186      1.00000
      2      -5.3036      1.00000
      3      -2.0366      1.00000
      4       1.7017      0.83543
      5       2.6987     -0.00000
      6       2.9144     -0.00000
      7       4.2938     -0.00000
      8       4.9660     -0.00000
      9       6.4707     -0.00000
     10       7.4657      0.00000
     11       7.8936      0.00000
     12       8.8396      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.7868      1.00000
      2      -2.7097      1.00000
      3      -1.4766      1.00000
      4       0.2751      1.00000
      5       1.0199      1.00000
      6       1.9205      0.05966
      7       3.7448     -0.00000
      8       4.3829     -0.00000
      9       4.7765     -0.00000
     10       7.0490     -0.00000
     11       7.5088      0.00000
     12       8.6693      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.7868      1.00000
      2      -2.7097      1.00000
      3      -1.4766      1.00000
      4       0.2751      1.00000
      5       1.0199      1.00000
      6       1.9205      0.05966
      7       3.7448     -0.00000
      8       4.3829     -0.00000
      9       4.7765     -0.00000
     10       7.0490     -0.00000
     11       7.5088      0.00000
     12       8.6693      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7868      1.00000
      2      -2.7097      1.00000
      3      -1.4766      1.00000
      4       0.2751      1.00000
      5       1.0199      1.00000
      6       1.9205      0.05966
      7       3.7448     -0.00000
      8       4.3829     -0.00000
      9       4.7765     -0.00000
     10       7.0490     -0.00000
     11       7.5088      0.00000
     12       8.6693      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.7868      1.00000
      2      -2.7097      1.00000
      3      -1.4766      1.00000
      4       0.2751      1.00000
      5       1.0199      1.00000
      6       1.9205      0.05966
      7       3.7448     -0.00000
      8       4.3829     -0.00000
      9       4.7765     -0.00000
     10       7.0490     -0.00000
     11       7.5088      0.00000
     12       8.6693      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.7868      1.00000
      2      -2.7097      1.00000
      3      -1.4766      1.00000
      4       0.2751      1.00000
      5       1.0199      1.00000
      6       1.9205      0.05966
      7       3.7448     -0.00000
      8       4.3829     -0.00000
      9       4.7765     -0.00000
     10       7.0490     -0.00000
     11       7.5088      0.00000
     12       8.6693      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7868      1.00000
      2      -2.7097      1.00000
      3      -1.4766      1.00000
      4       0.2751      1.00000
      5       1.0199      1.00000
      6       1.9205      0.05966
      7       3.7448     -0.00000
      8       4.3829     -0.00000
      9       4.7765     -0.00000
     10       7.0490     -0.00000
     11       7.5088      0.00000
     12       8.6693      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8514      1.00000
      2      -1.8397      1.00000
      3      -1.7186      1.00000
      4      -0.3959      1.00000
      5       0.5868      1.00000
      6       0.5922      1.00000
      7       3.6696     -0.00000
      8       3.6779     -0.00000
      9       4.1290     -0.00000
     10       7.2247     -0.00000
     11       7.2299     -0.00000
     12       7.2696      0.00000
 Fermi energy:         1.7925210412

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8939      1.00000
      2      -9.7877      1.00000
      3      -6.5213      1.00000
      4      -2.3602      1.00000
      5       2.3994     -0.00008
      6       4.9003     -0.00000
      7       5.2586     -0.00000
      8       9.1399      0.00000
      9       9.4325      0.00000
     10      14.8979      0.00000
     11      14.9068      0.00000
     12      15.0171      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5224      1.00000
      2      -9.4152      1.00000
      3      -6.1451      1.00000
      4      -1.9911      1.00000
      5       2.7146     -0.00000
      6       5.2033     -0.00000
      7       5.5597     -0.00000
      8       9.3674      0.00000
      9       9.7010      0.00000
     10      10.9207      0.00000
     11      12.4568      0.00000
     12      12.7216      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.5224      1.00000
      2      -9.4152      1.00000
      3      -6.1451      1.00000
      4      -1.9911      1.00000
      5       2.7146     -0.00000
      6       5.2033     -0.00000
      7       5.5597     -0.00000
      8       9.3674      0.00000
      9       9.7010      0.00000
     10      10.9207      0.00000
     11      12.4568      0.00000
     12      12.7216      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.5224      1.00000
      2      -9.4152      1.00000
      3      -6.1451      1.00000
      4      -1.9911      1.00000
      5       2.7146     -0.00000
      6       5.2033     -0.00000
      7       5.5597     -0.00000
      8       9.3674      0.00000
      9       9.7010      0.00000
     10      10.9207      0.00000
     11      12.4568      0.00000
     12      12.7216      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4068      1.00000
      2      -8.2955      1.00000
      3      -5.0143      1.00000
      4      -0.8801      1.00000
      5       3.6205     -0.00000
      6       5.7916     -0.00000
      7       6.3211     -0.00000
      8       6.6604     -0.00000
      9       7.9589      0.00000
     10      10.1267      0.00000
     11      10.8065      0.00000
     12      11.0075      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.4068      1.00000
      2      -8.2955      1.00000
      3      -5.0143      1.00000
      4      -0.8801      1.00000
      5       3.6205     -0.00000
      6       5.7916     -0.00000
      7       6.3211     -0.00000
      8       6.6604     -0.00000
      9       7.9589      0.00000
     10      10.1267      0.00000
     11      10.8065      0.00000
     12      11.0075      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.4068      1.00000
      2      -8.2955      1.00000
      3      -5.0143      1.00000
      4      -0.8801      1.00000
      5       3.6205     -0.00000
      6       5.7916     -0.00000
      7       6.3211     -0.00000
      8       6.6604     -0.00000
      9       7.9589      0.00000
     10      10.1267      0.00000
     11      10.8065      0.00000
     12      11.0075      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5423      1.00000
      2      -6.4229      1.00000
      3      -3.1411      1.00000
      4       0.7644      1.00000
      5       1.7744      0.57897
      6       3.6339     -0.00000
      7       5.3631     -0.00000
      8       6.5928     -0.00000
      9       7.7347      0.00000
     10       7.9987      0.00000
     11       9.8519      0.00000
     12      10.0386      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5423      1.00000
      2      -6.4229      1.00000
      3      -3.1411      1.00000
      4       0.7644      1.00000
      5       1.7744      0.57898
      6       3.6339     -0.00000
      7       5.3631     -0.00000
      8       6.5928     -0.00000
      9       7.7347      0.00000
     10       7.9987      0.00000
     11       9.8519      0.00000
     12      10.0386      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5423      1.00000
      2      -6.4229      1.00000
      3      -3.1411      1.00000
      4       0.7644      1.00000
      5       1.7744      0.57898
      6       3.6339     -0.00000
      7       5.3631     -0.00000
      8       6.5928     -0.00000
      9       7.7347      0.00000
     10       7.9987      0.00000
     11       9.8519      0.00000
     12      10.0386      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9220      1.00000
      2      -3.8133      1.00000
      3      -2.5967      1.00000
      4      -0.7633      1.00000
      5       0.0623      1.00000
      6       2.8599     -0.00000
      7       3.6257     -0.00000
      8       6.4744     -0.00000
      9       7.6127      0.00000
     10       9.2706      0.00000
     11       9.6023      0.00000
     12      10.9625      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9220      1.00000
      2      -3.8133      1.00000
      3      -2.5967      1.00000
      4      -0.7633      1.00000
      5       0.0623      1.00000
      6       2.8599     -0.00000
      7       3.6257     -0.00000
      8       6.4744     -0.00000
      9       7.6127      0.00000
     10       9.2706      0.00000
     11       9.6023      0.00000
     12      10.9625      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9220      1.00000
      2      -3.8133      1.00000
      3      -2.5967      1.00000
      4      -0.7633      1.00000
      5       0.0623      1.00000
      6       2.8599     -0.00000
      7       3.6257     -0.00000
      8       6.4744     -0.00000
      9       7.6127      0.00000
     10       9.2706      0.00000
     11       9.6023      0.00000
     12      10.9625      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.7789      1.00000
      2      -8.6691      1.00000
      3      -5.3913      1.00000
      4      -1.2498      1.00000
      5       3.3344     -0.00000
      6       5.7871     -0.00000
      7       6.1497     -0.00000
      8       8.5349      0.00000
      9       8.7600      0.00000
     10       9.9879      0.00000
     11      10.2824      0.00000
     12      10.2981      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.7789      1.00000
      2      -8.6691      1.00000
      3      -5.3913      1.00000
      4      -1.2498      1.00000
      5       3.3344     -0.00000
      6       5.7871     -0.00000
      7       6.1497     -0.00000
      8       8.5349      0.00000
      9       8.7600      0.00000
     10       9.9879      0.00000
     11      10.2824      0.00000
     12      10.2981      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.7789      1.00000
      2      -8.6691      1.00000
      3      -5.3913      1.00000
      4      -1.2498      1.00000
      5       3.3344     -0.00000
      6       5.7871     -0.00000
      7       6.1497     -0.00000
      8       8.5349      0.00000
      9       8.7600      0.00000
     10       9.9879      0.00000
     11      10.2824      0.00000
     12      10.2981      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.2885      1.00000
      2      -7.1733      1.00000
      3      -3.8853      1.00000
      4       0.2123      1.00000
      5       3.8435     -0.00000
      6       4.7778     -0.00000
      7       6.0262     -0.00000
      8       6.7943     -0.00000
      9       7.2598      0.00000
     10       7.5225      0.00000
     11       8.7061      0.00000
     12       9.2208      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.2885      1.00000
      2      -7.1733      1.00000
      3      -3.8853      1.00000
      4       0.2123      1.00000
      5       3.8435     -0.00000
      6       4.7778     -0.00000
      7       6.0262     -0.00000
      8       6.7943     -0.00000
      9       7.2598      0.00000
     10       7.5225      0.00000
     11       8.7061      0.00000
     12       9.2208      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.2885      1.00000
      2      -7.1733      1.00000
      3      -3.8853      1.00000
      4       0.2123      1.00000
      5       3.8435     -0.00000
      6       4.7778     -0.00000
      7       6.0262     -0.00000
      8       6.7943     -0.00000
      9       7.2598      0.00000
     10       7.5225      0.00000
     11       8.7061      0.00000
     12       9.2208      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.2885      1.00000
      2      -7.1733      1.00000
      3      -3.8853      1.00000
      4       0.2123      1.00000
      5       3.8435     -0.00000
      6       4.7778     -0.00000
      7       6.0262     -0.00000
      8       6.7943     -0.00000
      9       7.2598      0.00000
     10       7.5225      0.00000
     11       8.7061      0.00000
     12       9.2208      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.2885      1.00000
      2      -7.1733      1.00000
      3      -3.8853      1.00000
      4       0.2123      1.00000
      5       3.8435     -0.00000
      6       4.7778     -0.00000
      7       6.0262     -0.00000
      8       6.7943     -0.00000
      9       7.2598      0.00000
     10       7.5225      0.00000
     11       8.7061      0.00000
     12       9.2208      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.2885      1.00000
      2      -7.1733      1.00000
      3      -3.8853      1.00000
      4       0.2123      1.00000
      5       3.8435     -0.00000
      6       4.7778     -0.00000
      7       6.0262     -0.00000
      8       6.7943     -0.00000
      9       7.2598      0.00000
     10       7.5225      0.00000
     11       8.7061      0.00000
     12       9.2208      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -7.0434      1.00000
      2      -4.9254      1.00000
      3      -1.7284      1.00000
      4      -0.2414      1.00000
      5       1.8473      0.27988
      6       2.5507     -0.00000
      7       4.8801     -0.00000
      8       5.9687     -0.00000
      9       6.7198     -0.00000
     10       8.0798      0.00000
     11       8.5366      0.00000
     12       9.0686      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.0434      1.00000
      2      -4.9254      1.00000
      3      -1.7284      1.00000
      4      -0.2414      1.00000
      5       1.8473      0.27988
      6       2.5507     -0.00000
      7       4.8801     -0.00000
      8       5.9687     -0.00000
      9       6.7198     -0.00000
     10       8.0798      0.00000
     11       8.5366      0.00000
     12       9.0686      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0434      1.00000
      2      -4.9254      1.00000
      3      -1.7284      1.00000
      4      -0.2414      1.00000
      5       1.8473      0.27988
      6       2.5507     -0.00000
      7       4.8801     -0.00000
      8       5.9687     -0.00000
      9       6.7198     -0.00000
     10       8.0798      0.00000
     11       8.5366      0.00000
     12       9.0686      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -7.0434      1.00000
      2      -4.9254      1.00000
      3      -1.7284      1.00000
      4      -0.2414      1.00000
      5       1.8473      0.27988
      6       2.5507     -0.00000
      7       4.8801     -0.00000
      8       5.9687     -0.00000
      9       6.7198     -0.00000
     10       8.0798      0.00000
     11       8.5366      0.00000
     12       9.0686      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.0434      1.00000
      2      -4.9254      1.00000
      3      -1.7284      1.00000
      4      -0.2414      1.00000
      5       1.8473      0.27988
      6       2.5507     -0.00000
      7       4.8801     -0.00000
      8       5.9687     -0.00000
      9       6.7198     -0.00000
     10       8.0798      0.00000
     11       8.5366      0.00000
     12       9.0686      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0434      1.00000
      2      -4.9254      1.00000
      3      -1.7284      1.00000
      4      -0.2414      1.00000
      5       1.8473      0.27988
      6       2.5507     -0.00000
      7       4.8801     -0.00000
      8       5.9687     -0.00000
      9       6.7198     -0.00000
     10       8.0798      0.00000
     11       8.5366      0.00000
     12       9.0686      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -4.0730      1.00000
      2      -4.0261      1.00000
      3      -2.2706      1.00000
      4      -1.5599      1.00000
      5       1.2976      1.00129
      6       1.6366      0.98141
      7       5.0827     -0.00000
      8       5.2597     -0.00000
      9       5.9326     -0.00000
     10       7.6616      0.00000
     11       9.0347      0.00000
     12       9.4952      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.0730      1.00000
      2      -4.0261      1.00000
      3      -2.2706      1.00000
      4      -1.5599      1.00000
      5       1.2976      1.00129
      6       1.6366      0.98142
      7       5.0827     -0.00000
      8       5.2597     -0.00000
      9       5.9326     -0.00000
     10       7.6616      0.00000
     11       9.0347      0.00000
     12       9.4952      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.0730      1.00000
      2      -4.0261      1.00000
      3      -2.2706      1.00000
      4      -1.5599      1.00000
      5       1.2976      1.00129
      6       1.6366      0.98142
      7       5.0827     -0.00000
      8       5.2597     -0.00000
      9       5.9326     -0.00000
     10       7.6616      0.00000
     11       9.0347      0.00000
     12       9.4952      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.4161      1.00000
      2      -5.3011      1.00000
      3      -2.0348      1.00000
      4       1.7042      0.83021
      5       2.7018     -0.00000
      6       2.9169     -0.00000
      7       4.2964     -0.00000
      8       4.9684     -0.00000
      9       6.4717     -0.00000
     10       7.4673      0.00000
     11       7.8950      0.00000
     12       8.8401      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.4161      1.00000
      2      -5.3011      1.00000
      3      -2.0348      1.00000
      4       1.7042      0.83021
      5       2.7018     -0.00000
      6       2.9169     -0.00000
      7       4.2964     -0.00000
      8       4.9684     -0.00000
      9       6.4717     -0.00000
     10       7.4673      0.00000
     11       7.8950      0.00000
     12       8.8401      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.4161      1.00000
      2      -5.3011      1.00000
      3      -2.0348      1.00000
      4       1.7042      0.83021
      5       2.7018     -0.00000
      6       2.9169     -0.00000
      7       4.2964     -0.00000
      8       4.9684     -0.00000
      9       6.4717     -0.00000
     10       7.4673      0.00000
     11       7.8950      0.00000
     12       8.8401      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.7841      1.00000
      2      -2.7070      1.00000
      3      -1.4737      1.00000
      4       0.2774      1.00000
      5       1.0224      1.00000
      6       1.9234      0.05572
      7       3.7470     -0.00000
      8       4.3851     -0.00000
      9       4.7782     -0.00000
     10       7.0505     -0.00000
     11       7.5103      0.00000
     12       8.6702      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.7841      1.00000
      2      -2.7070      1.00000
      3      -1.4737      1.00000
      4       0.2774      1.00000
      5       1.0224      1.00000
      6       1.9234      0.05572
      7       3.7470     -0.00000
      8       4.3851     -0.00000
      9       4.7782     -0.00000
     10       7.0505     -0.00000
     11       7.5103      0.00000
     12       8.6702      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7841      1.00000
      2      -2.7070      1.00000
      3      -1.4737      1.00000
      4       0.2774      1.00000
      5       1.0224      1.00000
      6       1.9234      0.05571
      7       3.7470     -0.00000
      8       4.3851     -0.00000
      9       4.7782     -0.00000
     10       7.0505     -0.00000
     11       7.5103      0.00000
     12       8.6702      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.7841      1.00000
      2      -2.7070      1.00000
      3      -1.4737      1.00000
      4       0.2774      1.00000
      5       1.0224      1.00000
      6       1.9234      0.05571
      7       3.7470     -0.00000
      8       4.3851     -0.00000
      9       4.7782     -0.00000
     10       7.0505     -0.00000
     11       7.5103      0.00000
     12       8.6702      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.7841      1.00000
      2      -2.7070      1.00000
      3      -1.4737      1.00000
      4       0.2774      1.00000
      5       1.0224      1.00000
      6       1.9234      0.05572
      7       3.7470     -0.00000
      8       4.3851     -0.00000
      9       4.7782     -0.00000
     10       7.0505     -0.00000
     11       7.5103      0.00000
     12       8.6702      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7841      1.00000
      2      -2.7070      1.00000
      3      -1.4737      1.00000
      4       0.2774      1.00000
      5       1.0224      1.00000
      6       1.9234      0.05571
      7       3.7470     -0.00000
      8       4.3851     -0.00000
      9       4.7782     -0.00000
     10       7.0505     -0.00000
     11       7.5103      0.00000
     12       8.6702      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8487      1.00000
      2      -1.8370      1.00000
      3      -1.7154      1.00000
      4      -0.3930      1.00000
      5       0.5894      1.00000
      6       0.5948      1.00000
      7       3.6715     -0.00000
      8       3.6798     -0.00000
      9       4.1304     -0.00000
     10       7.2263     -0.00000
     11       7.2314     -0.00000
     12       7.2712      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
  8.113  13.851  -0.000  -0.001  -0.000  -0.000  -0.004  -0.000
 13.851  23.641  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.001  -0.002   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.797   0.000   0.000
 -0.004  -0.007   0.000   5.474   0.000   0.000  15.805   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.797
 pseudopotential strength for first ion, spin component:           2
  8.113  13.851  -0.000  -0.001  -0.000  -0.000  -0.004  -0.000
 13.851  23.641  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.001  -0.002   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.797   0.000   0.000
 -0.004  -0.007   0.000   5.474   0.000   0.000  15.805   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.797
 total augmentation occupancy for first ion, spin component:           1
116.525 -62.235  -0.000  -0.242   0.000   0.000   0.004  -0.000
-62.235  33.239   0.000   0.120  -0.000  -0.000  -0.001   0.000
 -0.000   0.000   2.101  -0.000  -0.000  -0.326   0.000   0.000
 -0.242   0.120  -0.000   1.728  -0.000  -0.000  -0.265   0.000
  0.000  -0.000  -0.000  -0.000   2.101   0.000   0.000  -0.326
  0.000  -0.000  -0.326  -0.000   0.000   0.051  -0.000  -0.000
  0.004  -0.001   0.000  -0.265   0.000  -0.000   0.041  -0.000
 -0.000   0.000   0.000   0.000  -0.326  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.029  -0.016   0.000  -0.001  -0.000  -0.000   0.000   0.000
 -0.016   0.008  -0.000   0.001   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000
 -0.001   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     40.9236: real time     41.2255
    FORNL :  cpu time      0.2585: real time      0.2622
    FORCOR:  cpu time      1.7793: real time      1.7895
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.290E-06 0.307E-06 0.120E+03   -.940E-13 -.545E-13 -.119E+03   -.333E-06 -.413E-06 -.101E+01
   -.109E-06 -.437E-08 -.198E+00   0.135E-12 0.794E-13 0.181E+00   -.751E-08 -.731E-07 0.605E-01
   -.309E-06 -.313E-06 -.120E+03   -.461E-13 -.254E-13 0.119E+03   0.526E-06 0.546E-06 0.937E+00
 -----------------------------------------------------------------------------------------------
   0.739E-06 0.490E-06 0.984E-02   -.554E-14 -.486E-15 0.000E+00   0.185E-06 0.596E-07 -.134E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000000     -0.294484
      2.85746      1.64976      2.33310         0.000001      0.000001      0.043153
      0.00000      0.00000      4.67965        -0.000001     -0.000000      0.251330
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001     -0.004149


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -7.98916288 eV

  energy  without entropy=       -7.97599984  energy(sigma->0) =       -7.98477520
 
 d Force = 0.3558645E-02[ 0.338E-02, 0.374E-02]  d Energy = 0.3639895E-02-0.813E-04
 d Force = 0.1602646E+01[ 0.160E+01, 0.161E+01]  d Ewald  = 0.1602647E+01-0.111E-05


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


    POTLOK:  cpu time      1.7795: real time      1.7904


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.314E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.9047
 eigenvalue spectrum of G is  2.9047


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


    WAVPRE:  cpu time      0.0046: real time      0.0567
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0268: real time      0.0269
    POTLOK:  cpu time      1.7792: real time      1.7901
    EDDIAG:  cpu time     72.2557: real time     72.8286
    CHARGE:  cpu time      0.1032: real time      0.1041
 writing wavefunctions
     LOOP+:  cpu time   1007.3371: real time   1015.9884


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


    POTLOK:  cpu time      0.5571: real time      0.5620
    SETDIJ:  cpu time      1.2149: real time      1.2202
    TRIAL :  cpu time     72.2767: real time     72.8478
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1038: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time     74.1574: real time     74.7408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1437022E-01  (-0.1142054E-01)
 number of electron       9.0000000 magnetization       0.0041988
 augmentation part       -0.0029510 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.28820801
  -Hartree energ DENC   =      -322.94807243
  -exchange      EXHF   =        19.62891895
  -V(xc)+E(xc)   XCENC  =       -50.25720665
  PAW double counting   =     61468.33075144   -61407.75385339
  entropy T*S    EENTRO =        -0.01065579
  eigenvalues    EBANDS =       -31.47856555
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.97478387 eV

  energy without entropy =       -7.96412808  energy(sigma->0) =       -7.97123194
  exchange ACFDT corr.  =        -0.01444785  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5548: real time      0.5594
    SETDIJ:  cpu time      1.2104: real time      1.2158
    TRIAL :  cpu time     72.4695: real time     73.0405
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1040: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     74.3411: real time     74.9231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9089250E-02  (-0.8549863E-02)
 number of electron       9.0000000 magnetization       0.0043621
 augmentation part       -0.0029347 magnetization       0.0000038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.28820801
  -Hartree energ DENC   =      -322.42716538
  -exchange      EXHF   =        19.62392795
  -V(xc)+E(xc)   XCENC  =       -50.25908432
  PAW double counting   =     61434.44607914   -61373.86916561
  entropy T*S    EENTRO =        -0.01043510
  eigenvalues    EBANDS =       -32.00191334
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98387312 eV

  energy without entropy =       -7.97343802  energy(sigma->0) =       -7.98039476
  exchange ACFDT corr.  =        -0.01424279  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5548: real time      0.5597
    SETDIJ:  cpu time      1.2107: real time      1.2159
    TRIAL :  cpu time     72.4569: real time     73.0300
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1037: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time     74.3285: real time     74.9127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6298679E-02  (-0.4672284E-02)
 number of electron       9.0000000 magnetization       0.0045746
 augmentation part       -0.0029092 magnetization       0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.28820801
  -Hartree energ DENC   =      -321.93671564
  -exchange      EXHF   =        19.61873165
  -V(xc)+E(xc)   XCENC  =       -50.26101766
  PAW double counting   =     61410.84730856   -61350.27042345
  entropy T*S    EENTRO =        -0.01029278
  eigenvalues    EBANDS =       -32.49172438
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.99017180 eV

  energy without entropy =       -7.97987902  energy(sigma->0) =       -7.98674087
  exchange ACFDT corr.  =        -0.01401651  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5556: real time      0.5607
    SETDIJ:  cpu time      1.2136: real time      1.2191
    TRIAL :  cpu time     72.1912: real time     72.7568
    CORREC:  cpu time      0.0019: real time      0.0022
    CHARGE:  cpu time      0.1041: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time     74.0670: real time     74.6444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3429154E-02  (-0.2444741E-02)
 number of electron       9.0000000 magnetization       0.0048243
 augmentation part       -0.0028821 magnetization       0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.28820801
  -Hartree energ DENC   =      -321.74782353
  -exchange      EXHF   =        19.61590588
  -V(xc)+E(xc)   XCENC  =       -50.26208531
  PAW double counting   =     61419.13888535   -61358.56212800
  entropy T*S    EENTRO =        -0.01023020
  eigenvalues    EBANDS =       -32.68016680
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.99360095 eV

  energy without entropy =       -7.98337075  energy(sigma->0) =       -7.99019089
  exchange ACFDT corr.  =        -0.01385818  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5550: real time      0.5597
    SETDIJ:  cpu time      1.2205: real time      1.2261
    TRIAL :  cpu time     72.2675: real time     72.8374
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1035: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time     74.1491: real time     74.7304

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1748633E-02  (-0.1217766E-02)
 number of electron       9.0000000 magnetization       0.0051006
 augmentation part       -0.0028577 magnetization       0.0000048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.28820801
  -Hartree energ DENC   =      -321.81532323
  -exchange      EXHF   =        19.61550408
  -V(xc)+E(xc)   XCENC  =       -50.26229435
  PAW double counting   =     61459.90830520   -61399.33175649
  entropy T*S    EENTRO =        -0.01021030
  eigenvalues    EBANDS =       -32.61365882
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.99534959 eV

  energy without entropy =       -7.98513929  energy(sigma->0) =       -7.99194615
  exchange ACFDT corr.  =        -0.01378079  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5556: real time      0.5605
    SETDIJ:  cpu time      1.2092: real time      1.2146
    TRIAL :  cpu time     72.2048: real time     72.7760
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1034: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time     74.0753: real time     74.6579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8910746E-03  (-0.6460309E-03)
 number of electron       9.0000000 magnetization       0.0053970
 augmentation part       -0.0028354 magnetization       0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.28820801
  -Hartree energ DENC   =      -321.95767715
  -exchange      EXHF   =        19.61631746
  -V(xc)+E(xc)   XCENC  =       -50.26206716
  PAW double counting   =     61522.91034383   -61462.33397021
  entropy T*S    EENTRO =        -0.01019890
  eigenvalues    EBANDS =       -32.47308135
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.99624066 eV

  energy without entropy =       -7.98604176  energy(sigma->0) =       -7.99284103
  exchange ACFDT corr.  =        -0.01375803  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5550: real time      0.5597
    SETDIJ:  cpu time      1.2214: real time      1.2271
    TRIAL :  cpu time     72.3519: real time     72.9252
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1037: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time     74.2344: real time     74.8191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4708718E-03  (-0.3274027E-03)
 number of electron       9.0000000 magnetization       0.0057110
 augmentation part       -0.0028141 magnetization       0.0000053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.28820801
  -Hartree energ DENC   =      -322.04796826
  -exchange      EXHF   =        19.61722200
  -V(xc)+E(xc)   XCENC  =       -50.26179018
  PAW double counting   =     61596.62370889   -61536.04747203
  entropy T*S    EENTRO =        -0.01017989
  eigenvalues    EBANDS =       -32.38431727
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.99671153 eV

  energy without entropy =       -7.98653164  energy(sigma->0) =       -7.99331824
  exchange ACFDT corr.  =        -0.01375311  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5550: real time      0.5601
    SETDIJ:  cpu time      1.2287: real time      1.2343
    TRIAL :  cpu time     72.3487: real time     72.9212
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1038: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     74.2386: real time     74.8228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2510612E-03  (-0.2078337E-03)
 number of electron       9.0000000 magnetization       0.0060430
 augmentation part       -0.0027939 magnetization       0.0000054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.28820801
  -Hartree energ DENC   =      -322.06430777
  -exchange      EXHF   =        19.61774144
  -V(xc)+E(xc)   XCENC  =       -50.26164652
  PAW double counting   =     61669.98743722   -61609.41125621
  entropy T*S    EENTRO =        -0.01015356
  eigenvalues    EBANDS =       -32.36885508
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.99696259 eV

  energy without entropy =       -7.98680903  energy(sigma->0) =       -7.99357807
  exchange ACFDT corr.  =        -0.01374335  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5549: real time      0.5599
    SETDIJ:  cpu time      1.2316: real time      1.2372
    TRIAL :  cpu time     72.3633: real time     72.9394
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1041: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time     74.2563: real time     74.8440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1687463E-03  (-0.1301380E-03)
 number of electron       9.0000000 magnetization       0.0063948
 augmentation part       -0.0027744 magnetization       0.0000056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.28820801
  -Hartree energ DENC   =      -322.04079327
  -exchange      EXHF   =        19.61788587
  -V(xc)+E(xc)   XCENC  =       -50.26163886
  PAW double counting   =     61735.72103656   -61675.14489512
  entropy T*S    EENTRO =        -0.01012667
  eigenvalues    EBANDS =       -32.39267718
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.99713134 eV

  energy without entropy =       -7.98700467  energy(sigma->0) =       -7.99375578
  exchange ACFDT corr.  =        -0.01372529  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5545: real time      0.5599
    SETDIJ:  cpu time      1.2309: real time      1.2364
    TRIAL :  cpu time     72.2373: real time     72.8075
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1037: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time     74.1287: real time     74.7110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1026451E-03  (-0.7137254E-04)
 number of electron       9.0000000 magnetization       0.0067687
 augmentation part       -0.0027558 magnetization       0.0000059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.28820801
  -Hartree energ DENC   =      -322.01523301
  -exchange      EXHF   =        19.61785767
  -V(xc)+E(xc)   XCENC  =       -50.26169159
  PAW double counting   =     61792.43551617   -61731.85937011
  entropy T*S    EENTRO =        -0.01010395
  eigenvalues    EBANDS =       -32.41829067
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.99723398 eV

  energy without entropy =       -7.98713003  energy(sigma->0) =       -7.99386600
  exchange ACFDT corr.  =        -0.01370466  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5547: real time      0.5598
    SETDIJ:  cpu time      1.2279: real time      1.2337
    TRIAL :  cpu time     72.1942: real time     72.7645
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1035: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time     74.0828: real time     74.6651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5720186E-04  (-0.4136954E-04)
 number of electron       9.0000000 magnetization       0.0071657
 augmentation part       -0.0027377 magnetization       0.0000062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.28820801
  -Hartree energ DENC   =      -322.00497160
  -exchange      EXHF   =        19.61781434
  -V(xc)+E(xc)   XCENC  =       -50.26174709
  PAW double counting   =     61841.34720313   -61780.77101382
  entropy T*S    EENTRO =        -0.01008594
  eigenvalues    EBANDS =       -32.42857641
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.99729119 eV

  energy without entropy =       -7.98720525  energy(sigma->0) =       -7.99392921
  exchange ACFDT corr.  =        -0.01368664  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5547: real time      0.5595
    SETDIJ:  cpu time      1.2311: real time      1.2366
    TRIAL :  cpu time     72.2665: real time     72.8334
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1042: real time      0.1052
    --------------------------------------------
      LOOP:  cpu time     74.1588: real time     74.7371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3254280E-04  (-0.2053934E-04)
 number of electron       9.0000000 magnetization       0.0075867
 augmentation part       -0.0027204 magnetization       0.0000065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.28820801
  -Hartree energ DENC   =      -322.00800900
  -exchange      EXHF   =        19.61781063
  -V(xc)+E(xc)   XCENC  =       -50.26178441
  PAW double counting   =     61884.95994137   -61824.38374508
  entropy T*S    EENTRO =        -0.01007094
  eigenvalues    EBANDS =       -32.42555552
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.99732373 eV

  energy without entropy =       -7.98725279  energy(sigma->0) =       -7.99396675
  exchange ACFDT corr.  =        -0.01367236  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5544: real time      0.5591
    SETDIJ:  cpu time      1.2290: real time      1.2347
    TRIAL :  cpu time     72.2787: real time     72.8461
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1036: real time      0.1046
    --------------------------------------------
      LOOP:  cpu time     74.1679: real time     74.7467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1563310E-04  (-0.9929758E-05)
 number of electron       9.0000000 magnetization       0.0080329
 augmentation part       -0.0027053 magnetization       0.0000068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.28820801
  -Hartree energ DENC   =      -322.01453789
  -exchange      EXHF   =        19.61783914
  -V(xc)+E(xc)   XCENC  =       -50.26180484
  PAW double counting   =     61924.40657644   -61863.83040146
  entropy T*S    EENTRO =        -0.01005754
  eigenvalues    EBANDS =       -32.41904403
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.99733936 eV

  energy without entropy =       -7.98728183  energy(sigma->0) =       -7.99398685
  exchange ACFDT corr.  =        -0.01366054  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5552: real time      0.5603
    SETDIJ:  cpu time      1.2301: real time      1.2357
    TRIAL :  cpu time     72.2809: real time     72.8489
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time     72.1731: real time     72.7447
    CHARGE:  cpu time      0.1031: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time    146.3450: real time    147.4961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7905408E-05  (-0.5846715E-05)
 number of electron       9.0000000 magnetization       0.0085056
 augmentation part       -0.0026928 magnetization       0.0000071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.28820801
  -Hartree energ DENC   =      -322.01758102
  -exchange      EXHF   =        19.61790293
  -V(xc)+E(xc)   XCENC  =       -50.26181780
  PAW double counting   =     61958.38088466   -61897.80473401
  entropy T*S    EENTRO =        -0.01004540
  eigenvalues    EBANDS =       -32.41602153
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.99734727 eV

  energy without entropy =       -7.98730187  energy(sigma->0) =       -7.99399880
  exchange ACFDT corr.  =        -0.01365003  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9387


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2235       2 -71.2723       3 -71.2256
 
 
 
 E-fermi :   1.8273     XC(G=0):  -4.4018     alpha+bet : -7.1006

 Fermi energy:         1.8272964641

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8384      1.00000
      2      -9.7587      1.00000
      3      -6.5517      1.00000
      4      -2.3701      1.00000
      5       2.3559     -0.00059
      6       4.8835     -0.00000
      7       5.2347     -0.00000
      8       9.1110      0.00000
      9       9.4212      0.00000
     10      14.9504      0.00000
     11      14.9524      0.00000
     12      15.0762      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4668      1.00000
      2      -9.3862      1.00000
      3      -6.1758      1.00000
      4      -2.0015      1.00000
      5       2.6715     -0.00000
      6       5.1867     -0.00000
      7       5.5361     -0.00000
      8       9.3447      0.00000
      9       9.6908      0.00000
     10      10.9664      0.00000
     11      12.4866      0.00000
     12      12.7777      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.4668      1.00000
      2      -9.3862      1.00000
      3      -6.1758      1.00000
      4      -2.0015      1.00000
      5       2.6715     -0.00000
      6       5.1867     -0.00000
      7       5.5361     -0.00000
      8       9.3447      0.00000
      9       9.6908      0.00000
     10      10.9664      0.00000
     11      12.4866      0.00000
     12      12.7777      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.4668      1.00000
      2      -9.3862      1.00000
      3      -6.1758      1.00000
      4      -2.0015      1.00000
      5       2.6715     -0.00000
      6       5.1867     -0.00000
      7       5.5361     -0.00000
      8       9.3447      0.00000
      9       9.6908      0.00000
     10      10.9664      0.00000
     11      12.4866      0.00000
     12      12.7777      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3507      1.00000
      2      -8.2665      1.00000
      3      -5.0458      1.00000
      4      -0.8919      1.00000
      5       3.5819     -0.00000
      6       5.8110     -0.00000
      7       6.3167     -0.00000
      8       6.6595     -0.00000
      9       7.9855      0.00000
     10      10.0983      0.00000
     11      10.7917      0.00000
     12      11.0644      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3507      1.00000
      2      -8.2665      1.00000
      3      -5.0458      1.00000
      4      -0.8919      1.00000
      5       3.5819     -0.00000
      6       5.8110     -0.00000
      7       6.3167     -0.00000
      8       6.6595     -0.00000
      9       7.9855      0.00000
     10      10.0983      0.00000
     11      10.7917      0.00000
     12      11.0644      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3507      1.00000
      2      -8.2665      1.00000
      3      -5.0458      1.00000
      4      -0.8919      1.00000
      5       3.5819     -0.00000
      6       5.8110     -0.00000
      7       6.3167     -0.00000
      8       6.6595     -0.00000
      9       7.9855      0.00000
     10      10.0983      0.00000
     11      10.7917      0.00000
     12      11.0644      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4852      1.00000
      2      -6.3939      1.00000
      3      -3.1724      1.00000
      4       0.7671      1.00000
      5       1.8193      0.52914
      6       3.6624     -0.00000
      7       5.3194     -0.00000
      8       6.5634     -0.00000
      9       7.7220      0.00000
     10       7.9747      0.00000
     11       9.9098      0.00000
     12      10.0383      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4852      1.00000
      2      -6.3939      1.00000
      3      -3.1724      1.00000
      4       0.7671      1.00000
      5       1.8193      0.52914
      6       3.6624     -0.00000
      7       5.3194     -0.00000
      8       6.5634     -0.00000
      9       7.7220      0.00000
     10       7.9747      0.00000
     11       9.9098      0.00000
     12      10.0383      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4852      1.00000
      2      -6.3939      1.00000
      3      -3.1724      1.00000
      4       0.7671      1.00000
      5       1.8193      0.52914
      6       3.6624     -0.00000
      7       5.3194     -0.00000
      8       6.5634     -0.00000
      9       7.7220      0.00000
     10       7.9747      0.00000
     11       9.9098      0.00000
     12      10.0383      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8629      1.00000
      2      -3.7833      1.00000
      3      -2.5367      1.00000
      4      -0.7651      1.00000
      5       0.0592      1.00000
      6       2.8323     -0.00000
      7       3.6086     -0.00000
      8       6.4574     -0.00000
      9       7.5815      0.00000
     10       9.3292      0.00000
     11       9.5958      0.00000
     12      10.9964      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.8629      1.00000
      2      -3.7833      1.00000
      3      -2.5367      1.00000
      4      -0.7651      1.00000
      5       0.0592      1.00000
      6       2.8323     -0.00000
      7       3.6086     -0.00000
      8       6.4574     -0.00000
      9       7.5815      0.00000
     10       9.3292      0.00000
     11       9.5958      0.00000
     12      10.9964      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.8629      1.00000
      2      -3.7833      1.00000
      3      -2.5367      1.00000
      4      -0.7651      1.00000
      5       0.0592      1.00000
      6       2.8323     -0.00000
      7       3.6086     -0.00000
      8       6.4574     -0.00000
      9       7.5815      0.00000
     10       9.3292      0.00000
     11       9.5958      0.00000
     12      10.9964      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.7229      1.00000
      2      -8.6402      1.00000
      3      -5.4227      1.00000
      4      -1.2613      1.00000
      5       3.2928     -0.00000
      6       5.7716     -0.00000
      7       6.1278     -0.00000
      8       8.5893      0.00000
      9       8.8100      0.00000
     10       9.9927      0.00000
     11      10.2275      0.00000
     12      10.3018      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.7229      1.00000
      2      -8.6402      1.00000
      3      -5.4227      1.00000
      4      -1.2613      1.00000
      5       3.2928     -0.00000
      6       5.7716     -0.00000
      7       6.1278     -0.00000
      8       8.5893      0.00000
      9       8.8100      0.00000
     10       9.9927      0.00000
     11      10.2275      0.00000
     12      10.3018      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.7229      1.00000
      2      -8.6402      1.00000
      3      -5.4227      1.00000
      4      -1.2613      1.00000
      5       3.2928     -0.00000
      6       5.7716     -0.00000
      7       6.1278     -0.00000
      8       8.5893      0.00000
      9       8.8100      0.00000
     10       9.9927      0.00000
     11      10.2275      0.00000
     12      10.3018      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.2318      1.00000
      2      -7.1444      1.00000
      3      -3.9173      1.00000
      4       0.2000      1.00000
      5       3.8833     -0.00000
      6       4.7610     -0.00000
      7       6.0515     -0.00000
      8       6.8163     -0.00000
      9       7.2581     -0.00000
     10       7.5109      0.00000
     11       8.7091      0.00000
     12       9.2177      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.2318      1.00000
      2      -7.1444      1.00000
      3      -3.9173      1.00000
      4       0.2000      1.00000
      5       3.8833     -0.00000
      6       4.7610     -0.00000
      7       6.0515     -0.00000
      8       6.8163     -0.00000
      9       7.2581     -0.00000
     10       7.5109      0.00000
     11       8.7091      0.00000
     12       9.2177      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.2318      1.00000
      2      -7.1444      1.00000
      3      -3.9173      1.00000
      4       0.2000      1.00000
      5       3.8833     -0.00000
      6       4.7610     -0.00000
      7       6.0515     -0.00000
      8       6.8163     -0.00000
      9       7.2581     -0.00000
     10       7.5109      0.00000
     11       8.7091      0.00000
     12       9.2177      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.2318      1.00000
      2      -7.1444      1.00000
      3      -3.9173      1.00000
      4       0.2000      1.00000
      5       3.8833     -0.00000
      6       4.7610     -0.00000
      7       6.0515     -0.00000
      8       6.8163     -0.00000
      9       7.2581     -0.00000
     10       7.5109      0.00000
     11       8.7091      0.00000
     12       9.2177      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.2318      1.00000
      2      -7.1444      1.00000
      3      -3.9173      1.00000
      4       0.2000      1.00000
      5       3.8833     -0.00000
      6       4.7610     -0.00000
      7       6.0515     -0.00000
      8       6.8163     -0.00000
      9       7.2581     -0.00000
     10       7.5109      0.00000
     11       8.7091      0.00000
     12       9.2177      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.2318      1.00000
      2      -7.1444      1.00000
      3      -3.9173      1.00000
      4       0.2000      1.00000
      5       3.8833     -0.00000
      6       4.7610     -0.00000
      7       6.0515     -0.00000
      8       6.8163     -0.00000
      9       7.2581     -0.00000
     10       7.5109      0.00000
     11       8.7091      0.00000
     12       9.2177      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.9852      1.00000
      2      -4.8960      1.00000
      3      -1.7513      1.00000
      4      -0.1903      1.00000
      5       1.8723      0.30753
      6       2.5430     -0.00000
      7       4.8598     -0.00000
      8       5.9942     -0.00000
      9       6.6997     -0.00000
     10       8.1000      0.00000
     11       8.5227      0.00000
     12       9.0547      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9852      1.00000
      2      -4.8960      1.00000
      3      -1.7513      1.00000
      4      -0.1903      1.00000
      5       1.8723      0.30753
      6       2.5430     -0.00000
      7       4.8598     -0.00000
      8       5.9942     -0.00000
      9       6.6997     -0.00000
     10       8.1000      0.00000
     11       8.5227      0.00000
     12       9.0547      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9852      1.00000
      2      -4.8960      1.00000
      3      -1.7513      1.00000
      4      -0.1903      1.00000
      5       1.8723      0.30752
      6       2.5430     -0.00000
      7       4.8598     -0.00000
      8       5.9942     -0.00000
      9       6.6997     -0.00000
     10       8.1000      0.00000
     11       8.5227      0.00000
     12       9.0547      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.9852      1.00000
      2      -4.8960      1.00000
      3      -1.7513      1.00000
      4      -0.1903      1.00000
      5       1.8723      0.30753
      6       2.5430     -0.00000
      7       4.8598     -0.00000
      8       5.9942     -0.00000
      9       6.6997     -0.00000
     10       8.1000      0.00000
     11       8.5227      0.00000
     12       9.0547      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9852      1.00000
      2      -4.8960      1.00000
      3      -1.7513      1.00000
      4      -0.1903      1.00000
      5       1.8723      0.30752
      6       2.5430     -0.00000
      7       4.8598     -0.00000
      8       5.9942     -0.00000
      9       6.6997     -0.00000
     10       8.1000      0.00000
     11       8.5227      0.00000
     12       9.0547      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9852      1.00000
      2      -4.8960      1.00000
      3      -1.7513      1.00000
      4      -0.1903      1.00000
      5       1.8723      0.30753
      6       2.5430     -0.00000
      7       4.8598     -0.00000
      8       5.9942     -0.00000
      9       6.6997     -0.00000
     10       8.1000      0.00000
     11       8.5227      0.00000
     12       9.0547      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -4.0130      1.00000
      2      -3.9650      1.00000
      3      -2.2356      1.00000
      4      -1.5374      1.00000
      5       1.2705      1.00031
      6       1.6019      1.03337
      7       5.0890     -0.00000
      8       5.2410     -0.00000
      9       5.9748     -0.00000
     10       7.6887      0.00000
     11       8.9845      0.00000
     12       9.4612      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.0130      1.00000
      2      -3.9650      1.00000
      3      -2.2356      1.00000
      4      -1.5374      1.00000
      5       1.2705      1.00031
      6       1.6019      1.03337
      7       5.0890     -0.00000
      8       5.2410     -0.00000
      9       5.9748     -0.00000
     10       7.6887      0.00000
     11       8.9845      0.00000
     12       9.4612      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.0130      1.00000
      2      -3.9650      1.00000
      3      -2.2356      1.00000
      4      -1.5374      1.00000
      5       1.2705      1.00031
      6       1.6019      1.03337
      7       5.0890     -0.00000
      8       5.2410     -0.00000
      9       5.9748     -0.00000
     10       7.6887      0.00000
     11       8.9845      0.00000
     12       9.4612      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.3581      1.00000
      2      -5.2717      1.00000
      3      -2.0650      1.00000
      4       1.7144      0.89824
      5       2.7584     -0.00000
      6       2.9561     -0.00000
      7       4.3311     -0.00000
      8       4.9901     -0.00000
      9       6.4243     -0.00000
     10       7.4384      0.00000
     11       7.8607      0.00000
     12       8.8281      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.3581      1.00000
      2      -5.2717      1.00000
      3      -2.0650      1.00000
      4       1.7144      0.89824
      5       2.7584     -0.00000
      6       2.9561     -0.00000
      7       4.3311     -0.00000
      8       4.9901     -0.00000
      9       6.4243     -0.00000
     10       7.4384      0.00000
     11       7.8607      0.00000
     12       8.8281      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.3581      1.00000
      2      -5.2717      1.00000
      3      -2.0650      1.00000
      4       1.7144      0.89824
      5       2.7584     -0.00000
      6       2.9561     -0.00000
      7       4.3311     -0.00000
      8       4.9901     -0.00000
      9       6.4243     -0.00000
     10       7.4384      0.00000
     11       7.8607      0.00000
     12       8.8281      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.7237      1.00000
      2      -2.6757      1.00000
      3      -1.4129      1.00000
      4       0.2788      1.00000
      5       1.0339      1.00000
      6       1.9706      0.03237
      7       3.7461     -0.00000
      8       4.3826     -0.00000
      9       4.7635     -0.00000
     10       7.0234     -0.00000
     11       7.4853      0.00000
     12       8.6303      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.7237      1.00000
      2      -2.6757      1.00000
      3      -1.4129      1.00000
      4       0.2788      1.00000
      5       1.0339      1.00000
      6       1.9706      0.03237
      7       3.7461     -0.00000
      8       4.3826     -0.00000
      9       4.7635     -0.00000
     10       7.0234     -0.00000
     11       7.4853      0.00000
     12       8.6303      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7237      1.00000
      2      -2.6757      1.00000
      3      -1.4129      1.00000
      4       0.2788      1.00000
      5       1.0339      1.00000
      6       1.9706      0.03237
      7       3.7461     -0.00000
      8       4.3826     -0.00000
      9       4.7635     -0.00000
     10       7.0234     -0.00000
     11       7.4853      0.00000
     12       8.6303      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.7237      1.00000
      2      -2.6757      1.00000
      3      -1.4129      1.00000
      4       0.2788      1.00000
      5       1.0339      1.00000
      6       1.9706      0.03237
      7       3.7461     -0.00000
      8       4.3826     -0.00000
      9       4.7635     -0.00000
     10       7.0234     -0.00000
     11       7.4853      0.00000
     12       8.6303      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.7237      1.00000
      2      -2.6757      1.00000
      3      -1.4129      1.00000
      4       0.2788      1.00000
      5       1.0339      1.00000
      6       1.9706      0.03237
      7       3.7461     -0.00000
      8       4.3826     -0.00000
      9       4.7635     -0.00000
     10       7.0234     -0.00000
     11       7.4853      0.00000
     12       8.6303      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7237      1.00000
      2      -2.6757      1.00000
      3      -1.4129      1.00000
      4       0.2788      1.00000
      5       1.0339      1.00000
      6       1.9706      0.03237
      7       3.7461     -0.00000
      8       4.3826     -0.00000
      9       4.7635     -0.00000
     10       7.0234     -0.00000
     11       7.4853      0.00000
     12       8.6303      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.7949      1.00000
      2      -1.7628      1.00000
      3      -1.6545      1.00000
      4      -0.3496      1.00000
      5       0.6099      1.00000
      6       0.6193      1.00000
      7       3.6409     -0.00000
      8       3.6566     -0.00000
      9       4.0875     -0.00000
     10       7.2132     -0.00000
     11       7.2236     -0.00000
     12       7.2478     -0.00000
 Fermi energy:         1.8272964641

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8325      1.00000
      2      -9.7525      1.00000
      3      -6.5476      1.00000
      4      -2.3649      1.00000
      5       2.3584     -0.00057
      6       4.8846     -0.00000
      7       5.2356     -0.00000
      8       9.1127      0.00000
      9       9.4223      0.00000
     10      14.9549      0.00000
     11      14.9641      0.00000
     12      15.0803      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4609      1.00000
      2      -9.3799      1.00000
      3      -6.1716      1.00000
      4      -1.9962      1.00000
      5       2.6741     -0.00000
      6       5.1878     -0.00000
      7       5.5370     -0.00000
      8       9.3466      0.00000
      9       9.6921      0.00000
     10      10.9717      0.00000
     11      12.4919      0.00000
     12      12.7825      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.4609      1.00000
      2      -9.3799      1.00000
      3      -6.1716      1.00000
      4      -1.9962      1.00000
      5       2.6741     -0.00000
      6       5.1878     -0.00000
      7       5.5370     -0.00000
      8       9.3466      0.00000
      9       9.6921      0.00000
     10      10.9717      0.00000
     11      12.4919      0.00000
     12      12.7825      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.4609      1.00000
      2      -9.3799      1.00000
      3      -6.1716      1.00000
      4      -1.9962      1.00000
      5       2.6741     -0.00000
      6       5.1878     -0.00000
      7       5.5370     -0.00000
      8       9.3466      0.00000
      9       9.6921      0.00000
     10      10.9717      0.00000
     11      12.4919      0.00000
     12      12.7825      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3445      1.00000
      2      -8.2600      1.00000
      3      -5.0415      1.00000
      4      -0.8862      1.00000
      5       3.5849     -0.00000
      6       5.8150     -0.00000
      7       6.3188     -0.00000
      8       6.6627     -0.00000
      9       7.9927      0.00000
     10      10.1008      0.00000
     11      10.7926      0.00000
     12      11.0697      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3445      1.00000
      2      -8.2600      1.00000
      3      -5.0415      1.00000
      4      -0.8862      1.00000
      5       3.5849     -0.00000
      6       5.8150     -0.00000
      7       6.3188     -0.00000
      8       6.6627     -0.00000
      9       7.9927      0.00000
     10      10.1008      0.00000
     11      10.7926      0.00000
     12      11.0697      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3445      1.00000
      2      -8.2600      1.00000
      3      -5.0415      1.00000
      4      -0.8862      1.00000
      5       3.5849     -0.00000
      6       5.8150     -0.00000
      7       6.3188     -0.00000
      8       6.6627     -0.00000
      9       7.9927      0.00000
     10      10.1008      0.00000
     11      10.7926      0.00000
     12      11.0697      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4785      1.00000
      2      -6.3867      1.00000
      3      -3.1679      1.00000
      4       0.7731      1.00000
      5       1.8286      0.50056
      6       3.6713     -0.00000
      7       5.3220     -0.00000
      8       6.5679     -0.00000
      9       7.7233      0.00000
     10       7.9757      0.00000
     11       9.9153      0.00000
     12      10.0427      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4785      1.00000
      2      -6.3867      1.00000
      3      -3.1679      1.00000
      4       0.7731      1.00000
      5       1.8286      0.50056
      6       3.6713     -0.00000
      7       5.3220     -0.00000
      8       6.5679     -0.00000
      9       7.7233      0.00000
     10       7.9757      0.00000
     11       9.9153      0.00000
     12      10.0427      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4785      1.00000
      2      -6.3867      1.00000
      3      -3.1679      1.00000
      4       0.7731      1.00000
      5       1.8286      0.50056
      6       3.6713     -0.00000
      7       5.3220     -0.00000
      8       6.5679     -0.00000
      9       7.7233      0.00000
     10       7.9757      0.00000
     11       9.9153      0.00000
     12      10.0427      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8553      1.00000
      2      -3.7750      1.00000
      3      -2.5284      1.00000
      4      -0.7584      1.00000
      5       0.0675      1.00000
      6       2.8373     -0.00000
      7       3.6139     -0.00000
      8       6.4621     -0.00000
      9       7.5842      0.00000
     10       9.3348      0.00000
     11       9.5987      0.00000
     12      11.0017      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.8553      1.00000
      2      -3.7750      1.00000
      3      -2.5284      1.00000
      4      -0.7584      1.00000
      5       0.0675      1.00000
      6       2.8373     -0.00000
      7       3.6139     -0.00000
      8       6.4621     -0.00000
      9       7.5842      0.00000
     10       9.3348      0.00000
     11       9.5987      0.00000
     12      11.0017      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.8553      1.00000
      2      -3.7750      1.00000
      3      -2.5284      1.00000
      4      -0.7584      1.00000
      5       0.0675      1.00000
      6       2.8373     -0.00000
      7       3.6139     -0.00000
      8       6.4621     -0.00000
      9       7.5842      0.00000
     10       9.3348      0.00000
     11       9.5987      0.00000
     12      11.0017      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.7168      1.00000
      2      -8.6337      1.00000
      3      -5.4184      1.00000
      4      -1.2558      1.00000
      5       3.2956     -0.00000
      6       5.7729     -0.00000
      7       6.1288     -0.00000
      8       8.5947      0.00000
      9       8.8164      0.00000
     10       9.9963      0.00000
     11      10.2301      0.00000
     12      10.3068      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.7168      1.00000
      2      -8.6337      1.00000
      3      -5.4184      1.00000
      4      -1.2558      1.00000
      5       3.2956     -0.00000
      6       5.7729     -0.00000
      7       6.1288     -0.00000
      8       8.5947      0.00000
      9       8.8164      0.00000
     10       9.9963      0.00000
     11      10.2301      0.00000
     12      10.3068      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.7168      1.00000
      2      -8.6337      1.00000
      3      -5.4184      1.00000
      4      -1.2558      1.00000
      5       3.2956     -0.00000
      6       5.7729     -0.00000
      7       6.1288     -0.00000
      8       8.5947      0.00000
      9       8.8164      0.00000
     10       9.9963      0.00000
     11      10.2301      0.00000
     12      10.3068      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.2253      1.00000
      2      -7.1375      1.00000
      3      -3.9129      1.00000
      4       0.2058      1.00000
      5       3.8908     -0.00000
      6       4.7648     -0.00000
      7       6.0591     -0.00000
      8       6.8202     -0.00000
      9       7.2604     -0.00000
     10       7.5134      0.00000
     11       8.7144      0.00000
     12       9.2226      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.2253      1.00000
      2      -7.1375      1.00000
      3      -3.9129      1.00000
      4       0.2058      1.00000
      5       3.8908     -0.00000
      6       4.7648     -0.00000
      7       6.0591     -0.00000
      8       6.8202     -0.00000
      9       7.2604     -0.00000
     10       7.5134      0.00000
     11       8.7144      0.00000
     12       9.2226      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.2253      1.00000
      2      -7.1375      1.00000
      3      -3.9129      1.00000
      4       0.2058      1.00000
      5       3.8908     -0.00000
      6       4.7648     -0.00000
      7       6.0591     -0.00000
      8       6.8202     -0.00000
      9       7.2604     -0.00000
     10       7.5134      0.00000
     11       8.7144      0.00000
     12       9.2226      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.2253      1.00000
      2      -7.1375      1.00000
      3      -3.9129      1.00000
      4       0.2058      1.00000
      5       3.8908     -0.00000
      6       4.7648     -0.00000
      7       6.0591     -0.00000
      8       6.8202     -0.00000
      9       7.2604     -0.00000
     10       7.5134      0.00000
     11       8.7144      0.00000
     12       9.2226      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.2253      1.00000
      2      -7.1375      1.00000
      3      -3.9129      1.00000
      4       0.2058      1.00000
      5       3.8908     -0.00000
      6       4.7648     -0.00000
      7       6.0591     -0.00000
      8       6.8202     -0.00000
      9       7.2604     -0.00000
     10       7.5134      0.00000
     11       8.7144      0.00000
     12       9.2226      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.2253      1.00000
      2      -7.1375      1.00000
      3      -3.9129      1.00000
      4       0.2058      1.00000
      5       3.8908     -0.00000
      6       4.7648     -0.00000
      7       6.0591     -0.00000
      8       6.8202     -0.00000
      9       7.2604     -0.00000
     10       7.5134      0.00000
     11       8.7144      0.00000
     12       9.2226      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.9780      1.00000
      2      -4.8883      1.00000
      3      -1.7467      1.00000
      4      -0.1815      1.00000
      5       1.8824      0.27974
      6       2.5483     -0.00000
      7       4.8647     -0.00000
      8       6.0000     -0.00000
      9       6.7035     -0.00000
     10       8.1058      0.00000
     11       8.5262      0.00000
     12       9.0559      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9780      1.00000
      2      -4.8883      1.00000
      3      -1.7467      1.00000
      4      -0.1815      1.00000
      5       1.8824      0.27975
      6       2.5483     -0.00000
      7       4.8647     -0.00000
      8       6.0000     -0.00000
      9       6.7035     -0.00000
     10       8.1058      0.00000
     11       8.5262      0.00000
     12       9.0559      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9780      1.00000
      2      -4.8883      1.00000
      3      -1.7467      1.00000
      4      -0.1815      1.00000
      5       1.8824      0.27975
      6       2.5483     -0.00000
      7       4.8647     -0.00000
      8       6.0000     -0.00000
      9       6.7035     -0.00000
     10       8.1058      0.00000
     11       8.5262      0.00000
     12       9.0559      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.9780      1.00000
      2      -4.8883      1.00000
      3      -1.7467      1.00000
      4      -0.1815      1.00000
      5       1.8824      0.27974
      6       2.5483     -0.00000
      7       4.8647     -0.00000
      8       6.0000     -0.00000
      9       6.7035     -0.00000
     10       8.1058      0.00000
     11       8.5262      0.00000
     12       9.0559      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9780      1.00000
      2      -4.8883      1.00000
      3      -1.7467      1.00000
      4      -0.1815      1.00000
      5       1.8824      0.27975
      6       2.5483     -0.00000
      7       4.8647     -0.00000
      8       6.0000     -0.00000
      9       6.7035     -0.00000
     10       8.1058      0.00000
     11       8.5262      0.00000
     12       9.0559      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9780      1.00000
      2      -4.8883      1.00000
      3      -1.7467      1.00000
      4      -0.1815      1.00000
      5       1.8824      0.27975
      6       2.5483     -0.00000
      7       4.8647     -0.00000
      8       6.0000     -0.00000
      9       6.7035     -0.00000
     10       8.1058      0.00000
     11       8.5262      0.00000
     12       9.0559      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -4.0057      1.00000
      2      -3.9562      1.00000
      3      -2.2267      1.00000
      4      -1.5288      1.00000
      5       1.2768      1.00035
      6       1.6057      1.03273
      7       5.0945     -0.00000
      8       5.2463     -0.00000
      9       5.9812     -0.00000
     10       7.6944      0.00000
     11       8.9873      0.00000
     12       9.4630      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.0057      1.00000
      2      -3.9562      1.00000
      3      -2.2267      1.00000
      4      -1.5288      1.00000
      5       1.2768      1.00035
      6       1.6057      1.03273
      7       5.0945     -0.00000
      8       5.2463     -0.00000
      9       5.9812     -0.00000
     10       7.6944      0.00000
     11       8.9873      0.00000
     12       9.4630      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.0057      1.00000
      2      -3.9562      1.00000
      3      -2.2267      1.00000
      4      -1.5288      1.00000
      5       1.2768      1.00035
      6       1.6057      1.03273
      7       5.0945     -0.00000
      8       5.2463     -0.00000
      9       5.9812     -0.00000
     10       7.6944      0.00000
     11       8.9873      0.00000
     12       9.4630      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.3511      1.00000
      2      -5.2643      1.00000
      3      -2.0605      1.00000
      4       1.7207      0.88636
      5       2.7674     -0.00000
      6       2.9634     -0.00000
      7       4.3389     -0.00000
      8       4.9972     -0.00000
      9       6.4270     -0.00000
     10       7.4428      0.00000
     11       7.8644      0.00000
     12       8.8294      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.3511      1.00000
      2      -5.2643      1.00000
      3      -2.0605      1.00000
      4       1.7207      0.88636
      5       2.7674     -0.00000
      6       2.9634     -0.00000
      7       4.3389     -0.00000
      8       4.9972     -0.00000
      9       6.4270     -0.00000
     10       7.4428      0.00000
     11       7.8644      0.00000
     12       8.8294      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.3511      1.00000
      2      -5.2643      1.00000
      3      -2.0605      1.00000
      4       1.7207      0.88636
      5       2.7674     -0.00000
      6       2.9634     -0.00000
      7       4.3389     -0.00000
      8       4.9972     -0.00000
      9       6.4270     -0.00000
     10       7.4428      0.00000
     11       7.8644      0.00000
     12       8.8294      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.7161      1.00000
      2      -2.6676      1.00000
      3      -1.4050      1.00000
      4       0.2850      1.00000
      5       1.0415      1.00000
      6       1.9785      0.02327
      7       3.7522     -0.00000
      8       4.3891     -0.00000
      9       4.7681     -0.00000
     10       7.0276     -0.00000
     11       7.4895      0.00000
     12       8.6330      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.7161      1.00000
      2      -2.6676      1.00000
      3      -1.4050      1.00000
      4       0.2850      1.00000
      5       1.0415      1.00000
      6       1.9785      0.02327
      7       3.7522     -0.00000
      8       4.3891     -0.00000
      9       4.7681     -0.00000
     10       7.0276     -0.00000
     11       7.4895      0.00000
     12       8.6330      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7161      1.00000
      2      -2.6676      1.00000
      3      -1.4050      1.00000
      4       0.2850      1.00000
      5       1.0415      1.00000
      6       1.9785      0.02326
      7       3.7522     -0.00000
      8       4.3891     -0.00000
      9       4.7681     -0.00000
     10       7.0276     -0.00000
     11       7.4895      0.00000
     12       8.6330      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.7161      1.00000
      2      -2.6676      1.00000
      3      -1.4050      1.00000
      4       0.2850      1.00000
      5       1.0415      1.00000
      6       1.9785      0.02326
      7       3.7522     -0.00000
      8       4.3891     -0.00000
      9       4.7681     -0.00000
     10       7.0276     -0.00000
     11       7.4895      0.00000
     12       8.6330      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.7161      1.00000
      2      -2.6676      1.00000
      3      -1.4050      1.00000
      4       0.2850      1.00000
      5       1.0415      1.00000
      6       1.9785      0.02327
      7       3.7522     -0.00000
      8       4.3891     -0.00000
      9       4.7681     -0.00000
     10       7.0276     -0.00000
     11       7.4895      0.00000
     12       8.6330      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7161      1.00000
      2      -2.6676      1.00000
      3      -1.4050      1.00000
      4       0.2850      1.00000
      5       1.0415      1.00000
      6       1.9785      0.02327
      7       3.7522     -0.00000
      8       4.3891     -0.00000
      9       4.7681     -0.00000
     10       7.0276     -0.00000
     11       7.4895      0.00000
     12       8.6330      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.7877      1.00000
      2      -1.7555      1.00000
      3      -1.6452      1.00000
      4      -0.3409      1.00000
      5       0.6176      1.00000
      6       0.6268      1.00000
      7       3.6463     -0.00000
      8       3.6621     -0.00000
      9       4.0907     -0.00000
     10       7.2176     -0.00000
     11       7.2280     -0.00000
     12       7.2524     -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
  8.113  13.850  -0.000  -0.001  -0.000  -0.000  -0.004  -0.000
 13.850  23.641  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.001  -0.002   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.796   0.000   0.000
 -0.004  -0.007   0.000   5.474   0.000   0.000  15.804   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.796
 pseudopotential strength for first ion, spin component:           2
  8.112  13.850  -0.000  -0.001  -0.000  -0.000  -0.004  -0.000
 13.850  23.640  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.001  -0.002  -0.000   1.879  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.471
 -0.000  -0.000   5.471  -0.000   0.000  15.796  -0.000   0.000
 -0.004  -0.007  -0.000   5.474  -0.000  -0.000  15.804  -0.000
 -0.000  -0.000   0.000  -0.000   5.471   0.000  -0.000  15.796
 total augmentation occupancy for first ion, spin component:           1
116.627 -62.288  -0.000  -0.257   0.000   0.000   0.007  -0.000
-62.288  33.267   0.000   0.127  -0.000  -0.000  -0.002   0.000
 -0.000   0.000   2.100   0.000  -0.000  -0.326  -0.000   0.000
 -0.257   0.127   0.000   1.717  -0.000  -0.000  -0.264   0.000
  0.000  -0.000  -0.000  -0.000   2.100   0.000  -0.000  -0.326
  0.000  -0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
  0.007  -0.002  -0.000  -0.264  -0.000   0.000   0.041   0.000
 -0.000   0.000   0.000   0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.090  -0.048   0.000  -0.004  -0.000  -0.000   0.001   0.000
 -0.048   0.025  -0.000   0.002   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.003  -0.000  -0.000  -0.000   0.000   0.000
 -0.004   0.002  -0.000   0.001   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.003   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     40.8645: real time     41.1469
    FORNL :  cpu time      0.2581: real time      0.2617
    FORCOR:  cpu time      1.7770: real time      1.7872
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.350E-06 0.233E-06 0.119E+03   -.909E-13 -.505E-13 -.119E+03   -.351E-06 -.250E-06 -.973E+00
   -.347E-06 -.113E-06 -.537E+00   0.128E-12 0.780E-13 0.497E+00   0.375E-06 0.104E-06 0.154E+00
   -.348E-06 -.180E-06 -.119E+03   -.427E-13 -.280E-13 0.118E+03   0.402E-06 0.339E-06 0.772E+00
 -----------------------------------------------------------------------------------------------
   -.990E-06 -.429E-06 0.375E-01   -.554E-14 -.486E-15 -.142E-13   0.427E-06 0.194E-06 -.460E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000000     -0.288283
      2.85746      1.64976      2.33915        -0.000000     -0.000000      0.113494
      0.00000      0.00000      4.71487         0.000001      0.000000      0.174789
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.009935


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -7.99734727 eV

  energy  without entropy=       -7.98730187  energy(sigma->0) =       -7.99399880
 
 d Force = 0.7977339E-02[ 0.684E-02, 0.911E-02]  d Energy = 0.8184390E-02-0.207E-03
 d Force = 0.4179920E+01[ 0.416E+01, 0.420E+01]  d Ewald  = 0.4179931E+01-0.109E-04


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


    POTLOK:  cpu time      1.7831: real time      1.7937


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.210E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.3549
 eigenvalue spectrum of G is  4.3549


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


    WAVPRE:  cpu time      0.0046: real time      0.0543
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0260: real time      0.0262
    POTLOK:  cpu time      1.7807: real time      1.7916
    EDDIAG:  cpu time     72.3193: real time     72.8837
    CHARGE:  cpu time      0.1030: real time      0.1041
 writing wavefunctions
     LOOP+:  cpu time   1230.0048: real time   1239.9331


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


    POTLOK:  cpu time      0.5555: real time      0.5602
    SETDIJ:  cpu time      1.2208: real time      1.2263
    TRIAL :  cpu time     72.3503: real time     72.9177
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1040: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time     74.2354: real time     74.8149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6236619E-02  (-0.5334882E-02)
 number of electron       9.0000000 magnetization       0.0116314
 augmentation part       -0.0030864 magnetization       0.0000083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.43375001
  -Hartree energ DENC   =      -319.92379115
  -exchange      EXHF   =        19.60051496
  -V(xc)+E(xc)   XCENC  =       -50.26857537
  PAW double counting   =     61703.15211042   -61642.57434493
  entropy T*S    EENTRO =        -0.00911778
  eigenvalues    EBANDS =       -31.62744571
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.99110274 eV

  energy without entropy =       -7.98198496  energy(sigma->0) =       -7.98806348
  exchange ACFDT corr.  =        -0.01300026  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5545: real time      0.5594
    SETDIJ:  cpu time      1.2088: real time      1.2142
    TRIAL :  cpu time     72.3647: real time     72.9315
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1036: real time      0.1046
    --------------------------------------------
      LOOP:  cpu time     74.2341: real time     74.8121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4309542E-02  (-0.4250987E-02)
 number of electron       9.0000000 magnetization       0.0120720
 augmentation part       -0.0030694 magnetization       0.0000088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.43375001
  -Hartree energ DENC   =      -319.57310313
  -exchange      EXHF   =        19.59708066
  -V(xc)+E(xc)   XCENC  =       -50.26985469
  PAW double counting   =     61692.57103230   -61631.99328623
  entropy T*S    EENTRO =        -0.00901397
  eigenvalues    EBANDS =       -31.97780964
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.99541229 eV

  energy without entropy =       -7.98639832  energy(sigma->0) =       -7.99240763
  exchange ACFDT corr.  =        -0.01291864  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5550: real time      0.5600
    SETDIJ:  cpu time      1.2198: real time      1.2253
    TRIAL :  cpu time     72.2994: real time     72.8637
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1032: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time     74.1799: real time     74.7561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3223944E-02  (-0.2486557E-02)
 number of electron       9.0000000 magnetization       0.0126305
 augmentation part       -0.0030470 magnetization       0.0000094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.43375001
  -Hartree energ DENC   =      -319.24326530
  -exchange      EXHF   =        19.59347872
  -V(xc)+E(xc)   XCENC  =       -50.27118138
  PAW double counting   =     61692.87112450   -61632.29339071
  entropy T*S    EENTRO =        -0.00895427
  eigenvalues    EBANDS =       -32.30603432
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.99863623 eV

  energy without entropy =       -7.98968196  energy(sigma->0) =       -7.99565147
  exchange ACFDT corr.  =        -0.01282070  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5560: real time      0.5605
    SETDIJ:  cpu time      1.2129: real time      1.2181
    TRIAL :  cpu time     72.3640: real time     72.9305
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.1039: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     74.2391: real time     74.8162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1871320E-02  (-0.1313092E-02)
 number of electron       9.0000000 magnetization       0.0132744
 augmentation part       -0.0030249 magnetization       0.0000102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.43375001
  -Hartree energ DENC   =      -319.11619306
  -exchange      EXHF   =        19.59148164
  -V(xc)+E(xc)   XCENC  =       -50.27193144
  PAW double counting   =     61713.65533464   -61653.07769823
  entropy T*S    EENTRO =        -0.00893603
  eigenvalues    EBANDS =       -32.43219306
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.00050755 eV

  energy without entropy =       -7.99157152  energy(sigma->0) =       -7.99752887
  exchange ACFDT corr.  =        -0.01274493  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5549: real time      0.5600
    SETDIJ:  cpu time      1.2112: real time      1.2166
    TRIAL :  cpu time     72.3734: real time     72.9375
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1042: real time      0.1053
    --------------------------------------------
      LOOP:  cpu time     74.2461: real time     74.8217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9516838E-03  (-0.6250721E-03)
 number of electron       9.0000000 magnetization       0.0139793
 augmentation part       -0.0030054 magnetization       0.0000107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.43375001
  -Hartree energ DENC   =      -319.16068967
  -exchange      EXHF   =        19.59115000
  -V(xc)+E(xc)   XCENC  =       -50.27209430
  PAW double counting   =     61754.01571330   -61693.43823042
  entropy T*S    EENTRO =        -0.00893623
  eigenvalues    EBANDS =       -32.38801834
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.00145923 eV

  energy without entropy =       -7.99252301  energy(sigma->0) =       -7.99848049
  exchange ACFDT corr.  =        -0.01270408  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5548: real time      0.5600
    SETDIJ:  cpu time      1.2241: real time      1.2295
    TRIAL :  cpu time     72.4359: real time     73.0058
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1037: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time     74.3208: real time     74.9024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4583781E-03  (-0.3230249E-03)
 number of electron       9.0000000 magnetization       0.0147319
 augmentation part       -0.0029876 magnetization       0.0000112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.43375001
  -Hartree energ DENC   =      -319.25499183
  -exchange      EXHF   =        19.59167360
  -V(xc)+E(xc)   XCENC  =       -50.27195339
  PAW double counting   =     61806.63768365   -61746.06034779
  entropy T*S    EENTRO =        -0.00893620
  eigenvalues    EBANDS =       -32.29469185
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.00191761 eV

  energy without entropy =       -7.99298141  energy(sigma->0) =       -7.99893888
  exchange ACFDT corr.  =        -0.01269137  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5547: real time      0.5592
    SETDIJ:  cpu time      1.2274: real time      1.2331
    TRIAL :  cpu time     72.3052: real time     72.8724
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1039: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     74.1935: real time     74.7719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2391093E-03  (-0.1712120E-03)
 number of electron       9.0000000 magnetization       0.0155272
 augmentation part       -0.0029708 magnetization       0.0000116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.43375001
  -Hartree energ DENC   =      -319.31464459
  -exchange      EXHF   =        19.59227700
  -V(xc)+E(xc)   XCENC  =       -50.27176934
  PAW double counting   =     61864.28106678   -61803.70382737
  entropy T*S    EENTRO =        -0.00892891
  eigenvalues    EBANDS =       -32.23596923
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.00215672 eV

  energy without entropy =       -7.99322782  energy(sigma->0) =       -7.99918042
  exchange ACFDT corr.  =        -0.01269034  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5549: real time      0.5598
    SETDIJ:  cpu time      1.2302: real time      1.2357
    TRIAL :  cpu time     72.2504: real time     72.8175
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1039: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     74.1418: real time     74.7203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1341976E-03  (-0.1110989E-03)
 number of electron       9.0000000 magnetization       0.0163665
 augmentation part       -0.0029551 magnetization       0.0000122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.43375001
  -Hartree energ DENC   =      -319.32529879
  -exchange      EXHF   =        19.59262144
  -V(xc)+E(xc)   XCENC  =       -50.27167278
  PAW double counting   =     61919.61281703   -61859.03562515
  entropy T*S    EENTRO =        -0.00891608
  eigenvalues    EBANDS =       -32.22584999
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.00229092 eV

  energy without entropy =       -7.99337484  energy(sigma->0) =       -7.99931889
  exchange ACFDT corr.  =        -0.01268819  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5547: real time      0.5599
    SETDIJ:  cpu time      1.2288: real time      1.2344
    TRIAL :  cpu time     72.3698: real time     72.9348
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1034: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     74.2591: real time     74.8362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9140514E-04  (-0.7054269E-04)
 number of electron       9.0000000 magnetization       0.0172523
 augmentation part       -0.0029403 magnetization       0.0000127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.43375001
  -Hartree energ DENC   =      -319.30968752
  -exchange      EXHF   =        19.59270636
  -V(xc)+E(xc)   XCENC  =       -50.27166901
  PAW double counting   =     61968.41408268   -61907.83692646
  entropy T*S    EENTRO =        -0.00890213
  eigenvalues    EBANDS =       -32.24161852
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.00238232 eV

  energy without entropy =       -7.99348019  energy(sigma->0) =       -7.99941495
  exchange ACFDT corr.  =        -0.01268115  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5552: real time      0.5597
    SETDIJ:  cpu time      1.2304: real time      1.2362
    TRIAL :  cpu time     72.3639: real time     72.9353
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1038: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     74.2556: real time     74.8383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5660720E-04  (-0.3984800E-04)
 number of electron       9.0000000 magnetization       0.0181884
 augmentation part       -0.0029261 magnetization       0.0000132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.43375001
  -Hartree energ DENC   =      -319.29273912
  -exchange      EXHF   =        19.59266922
  -V(xc)+E(xc)   XCENC  =       -50.27170809
  PAW double counting   =     62010.10618243   -61949.52898467
  entropy T*S    EENTRO =        -0.00888977
  eigenvalues    EBANDS =       -32.25860279
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.00243893 eV

  energy without entropy =       -7.99354916  energy(sigma->0) =       -7.99947567
  exchange ACFDT corr.  =        -0.01267117  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5545: real time      0.5596
    SETDIJ:  cpu time      1.2314: real time      1.2369
    TRIAL :  cpu time     72.5443: real time     73.1191
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1039: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     74.4366: real time     75.0229

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3242306E-04  (-0.2366032E-04)
 number of electron       9.0000000 magnetization       0.0191767
 augmentation part       -0.0029126 magnetization       0.0000137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.43375001
  -Hartree energ DENC   =      -319.28572604
  -exchange      EXHF   =        19.59261981
  -V(xc)+E(xc)   XCENC  =       -50.27175102
  PAW double counting   =     62046.58059613   -61986.00339043
  entropy T*S    EENTRO =        -0.00887919
  eigenvalues    EBANDS =       -32.26557626
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.00247135 eV

  energy without entropy =       -7.99359217  energy(sigma->0) =       -7.99951162
  exchange ACFDT corr.  =        -0.01266086  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5551: real time      0.5601
    SETDIJ:  cpu time      1.2303: real time      1.2359
    TRIAL :  cpu time     72.2849: real time     72.8585
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1040: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time     74.1766: real time     74.7618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1915939E-04  (-0.1306068E-04)
 number of electron       9.0000000 magnetization       0.0202196
 augmentation part       -0.0029004 magnetization       0.0000142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.43375001
  -Hartree energ DENC   =      -319.28729377
  -exchange      EXHF   =        19.59260121
  -V(xc)+E(xc)   XCENC  =       -50.27178104
  PAW double counting   =     62078.98671544   -62018.40953233
  entropy T*S    EENTRO =        -0.00886931
  eigenvalues    EBANDS =       -32.26396706
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.00249051 eV

  energy without entropy =       -7.99362120  energy(sigma->0) =       -7.99953408
  exchange ACFDT corr.  =        -0.01265115  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5545: real time      0.5592
    SETDIJ:  cpu time      1.2300: real time      1.2359
    TRIAL :  cpu time     72.3384: real time     72.9013
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1042: real time      0.1052
    --------------------------------------------
      LOOP:  cpu time     74.2294: real time     74.8040

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1070376E-04  (-0.8086071E-05)
 number of electron       9.0000000 magnetization       0.0213195
 augmentation part       -0.0028899 magnetization       0.0000145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.43375001
  -Hartree energ DENC   =      -319.29111508
  -exchange      EXHF   =        19.59261309
  -V(xc)+E(xc)   XCENC  =       -50.27179732
  PAW double counting   =     62107.46394102   -62046.88675941
  entropy T*S    EENTRO =        -0.00885929
  eigenvalues    EBANDS =       -32.26016043
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.00250122 eV

  energy without entropy =       -7.99364193  energy(sigma->0) =       -7.99954812
  exchange ACFDT corr.  =        -0.01264171  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5544: real time      0.5594
    SETDIJ:  cpu time      1.2289: real time      1.2343
    TRIAL :  cpu time     72.4367: real time     73.0080
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time     72.3160: real time     72.8834
    CHARGE:  cpu time      0.1035: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time    146.6420: real time    147.7921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7173556E-05  (-0.6454144E-05)
 number of electron       9.0000000 magnetization       0.0224795
 augmentation part       -0.0028812 magnetization       0.0000149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.43375001
  -Hartree energ DENC   =      -319.29282576
  -exchange      EXHF   =        19.59266316
  -V(xc)+E(xc)   XCENC  =       -50.27180603
  PAW double counting   =     62131.78246881   -62071.20530055
  entropy T*S    EENTRO =        -0.00884887
  eigenvalues    EBANDS =       -32.25847052
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.00250839 eV

  energy without entropy =       -7.99365952  energy(sigma->0) =       -7.99955877
  exchange ACFDT corr.  =        -0.01263212  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9025


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2142       2 -71.2752       3 -71.2163
 
 
 
 E-fermi :   1.8520     XC(G=0):  -4.4040     alpha+bet : -7.1006

 Fermi energy:         1.8519764929

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8025      1.00000
      2      -9.7407      1.00000
      3      -6.5735      1.00000
      4      -2.3784      1.00000
      5       2.3257     -0.00201
      6       4.8713     -0.00000
      7       5.2312     -0.00000
      8       9.0905      0.00000
      9       9.4284      0.00000
     10      14.9852      0.00000
     11      14.9873      0.00000
     12      15.1131      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4309      1.00000
      2      -9.3683      1.00000
      3      -6.1978      1.00000
      4      -2.0102      1.00000
      5       2.6415     -0.00000
      6       5.1745     -0.00000
      7       5.5327     -0.00000
      8       9.3282      0.00000
      9       9.6980      0.00000
     10      10.9959      0.00000
     11      12.5052      0.00000
     12      12.8136      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.4309      1.00000
      2      -9.3683      1.00000
      3      -6.1978      1.00000
      4      -2.0102      1.00000
      5       2.6415     -0.00000
      6       5.1745     -0.00000
      7       5.5327     -0.00000
      8       9.3282      0.00000
      9       9.6980      0.00000
     10      10.9959      0.00000
     11      12.5052      0.00000
     12      12.8136      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.4309      1.00000
      2      -9.3683      1.00000
      3      -6.1978      1.00000
      4      -2.0102      1.00000
      5       2.6415     -0.00000
      6       5.1745     -0.00000
      7       5.5327     -0.00000
      8       9.3282      0.00000
      9       9.6980      0.00000
     10      10.9959      0.00000
     11      12.5052      0.00000
     12      12.8136      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3146      1.00000
      2      -8.2489      1.00000
      3      -5.0682      1.00000
      4      -0.9016      1.00000
      5       3.5545     -0.00000
      6       5.8210     -0.00000
      7       6.3183     -0.00000
      8       6.6665     -0.00000
      9       8.0004      0.00000
     10      10.0787      0.00000
     11      10.7763      0.00000
     12      11.1008      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3146      1.00000
      2      -8.2489      1.00000
      3      -5.0682      1.00000
      4      -0.9016      1.00000
      5       3.5545     -0.00000
      6       5.8210     -0.00000
      7       6.3183     -0.00000
      8       6.6665     -0.00000
      9       8.0004      0.00000
     10      10.0787      0.00000
     11      10.7763      0.00000
     12      11.1008      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3146      1.00000
      2      -8.2489      1.00000
      3      -5.0682      1.00000
      4      -0.9016      1.00000
      5       3.5545     -0.00000
      6       5.8210     -0.00000
      7       6.3183     -0.00000
      8       6.6665     -0.00000
      9       8.0004      0.00000
     10      10.0787      0.00000
     11      10.7763      0.00000
     12      11.1008      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4487      1.00000
      2      -6.3766      1.00000
      3      -3.1943      1.00000
      4       0.7665      1.00000
      5       1.8459      0.51120
      6       3.6775     -0.00000
      7       5.2892     -0.00000
      8       6.5421     -0.00000
      9       7.7128      0.00000
     10       7.9708      0.00000
     11       9.9467      0.00000
     12      10.0364      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4487      1.00000
      2      -6.3766      1.00000
      3      -3.1943      1.00000
      4       0.7665      1.00000
      5       1.8459      0.51120
      6       3.6775     -0.00000
      7       5.2892     -0.00000
      8       6.5421     -0.00000
      9       7.7128      0.00000
     10       7.9708      0.00000
     11       9.9467      0.00000
     12      10.0364      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4487      1.00000
      2      -6.3766      1.00000
      3      -3.1943      1.00000
      4       0.7665      1.00000
      5       1.8459      0.51120
      6       3.6775     -0.00000
      7       5.2892     -0.00000
      8       6.5421     -0.00000
      9       7.7128      0.00000
     10       7.9708      0.00000
     11       9.9467      0.00000
     12      10.0364      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8256      1.00000
      2      -3.7662      1.00000
      3      -2.4994      1.00000
      4      -0.7697      1.00000
      5       0.0548      1.00000
      6       2.8134     -0.00000
      7       3.5957     -0.00000
      8       6.4444     -0.00000
      9       7.5598      0.00000
     10       9.3666      0.00000
     11       9.5929      0.00000
     12      11.0173      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.8256      1.00000
      2      -3.7662      1.00000
      3      -2.4994      1.00000
      4      -0.7697      1.00000
      5       0.0548      1.00000
      6       2.8134     -0.00000
      7       3.5957     -0.00000
      8       6.4444     -0.00000
      9       7.5598      0.00000
     10       9.3666      0.00000
     11       9.5929      0.00000
     12      11.0173      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.8256      1.00000
      2      -3.7662      1.00000
      3      -2.4994      1.00000
      4      -0.7697      1.00000
      5       0.0548      1.00000
      6       2.8134     -0.00000
      7       3.5957     -0.00000
      8       6.4444     -0.00000
      9       7.5598      0.00000
     10       9.3666      0.00000
     11       9.5929      0.00000
     12      11.0173      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.6869      1.00000
      2      -8.6225      1.00000
      3      -5.4450      1.00000
      4      -1.2708      1.00000
      5       3.2636     -0.00000
      6       5.7603     -0.00000
      7       6.1253     -0.00000
      8       8.6239      0.00000
      9       8.8422      0.00000
     10       9.9903      0.00000
     11      10.2172      0.00000
     12      10.3044      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.6869      1.00000
      2      -8.6225      1.00000
      3      -5.4450      1.00000
      4      -1.2708      1.00000
      5       3.2636     -0.00000
      6       5.7603     -0.00000
      7       6.1253     -0.00000
      8       8.6239      0.00000
      9       8.8422      0.00000
     10       9.9903      0.00000
     11      10.2172      0.00000
     12      10.3044      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.6869      1.00000
      2      -8.6225      1.00000
      3      -5.4450      1.00000
      4      -1.2708      1.00000
      5       3.2636     -0.00000
      6       5.7603     -0.00000
      7       6.1253     -0.00000
      8       8.6239      0.00000
      9       8.8422      0.00000
     10       9.9903      0.00000
     11      10.2172      0.00000
     12      10.3044      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.1954      1.00000
      2      -7.1269      1.00000
      3      -3.9398      1.00000
      4       0.1900      1.00000
      5       3.9047     -0.00000
      6       4.7504     -0.00000
      7       6.0654     -0.00000
      8       6.8280     -0.00000
      9       7.2591     -0.00000
     10       7.5131      0.00000
     11       8.7083      0.00000
     12       9.2151      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1954      1.00000
      2      -7.1269      1.00000
      3      -3.9398      1.00000
      4       0.1900      1.00000
      5       3.9047     -0.00000
      6       4.7504     -0.00000
      7       6.0654     -0.00000
      8       6.8280     -0.00000
      9       7.2591     -0.00000
     10       7.5131      0.00000
     11       8.7083      0.00000
     12       9.2151      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.1954      1.00000
      2      -7.1269      1.00000
      3      -3.9398      1.00000
      4       0.1900      1.00000
      5       3.9047     -0.00000
      6       4.7504     -0.00000
      7       6.0654     -0.00000
      8       6.8280     -0.00000
      9       7.2591     -0.00000
     10       7.5131      0.00000
     11       8.7083      0.00000
     12       9.2151      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.1954      1.00000
      2      -7.1269      1.00000
      3      -3.9398      1.00000
      4       0.1900      1.00000
      5       3.9047     -0.00000
      6       4.7504     -0.00000
      7       6.0654     -0.00000
      8       6.8280     -0.00000
      9       7.2591     -0.00000
     10       7.5131      0.00000
     11       8.7083      0.00000
     12       9.2151      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1954      1.00000
      2      -7.1269      1.00000
      3      -3.9398      1.00000
      4       0.1900      1.00000
      5       3.9047     -0.00000
      6       4.7504     -0.00000
      7       6.0654     -0.00000
      8       6.8280     -0.00000
      9       7.2591     -0.00000
     10       7.5131      0.00000
     11       8.7083      0.00000
     12       9.2151      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.1954      1.00000
      2      -7.1269      1.00000
      3      -3.9398      1.00000
      4       0.1900      1.00000
      5       3.9047     -0.00000
      6       4.7504     -0.00000
      7       6.0654     -0.00000
      8       6.8280     -0.00000
      9       7.2591     -0.00000
     10       7.5131      0.00000
     11       8.7083      0.00000
     12       9.2151      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.9482      1.00000
      2      -4.8788      1.00000
      3      -1.7677      1.00000
      4      -0.1587      1.00000
      5       1.8835      0.35163
      6       2.5373     -0.00001
      7       4.8443     -0.00000
      8       6.0071     -0.00000
      9       6.6876     -0.00000
     10       8.1119      0.00000
     11       8.5136      0.00000
     12       9.0462      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9482      1.00000
      2      -4.8788      1.00000
      3      -1.7677      1.00000
      4      -0.1587      1.00000
      5       1.8835      0.35163
      6       2.5373     -0.00001
      7       4.8443     -0.00000
      8       6.0071     -0.00000
      9       6.6876     -0.00000
     10       8.1119      0.00000
     11       8.5136      0.00000
     12       9.0462      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9482      1.00000
      2      -4.8788      1.00000
      3      -1.7677      1.00000
      4      -0.1587      1.00000
      5       1.8835      0.35163
      6       2.5373     -0.00001
      7       4.8443     -0.00000
      8       6.0071     -0.00000
      9       6.6876     -0.00000
     10       8.1119      0.00000
     11       8.5136      0.00000
     12       9.0462      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.9482      1.00000
      2      -4.8788      1.00000
      3      -1.7677      1.00000
      4      -0.1587      1.00000
      5       1.8835      0.35163
      6       2.5373     -0.00001
      7       4.8443     -0.00000
      8       6.0071     -0.00000
      9       6.6876     -0.00000
     10       8.1119      0.00000
     11       8.5136      0.00000
     12       9.0462      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9482      1.00000
      2      -4.8788      1.00000
      3      -1.7677      1.00000
      4      -0.1587      1.00000
      5       1.8835      0.35163
      6       2.5373     -0.00001
      7       4.8443     -0.00000
      8       6.0071     -0.00000
      9       6.6876     -0.00000
     10       8.1119      0.00000
     11       8.5136      0.00000
     12       9.0462      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9482      1.00000
      2      -4.8788      1.00000
      3      -1.7677      1.00000
      4      -0.1587      1.00000
      5       1.8835      0.35163
      6       2.5373     -0.00001
      7       4.8443     -0.00000
      8       6.0071     -0.00000
      9       6.6876     -0.00000
     10       8.1119      0.00000
     11       8.5136      0.00000
     12       9.0462      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.9746      1.00000
      2      -3.9272      1.00000
      3      -2.2152      1.00000
      4      -1.5265      1.00000
      5       1.2478      1.00009
      6       1.5816      1.03366
      7       5.0906     -0.00000
      8       5.2273     -0.00000
      9       6.0011     -0.00000
     10       7.7050      0.00000
     11       8.9500      0.00000
     12       9.4386      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.9746      1.00000
      2      -3.9272      1.00000
      3      -2.2152      1.00000
      4      -1.5265      1.00000
      5       1.2478      1.00009
      6       1.5816      1.03366
      7       5.0906     -0.00000
      8       5.2273     -0.00000
      9       6.0011     -0.00000
     10       7.7050      0.00000
     11       8.9500      0.00000
     12       9.4386      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.9746      1.00000
      2      -3.9272      1.00000
      3      -2.2152      1.00000
      4      -1.5265      1.00000
      5       1.2478      1.00009
      6       1.5816      1.03366
      7       5.0906     -0.00000
      8       5.2273     -0.00000
      9       6.0011     -0.00000
     10       7.7050      0.00000
     11       8.9500      0.00000
     12       9.4386      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.3211      1.00000
      2      -5.2543      1.00000
      3      -2.0860      1.00000
      4       1.7190      0.94181
      5       2.7926     -0.00000
      6       2.9800     -0.00000
      7       4.3512     -0.00000
      8       5.0016     -0.00000
      9       6.3921     -0.00000
     10       7.4167      0.00000
     11       7.8368      0.00000
     12       8.8190      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.3211      1.00000
      2      -5.2543      1.00000
      3      -2.0860      1.00000
      4       1.7190      0.94181
      5       2.7926     -0.00000
      6       2.9800     -0.00000
      7       4.3512     -0.00000
      8       5.0016     -0.00000
      9       6.3921     -0.00000
     10       7.4167      0.00000
     11       7.8368      0.00000
     12       8.8190      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.3211      1.00000
      2      -5.2543      1.00000
      3      -2.0860      1.00000
      4       1.7190      0.94181
      5       2.7926     -0.00000
      6       2.9800     -0.00000
      7       4.3512     -0.00000
      8       5.0016     -0.00000
      9       6.3921     -0.00000
     10       7.4167      0.00000
     11       7.8368      0.00000
     12       8.8190      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.6856      1.00000
      2      -2.6576      1.00000
      3      -1.3747      1.00000
      4       0.2768      1.00000
      5       1.0389      1.00000
      6       1.9999      0.02270
      7       3.7426     -0.00000
      8       4.3788     -0.00000
      9       4.7531     -0.00000
     10       7.0038     -0.00000
     11       7.4671      0.00000
     12       8.6033      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.6856      1.00000
      2      -2.6576      1.00000
      3      -1.3747      1.00000
      4       0.2768      1.00000
      5       1.0389      1.00000
      6       1.9999      0.02270
      7       3.7426     -0.00000
      8       4.3788     -0.00000
      9       4.7531     -0.00000
     10       7.0038     -0.00000
     11       7.4671      0.00000
     12       8.6033      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6856      1.00000
      2      -2.6576      1.00000
      3      -1.3747      1.00000
      4       0.2768      1.00000
      5       1.0389      1.00000
      6       1.9999      0.02270
      7       3.7426     -0.00000
      8       4.3788     -0.00000
      9       4.7531     -0.00000
     10       7.0038     -0.00000
     11       7.4671      0.00000
     12       8.6033      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.6856      1.00000
      2      -2.6576      1.00000
      3      -1.3747      1.00000
      4       0.2768      1.00000
      5       1.0389      1.00000
      6       1.9999      0.02270
      7       3.7426     -0.00000
      8       4.3788     -0.00000
      9       4.7531     -0.00000
     10       7.0038     -0.00000
     11       7.4671      0.00000
     12       8.6033      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.6856      1.00000
      2      -2.6576      1.00000
      3      -1.3747      1.00000
      4       0.2768      1.00000
      5       1.0389      1.00000
      6       1.9999      0.02270
      7       3.7426     -0.00000
      8       4.3788     -0.00000
      9       4.7531     -0.00000
     10       7.0038     -0.00000
     11       7.4671      0.00000
     12       8.6033      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6856      1.00000
      2      -2.6576      1.00000
      3      -1.3747      1.00000
      4       0.2768      1.00000
      5       1.0389      1.00000
      6       1.9999      0.02270
      7       3.7426     -0.00000
      8       4.3788     -0.00000
      9       4.7531     -0.00000
     10       7.0038     -0.00000
     11       7.4671      0.00000
     12       8.6033      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.7559      1.00000
      2      -1.7206      1.00000
      3      -1.6166      1.00000
      4      -0.3236      1.00000
      5       0.6208      1.00000
      6       0.6318      1.00000
      7       3.6184     -0.00000
      8       3.6364     -0.00000
      9       4.0609     -0.00000
     10       7.2040     -0.00000
     11       7.2155     -0.00000
     12       7.2313     -0.00000
 Fermi energy:         1.8519764929

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7874      1.00000
      2      -9.7241      1.00000
      3      -6.5629      1.00000
      4      -2.3650      1.00000
      5       2.3325     -0.00180
      6       4.8740     -0.00000
      7       5.2336     -0.00000
      8       9.0953      0.00000
      9       9.4314      0.00000
     10      14.9972      0.00000
     11      15.0055      0.00000
     12      15.1236      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4155      1.00000
      2      -9.3514      1.00000
      3      -6.1870      1.00000
      4      -1.9965      1.00000
      5       2.6485     -0.00000
      6       5.1774     -0.00000
      7       5.5351     -0.00000
      8       9.3333      0.00000
      9       9.7014      0.00000
     10      11.0098      0.00000
     11      12.5197      0.00000
     12      12.8263      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.4155      1.00000
      2      -9.3514      1.00000
      3      -6.1870      1.00000
      4      -1.9965      1.00000
      5       2.6485     -0.00000
      6       5.1774     -0.00000
      7       5.5351     -0.00000
      8       9.3333      0.00000
      9       9.7014      0.00000
     10      11.0098      0.00000
     11      12.5197      0.00000
     12      12.8263      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.4155      1.00000
      2      -9.3514      1.00000
      3      -6.1870      1.00000
      4      -1.9965      1.00000
      5       2.6485     -0.00000
      6       5.1774     -0.00000
      7       5.5351     -0.00000
      8       9.3333      0.00000
      9       9.7014      0.00000
     10      11.0098      0.00000
     11      12.5197      0.00000
     12      12.8263      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2986      1.00000
      2      -8.2311      1.00000
      3      -5.0570      1.00000
      4      -0.8871      1.00000
      5       3.5626     -0.00000
      6       5.8310     -0.00000
      7       6.3240     -0.00000
      8       6.6754     -0.00000
      9       8.0200      0.00000
     10      10.0855      0.00000
     11      10.7815      0.00000
     12      11.1144      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2986      1.00000
      2      -8.2311      1.00000
      3      -5.0570      1.00000
      4      -0.8871      1.00000
      5       3.5626     -0.00000
      6       5.8310     -0.00000
      7       6.3240     -0.00000
      8       6.6754     -0.00000
      9       8.0200      0.00000
     10      10.0855      0.00000
     11      10.7815      0.00000
     12      11.1144      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2986      1.00000
      2      -8.2311      1.00000
      3      -5.0570      1.00000
      4      -0.8871      1.00000
      5       3.5626     -0.00000
      6       5.8310     -0.00000
      7       6.3240     -0.00000
      8       6.6754     -0.00000
      9       8.0200      0.00000
     10      10.0855      0.00000
     11      10.7815      0.00000
     12      11.1144      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4312      1.00000
      2      -6.3570      1.00000
      3      -3.1827      1.00000
      4       0.7815      1.00000
      5       1.8711      0.43195
      6       3.7019     -0.00000
      7       5.2963     -0.00000
      8       6.5540     -0.00000
      9       7.7162      0.00000
     10       7.9733      0.00000
     11       9.9608      0.00000
     12      10.0478      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4312      1.00000
      2      -6.3570      1.00000
      3      -3.1827      1.00000
      4       0.7815      1.00000
      5       1.8711      0.43195
      6       3.7019     -0.00000
      7       5.2963     -0.00000
      8       6.5540     -0.00000
      9       7.7162      0.00000
     10       7.9733      0.00000
     11       9.9608      0.00000
     12      10.0478      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4312      1.00000
      2      -6.3570      1.00000
      3      -3.1827      1.00000
      4       0.7815      1.00000
      5       1.8711      0.43195
      6       3.7019     -0.00000
      7       5.2963     -0.00000
      8       6.5540     -0.00000
      9       7.7162      0.00000
     10       7.9733      0.00000
     11       9.9608      0.00000
     12      10.0478      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8058      1.00000
      2      -3.7434      1.00000
      3      -2.4775      1.00000
      4      -0.7520      1.00000
      5       0.0778      1.00000
      6       2.8262     -0.00000
      7       3.6095     -0.00000
      8       6.4568     -0.00000
      9       7.5671      0.00000
     10       9.3810      0.00000
     11       9.6001      0.00000
     12      11.0317      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.8058      1.00000
      2      -3.7434      1.00000
      3      -2.4775      1.00000
      4      -0.7520      1.00000
      5       0.0778      1.00000
      6       2.8262     -0.00000
      7       3.6095     -0.00000
      8       6.4568     -0.00000
      9       7.5671      0.00000
     10       9.3810      0.00000
     11       9.6001      0.00000
     12      11.0317      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.8058      1.00000
      2      -3.7434      1.00000
      3      -2.4775      1.00000
      4      -0.7520      1.00000
      5       0.0778      1.00000
      6       2.8262     -0.00000
      7       3.6095     -0.00000
      8       6.4568     -0.00000
      9       7.5671      0.00000
     10       9.3810      0.00000
     11       9.6001      0.00000
     12      11.0317      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.6711      1.00000
      2      -8.6050      1.00000
      3      -5.4339      1.00000
      4      -1.2566      1.00000
      5       3.2711     -0.00000
      6       5.7635     -0.00000
      7       6.1280     -0.00000
      8       8.6378      0.00000
      9       8.8595      0.00000
     10       9.9995      0.00000
     11      10.2236      0.00000
     12      10.3188      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.6711      1.00000
      2      -8.6050      1.00000
      3      -5.4339      1.00000
      4      -1.2566      1.00000
      5       3.2711     -0.00000
      6       5.7635     -0.00000
      7       6.1280     -0.00000
      8       8.6378      0.00000
      9       8.8595      0.00000
     10       9.9995      0.00000
     11      10.2236      0.00000
     12      10.3188      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.6711      1.00000
      2      -8.6050      1.00000
      3      -5.4339      1.00000
      4      -1.2566      1.00000
      5       3.2711     -0.00000
      6       5.7635     -0.00000
      7       6.1280     -0.00000
      8       8.6378      0.00000
      9       8.8595      0.00000
     10       9.9995      0.00000
     11      10.2236      0.00000
     12      10.3188      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.1786      1.00000
      2      -7.1082      1.00000
      3      -3.9283      1.00000
      4       0.2048      1.00000
      5       3.9244     -0.00000
      6       4.7605     -0.00000
      7       6.0864     -0.00000
      8       6.8378     -0.00000
      9       7.2654     -0.00000
     10       7.5200      0.00000
     11       8.7222      0.00000
     12       9.2284      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1786      1.00000
      2      -7.1082      1.00000
      3      -3.9283      1.00000
      4       0.2048      1.00000
      5       3.9244     -0.00000
      6       4.7605     -0.00000
      7       6.0864     -0.00000
      8       6.8378     -0.00000
      9       7.2654     -0.00000
     10       7.5200      0.00000
     11       8.7222      0.00000
     12       9.2284      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.1786      1.00000
      2      -7.1082      1.00000
      3      -3.9283      1.00000
      4       0.2048      1.00000
      5       3.9244     -0.00000
      6       4.7605     -0.00000
      7       6.0864     -0.00000
      8       6.8378     -0.00000
      9       7.2654     -0.00000
     10       7.5200      0.00000
     11       8.7222      0.00000
     12       9.2284      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.1786      1.00000
      2      -7.1082      1.00000
      3      -3.9283      1.00000
      4       0.2048      1.00000
      5       3.9244     -0.00000
      6       4.7605     -0.00000
      7       6.0864     -0.00000
      8       6.8378     -0.00000
      9       7.2654     -0.00000
     10       7.5200      0.00000
     11       8.7222      0.00000
     12       9.2284      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1786      1.00000
      2      -7.1082      1.00000
      3      -3.9283      1.00000
      4       0.2048      1.00000
      5       3.9244     -0.00000
      6       4.7605     -0.00000
      7       6.0864     -0.00000
      8       6.8378     -0.00000
      9       7.2654     -0.00000
     10       7.5200      0.00000
     11       8.7222      0.00000
     12       9.2284      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.1786      1.00000
      2      -7.1082      1.00000
      3      -3.9283      1.00000
      4       0.2048      1.00000
      5       3.9244     -0.00000
      6       4.7605     -0.00000
      7       6.0864     -0.00000
      8       6.8378     -0.00000
      9       7.2654     -0.00000
     10       7.5200      0.00000
     11       8.7222      0.00000
     12       9.2284      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.9296      1.00000
      2      -4.8578      1.00000
      3      -1.7560      1.00000
      4      -0.1358      1.00000
      5       1.9114      0.27129
      6       2.5506     -0.00000
      7       4.8569     -0.00000
      8       6.0218     -0.00000
      9       6.6978     -0.00000
     10       8.1276      0.00000
     11       8.5229      0.00000
     12       9.0495      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9296      1.00000
      2      -4.8578      1.00000
      3      -1.7560      1.00000
      4      -0.1358      1.00000
      5       1.9114      0.27129
      6       2.5506     -0.00000
      7       4.8569     -0.00000
      8       6.0218     -0.00000
      9       6.6978     -0.00000
     10       8.1276      0.00000
     11       8.5229      0.00000
     12       9.0495      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9296      1.00000
      2      -4.8578      1.00000
      3      -1.7560      1.00000
      4      -0.1358      1.00000
      5       1.9114      0.27129
      6       2.5506     -0.00000
      7       4.8569     -0.00000
      8       6.0218     -0.00000
      9       6.6978     -0.00000
     10       8.1276      0.00000
     11       8.5229      0.00000
     12       9.0495      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.9296      1.00000
      2      -4.8578      1.00000
      3      -1.7560      1.00000
      4      -0.1358      1.00000
      5       1.9114      0.27129
      6       2.5506     -0.00000
      7       4.8569     -0.00000
      8       6.0218     -0.00000
      9       6.6978     -0.00000
     10       8.1276      0.00000
     11       8.5229      0.00000
     12       9.0495      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9296      1.00000
      2      -4.8578      1.00000
      3      -1.7560      1.00000
      4      -0.1358      1.00000
      5       1.9114      0.27129
      6       2.5506     -0.00000
      7       4.8569     -0.00000
      8       6.0218     -0.00000
      9       6.6978     -0.00000
     10       8.1276      0.00000
     11       8.5229      0.00000
     12       9.0495      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9296      1.00000
      2      -4.8578      1.00000
      3      -1.7560      1.00000
      4      -0.1358      1.00000
      5       1.9114      0.27129
      6       2.5506     -0.00000
      7       4.8569     -0.00000
      8       6.0218     -0.00000
      9       6.6978     -0.00000
     10       8.1276      0.00000
     11       8.5229      0.00000
     12       9.0495      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.9560      1.00000
      2      -3.9040      1.00000
      3      -2.1908      1.00000
      4      -1.5030      1.00000
      5       1.2649      1.00013
      6       1.5911      1.03454
      7       5.1044     -0.00000
      8       5.2412     -0.00000
      9       6.0179     -0.00000
     10       7.7202      0.00000
     11       8.9575      0.00000
     12       9.4436      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.9560      1.00000
      2      -3.9040      1.00000
      3      -2.1908      1.00000
      4      -1.5030      1.00000
      5       1.2649      1.00013
      6       1.5911      1.03454
      7       5.1044     -0.00000
      8       5.2412     -0.00000
      9       6.0179     -0.00000
     10       7.7202      0.00000
     11       8.9574      0.00000
     12       9.4436      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.9560      1.00000
      2      -3.9040      1.00000
      3      -2.1908      1.00000
      4      -1.5030      1.00000
      5       1.2649      1.00013
      6       1.5911      1.03454
      7       5.1044     -0.00000
      8       5.2412     -0.00000
      9       6.0179     -0.00000
     10       7.7202      0.00000
     11       8.9575      0.00000
     12       9.4436      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.3031      1.00000
      2      -5.2342      1.00000
      3      -2.0744      1.00000
      4       1.7342      0.91715
      5       2.8166     -0.00000
      6       2.9991     -0.00000
      7       4.3727     -0.00000
      8       5.0210     -0.00000
      9       6.3992     -0.00000
     10       7.4284      0.00000
     11       7.8464      0.00000
     12       8.8225      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.3031      1.00000
      2      -5.2342      1.00000
      3      -2.0744      1.00000
      4       1.7342      0.91715
      5       2.8166     -0.00000
      6       2.9991     -0.00000
      7       4.3727     -0.00000
      8       5.0210     -0.00000
      9       6.3992     -0.00000
     10       7.4284      0.00000
     11       7.8464      0.00000
     12       8.8225      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.3031      1.00000
      2      -5.2342      1.00000
      3      -2.0744      1.00000
      4       1.7342      0.91715
      5       2.8166     -0.00000
      6       2.9991     -0.00000
      7       4.3727     -0.00000
      8       5.0210     -0.00000
      9       6.3992     -0.00000
     10       7.4284      0.00000
     11       7.8464      0.00000
     12       8.8225      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.6660      1.00000
      2      -2.6356      1.00000
      3      -1.3544      1.00000
      4       0.2928      1.00000
      5       1.0598      1.00000
      6       2.0200      0.00278
      7       3.7586     -0.00000
      8       4.3965     -0.00000
      9       4.7650     -0.00000
     10       7.0146     -0.00000
     11       7.4780      0.00000
     12       8.6104      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.6660      1.00000
      2      -2.6356      1.00000
      3      -1.3544      1.00000
      4       0.2928      1.00000
      5       1.0598      1.00000
      6       2.0200      0.00278
      7       3.7586     -0.00000
      8       4.3965     -0.00000
      9       4.7650     -0.00000
     10       7.0146     -0.00000
     11       7.4780      0.00000
     12       8.6104      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6660      1.00000
      2      -2.6356      1.00000
      3      -1.3544      1.00000
      4       0.2928      1.00000
      5       1.0598      1.00000
      6       2.0200      0.00278
      7       3.7586     -0.00000
      8       4.3965     -0.00000
      9       4.7650     -0.00000
     10       7.0146     -0.00000
     11       7.4780      0.00000
     12       8.6104      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.6660      1.00000
      2      -2.6356      1.00000
      3      -1.3544      1.00000
      4       0.2928      1.00000
      5       1.0598      1.00000
      6       2.0200      0.00278
      7       3.7586     -0.00000
      8       4.3965     -0.00000
      9       4.7650     -0.00000
     10       7.0146     -0.00000
     11       7.4780      0.00000
     12       8.6104      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.6660      1.00000
      2      -2.6356      1.00000
      3      -1.3544      1.00000
      4       0.2928      1.00000
      5       1.0598      1.00000
      6       2.0200      0.00278
      7       3.7586     -0.00000
      8       4.3965     -0.00000
      9       4.7650     -0.00000
     10       7.0146     -0.00000
     11       7.4780      0.00000
     12       8.6104      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6660      1.00000
      2      -2.6356      1.00000
      3      -1.3544      1.00000
      4       0.2928      1.00000
      5       1.0598      1.00000
      6       2.0200      0.00278
      7       3.7586     -0.00000
      8       4.3965     -0.00000
      9       4.7650     -0.00000
     10       7.0146     -0.00000
     11       7.4780      0.00000
     12       8.6104      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.7382      1.00000
      2      -1.7026      1.00000
      3      -1.5918      1.00000
      4      -0.2999      1.00000
      5       0.6416      1.00000
      6       0.6522      1.00000
      7       3.6330     -0.00000
      8       3.6513     -0.00000
      9       4.0687     -0.00000
     10       7.2155     -0.00000
     11       7.2270     -0.00000
     12       7.2433     -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
  8.112  13.850  -0.000  -0.001  -0.000  -0.000  -0.004  -0.000
 13.850  23.639  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.001  -0.002  -0.000   1.879  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.471
 -0.000  -0.000   5.471  -0.000   0.000  15.796  -0.000   0.000
 -0.004  -0.007  -0.000   5.474  -0.000  -0.000  15.804  -0.000
 -0.000  -0.000   0.000  -0.000   5.471   0.000  -0.000  15.796
 pseudopotential strength for first ion, spin component:           2
  8.112  13.849  -0.000  -0.001  -0.000  -0.000  -0.004  -0.000
 13.849  23.639  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.001  -0.002  -0.000   1.879  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.471
 -0.000  -0.000   5.471  -0.000   0.000  15.796  -0.000   0.000
 -0.004  -0.007  -0.000   5.474  -0.000  -0.000  15.804  -0.000
 -0.000  -0.000   0.000  -0.000   5.471   0.000  -0.000  15.796
 total augmentation occupancy for first ion, spin component:           1
116.762 -62.358  -0.000  -0.282   0.000   0.000   0.011  -0.000
-62.358  33.303   0.000   0.141  -0.000  -0.000  -0.004   0.000
 -0.000   0.000   2.098   0.000  -0.000  -0.325  -0.000   0.000
 -0.282   0.141   0.000   1.701   0.000  -0.000  -0.261  -0.000
  0.000  -0.000  -0.000   0.000   2.098   0.000  -0.000  -0.325
  0.000  -0.000  -0.325  -0.000   0.000   0.051   0.000  -0.000
  0.011  -0.004  -0.000  -0.261  -0.000   0.000   0.040   0.000
 -0.000   0.000   0.000  -0.000  -0.325  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.248  -0.131   0.000  -0.011  -0.000  -0.000   0.002   0.000
 -0.131   0.070  -0.000   0.006   0.000   0.000  -0.001  -0.000
  0.000  -0.000   0.007  -0.000   0.000  -0.001   0.000  -0.000
 -0.011   0.006  -0.000   0.003   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.007  -0.000  -0.000  -0.001
 -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000
  0.002  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     40.8832: real time     41.1662
    FORNL :  cpu time      0.2573: real time      0.2615
    FORCOR:  cpu time      1.7792: real time      1.7896
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.139E-06 0.109E-06 0.119E+03   -.910E-13 -.526E-13 -.118E+03   -.264E-06 -.192E-06 -.915E+00
   -.159E-06 -.563E-07 -.590E+00   0.128E-12 0.775E-13 0.551E+00   0.200E-06 0.634E-07 0.164E+00
   -.268E-06 -.151E-06 -.118E+03   -.429E-13 -.254E-13 0.118E+03   0.367E-06 0.264E-06 0.708E+00
 -----------------------------------------------------------------------------------------------
   -.731E-06 -.352E-06 0.359E-01   -.554E-14 -.486E-15 0.000E+00   0.303E-06 0.136E-06 -.430E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000         0.000000      0.000000     -0.262223
      2.85746      1.64976      2.34934        -0.000000     -0.000000      0.122994
      0.00000      0.00000      4.73904         0.000000      0.000000      0.139229
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.008323


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.00250839 eV

  energy  without entropy=       -7.99365952  energy(sigma->0) =       -7.99955877
 
 d Force = 0.5000063E-02[ 0.462E-02, 0.538E-02]  d Energy = 0.5161123E-02-0.161E-03
 d Force = 0.2854456E+01[ 0.285E+01, 0.286E+01]  d Ewald  = 0.2854458E+01-0.162E-05


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


    POTLOK:  cpu time      1.7813: real time      1.7918


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.166E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.6710
 eigenvalue spectrum of G is 11.6710


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


    WAVPRE:  cpu time      0.0046: real time      0.0576
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0264: real time      0.0266
    POTLOK:  cpu time      1.7819: real time      1.7929
    EDDIAG:  cpu time     72.2970: real time     72.8666
    CHARGE:  cpu time      0.1018: real time      0.1027
 writing wavefunctions
     LOOP+:  cpu time   1231.0596: real time   1240.9455


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


    POTLOK:  cpu time      0.5567: real time      0.5616
    SETDIJ:  cpu time      1.2304: real time      1.2359
    TRIAL :  cpu time     69.4541: real time     70.0092
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1026: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time     71.3491: real time     71.9163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9016299E-01  (-0.5048272E-01)
 number of electron       9.0000000 magnetization       0.0283707
 augmentation part       -0.0051659 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -313.54293722
  -exchange      EXHF   =        19.54475238
  -V(xc)+E(xc)   XCENC  =       -50.28943653
  PAW double counting   =     59764.27278140   -59703.69027674
  entropy T*S    EENTRO =        -0.00711486
  eigenvalues    EBANDS =       -29.73197719
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.91233822 eV

  energy without entropy =       -7.90522337  energy(sigma->0) =       -7.90996660
  exchange ACFDT corr.  =        -0.01178232  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5541: real time      0.5590
    SETDIJ:  cpu time      1.2299: real time      1.2356
    TRIAL :  cpu time     69.4371: real time     69.9941
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1020: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time     71.3255: real time     71.8940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3960633E-01  (-0.3651362E-01)
 number of electron       9.0000000 magnetization       0.0289984
 augmentation part       -0.0050352 magnetization       0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -312.44846937
  -exchange      EXHF   =        19.53453085
  -V(xc)+E(xc)   XCENC  =       -50.29347880
  PAW double counting   =     59627.82206882   -59567.23960639
  entropy T*S    EENTRO =        -0.00683981
  eigenvalues    EBANDS =       -30.85205828
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.95194455 eV

  energy without entropy =       -7.94510474  energy(sigma->0) =       -7.94966461
  exchange ACFDT corr.  =        -0.01126731  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5550: real time      0.5597
    SETDIJ:  cpu time      1.2222: real time      1.2280
    TRIAL :  cpu time     69.4692: real time     70.0244
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1020: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time     71.3507: real time     71.9173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2715389E-01  (-0.2158775E-01)
 number of electron       9.0000000 magnetization       0.0300710
 augmentation part       -0.0048759 magnetization       0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.41268173
  -exchange      EXHF   =        19.52377697
  -V(xc)+E(xc)   XCENC  =       -50.29766642
  PAW double counting   =     59535.10993941   -59474.52752705
  entropy T*S    EENTRO =        -0.00676646
  eigenvalues    EBANDS =       -31.90028331
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.97909844 eV

  energy without entropy =       -7.97233198  energy(sigma->0) =       -7.97684296
  exchange ACFDT corr.  =        -0.01087751  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5543: real time      0.5594
    SETDIJ:  cpu time      1.2281: real time      1.2336
    TRIAL :  cpu time     69.3480: real time     69.9013
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.1021: real time      0.1031
    --------------------------------------------
      LOOP:  cpu time     71.2350: real time     71.7999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1636958E-01  (-0.1178498E-01)
 number of electron       9.0000000 magnetization       0.0314407
 augmentation part       -0.0047209 magnetization       0.0000054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.00298849
  -exchange      EXHF   =        19.51776358
  -V(xc)+E(xc)   XCENC  =       -50.30003875
  PAW double counting   =     59568.79478495   -59508.21262810
  entropy T*S    EENTRO =        -0.00683203
  eigenvalues    EBANDS =       -32.31777824
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.99546802 eV

  energy without entropy =       -7.98863599  energy(sigma->0) =       -7.99319068
  exchange ACFDT corr.  =        -0.01176345  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5545: real time      0.5593
    SETDIJ:  cpu time      1.2278: real time      1.2335
    TRIAL :  cpu time     69.2935: real time     69.8458
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1021: real time      0.1031
    --------------------------------------------
      LOOP:  cpu time     71.1802: real time     71.7439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8449333E-02  (-0.5498468E-02)
 number of electron       9.0000000 magnetization       0.0329208
 augmentation part       -0.0045823 magnetization       0.0000064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.13592195
  -exchange      EXHF   =        19.51671927
  -V(xc)+E(xc)   XCENC  =       -50.30056262
  PAW double counting   =     59721.88700541   -59661.30529288
  entropy T*S    EENTRO =        -0.00691174
  eigenvalues    EBANDS =       -32.19121606
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.00391735 eV

  energy without entropy =       -7.99700561  energy(sigma->0) =       -8.00161344
  exchange ACFDT corr.  =        -0.01164991  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5553: real time      0.5603
    SETDIJ:  cpu time      1.2103: real time      1.2157
    TRIAL :  cpu time     69.3428: real time     69.8970
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1011: real time      0.1020
    --------------------------------------------
      LOOP:  cpu time     71.2117: real time     71.7774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4051528E-02  (-0.3016128E-02)
 number of electron       9.0000000 magnetization       0.0344297
 augmentation part       -0.0044570 magnetization       0.0000070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.43397610
  -exchange      EXHF   =        19.51820615
  -V(xc)+E(xc)   XCENC  =       -50.30014576
  PAW double counting   =     59956.49564030   -59895.91439704
  entropy T*S    EENTRO =        -0.00694188
  eigenvalues    EBANDS =       -31.89856818
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.00796888 eV

  energy without entropy =       -8.00102700  energy(sigma->0) =       -8.00565492
  exchange ACFDT corr.  =        -0.01159278  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5544: real time      0.5595
    SETDIJ:  cpu time      1.2129: real time      1.2184
    TRIAL :  cpu time     69.3793: real time     69.9340
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.1020: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time     71.2511: real time     71.8175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2231155E-02  (-0.1545034E-02)
 number of electron       9.0000000 magnetization       0.0359637
 augmentation part       -0.0043423 magnetization       0.0000074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.62654228
  -exchange      EXHF   =        19.51991734
  -V(xc)+E(xc)   XCENC  =       -50.29960855
  PAW double counting   =     60232.18137547   -60171.60046500
  entropy T*S    EENTRO =        -0.00692227
  eigenvalues    EBANDS =       -31.71011863
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01020004 eV

  energy without entropy =       -8.00327776  energy(sigma->0) =       -8.00789261
  exchange ACFDT corr.  =        -0.01133972  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5541: real time      0.5588
    SETDIJ:  cpu time      1.2288: real time      1.2345
    TRIAL :  cpu time     69.3283: real time     69.8800
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1019: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time     71.2151: real time     71.7783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1188140E-02  (-0.9948688E-03)
 number of electron       9.0000000 magnetization       0.0375497
 augmentation part       -0.0042384 magnetization       0.0000076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.66320823
  -exchange      EXHF   =        19.52086339
  -V(xc)+E(xc)   XCENC  =       -50.29933426
  PAW double counting   =     60511.64299045   -60451.06221215
  entropy T*S    EENTRO =        -0.00687878
  eigenvalues    EBANDS =       -31.67574859
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01138818 eV

  energy without entropy =       -8.00450939  energy(sigma->0) =       -8.00909525
  exchange ACFDT corr.  =        -0.01129853  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5541: real time      0.5592
    SETDIJ:  cpu time      1.2113: real time      1.2168
    TRIAL :  cpu time     69.3664: real time     69.9231
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1018: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time     71.2359: real time     71.8042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8228533E-03  (-0.6515218E-03)
 number of electron       9.0000000 magnetization       0.0392149
 augmentation part       -0.0041450 magnetization       0.0000077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.61304422
  -exchange      EXHF   =        19.52103989
  -V(xc)+E(xc)   XCENC  =       -50.29933916
  PAW double counting   =     60769.70079195   -60709.12010178
  entropy T*S    EENTRO =        -0.00683420
  eigenvalues    EBANDS =       -31.72686240
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01221103 eV

  energy without entropy =       -8.00537683  energy(sigma->0) =       -8.00993296
  exchange ACFDT corr.  =        -0.01121676  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5542: real time      0.5592
    SETDIJ:  cpu time      1.2279: real time      1.2334
    TRIAL :  cpu time     69.2879: real time     69.8427
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1021: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time     71.1743: real time     71.7410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5171737E-03  (-0.3559364E-03)
 number of electron       9.0000000 magnetization       0.0409729
 augmentation part       -0.0040611 magnetization       0.0000079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55583931
  -exchange      EXHF   =        19.52085560
  -V(xc)+E(xc)   XCENC  =       -50.29947964
  PAW double counting   =     60997.59680460   -60937.01610648
  entropy T*S    EENTRO =        -0.00679769
  eigenvalues    EBANDS =       -31.78431226
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01272820 eV

  energy without entropy =       -8.00593051  energy(sigma->0) =       -8.01046231
  exchange ACFDT corr.  =        -0.01114331  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5547: real time      0.5595
    SETDIJ:  cpu time      1.2270: real time      1.2327
    TRIAL :  cpu time     69.3431: real time     69.8993
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1023: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time     71.2294: real time     71.7971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2889376E-03  (-0.2173979E-03)
 number of electron       9.0000000 magnetization       0.0428238
 augmentation part       -0.0039852 magnetization       0.0000081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.53062199
  -exchange      EXHF   =        19.52065454
  -V(xc)+E(xc)   XCENC  =       -50.29963032
  PAW double counting   =     61197.43143604   -61136.85077048
  entropy T*S    EENTRO =        -0.00676743
  eigenvalues    EBANDS =       -31.80947073
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01301714 eV

  energy without entropy =       -8.00624971  energy(sigma->0) =       -8.01076133
  exchange ACFDT corr.  =        -0.01109236  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5546: real time      0.5596
    SETDIJ:  cpu time      1.2298: real time      1.2353
    TRIAL :  cpu time     69.4245: real time     69.9720
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1022: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time     71.3134: real time     71.8724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1760780E-03  (-0.1179336E-03)
 number of electron       9.0000000 magnetization       0.0447622
 augmentation part       -0.0039166 magnetization       0.0000086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.53539140
  -exchange      EXHF   =        19.52057185
  -V(xc)+E(xc)   XCENC  =       -50.29974263
  PAW double counting   =     61374.29160905   -61313.71100585
  entropy T*S    EENTRO =        -0.00673739
  eigenvalues    EBANDS =       -31.80465030
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01319322 eV

  energy without entropy =       -8.00645583  energy(sigma->0) =       -8.01094742
  exchange ACFDT corr.  =        -0.01105685  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5542: real time      0.5591
    SETDIJ:  cpu time      1.2275: real time      1.2330
    TRIAL :  cpu time     69.4073: real time     69.9602
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1027: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time     71.2939: real time     71.8584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9347284E-04  (-0.6425890E-04)
 number of electron       9.0000000 magnetization       0.0467832
 augmentation part       -0.0038571 magnetization       0.0000089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.54992812
  -exchange      EXHF   =        19.52059262
  -V(xc)+E(xc)   XCENC  =       -50.29981566
  PAW double counting   =     61531.76510748   -61471.18458465
  entropy T*S    EENTRO =        -0.00670285
  eigenvalues    EBANDS =       -31.79010447
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01328669 eV

  energy without entropy =       -8.00658384  energy(sigma->0) =       -8.01105241
  exchange ACFDT corr.  =        -0.01102391  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5554: real time      0.5603
    SETDIJ:  cpu time      1.2292: real time      1.2349
    TRIAL :  cpu time     69.3744: real time     69.9247
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1032: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time     71.2647: real time     71.8266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5471629E-04  (-0.4521360E-04)
 number of electron       9.0000000 magnetization       0.0488865
 augmentation part       -0.0038063 magnetization       0.0000092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55811659
  -exchange      EXHF   =        19.52065409
  -V(xc)+E(xc)   XCENC  =       -50.29986656
  PAW double counting   =     61668.20698754   -61607.62656594
  entropy T*S    EENTRO =        -0.00666235
  eigenvalues    EBANDS =       -31.78191458
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01334141 eV

  energy without entropy =       -8.00667905  energy(sigma->0) =       -8.01112062
  exchange ACFDT corr.  =        -0.01098405  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5554: real time      0.5604
    SETDIJ:  cpu time      1.2290: real time      1.2345
    TRIAL :  cpu time     69.3744: real time     69.9250
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1029: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time     71.2639: real time     71.8261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4006037E-04  (-0.3454848E-04)
 number of electron       9.0000000 magnetization       0.0510757
 augmentation part       -0.0037626 magnetization       0.0000095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55664248
  -exchange      EXHF   =        19.52070684
  -V(xc)+E(xc)   XCENC  =       -50.29991277
  PAW double counting   =     61785.19876023   -61724.61841419
  entropy T*S    EENTRO =        -0.00661698
  eigenvalues    EBANDS =       -31.78340025
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01338147 eV

  energy without entropy =       -8.00676449  energy(sigma->0) =       -8.01117581
  exchange ACFDT corr.  =        -0.01093457  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.5554: real time      0.5605
    SETDIJ:  cpu time      1.2270: real time      1.2326
    TRIAL :  cpu time     69.3710: real time     69.9213
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1037: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time     71.2594: real time     71.8214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3201935E-04  (-0.3033833E-04)
 number of electron       9.0000000 magnetization       0.0533557
 augmentation part       -0.0037241 magnetization       0.0000094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55053652
  -exchange      EXHF   =        19.52074370
  -V(xc)+E(xc)   XCENC  =       -50.29995466
  PAW double counting   =     61885.83178867   -61825.25151287
  entropy T*S    EENTRO =        -0.00656836
  eigenvalues    EBANDS =       -31.78950833
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01341349 eV

  energy without entropy =       -8.00684513  energy(sigma->0) =       -8.01122403
  exchange ACFDT corr.  =        -0.01087797  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.5545: real time      0.5592
    SETDIJ:  cpu time      1.2284: real time      1.2343
    TRIAL :  cpu time     69.3208: real time     69.8721
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1035: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time     71.2097: real time     71.7724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2903650E-04  (-0.2841292E-04)
 number of electron       9.0000000 magnetization       0.0557297
 augmentation part       -0.0036893 magnetization       0.0000088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.54581509
  -exchange      EXHF   =        19.52078311
  -V(xc)+E(xc)   XCENC  =       -50.29998729
  PAW double counting   =     61973.74134775   -61913.16112873
  entropy T*S    EENTRO =        -0.00651719
  eigenvalues    EBANDS =       -31.79425741
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01344252 eV

  energy without entropy =       -8.00692533  energy(sigma->0) =       -8.01127012
  exchange ACFDT corr.  =        -0.01081820  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.5542: real time      0.5592
    SETDIJ:  cpu time      1.2291: real time      1.2347
    TRIAL :  cpu time     69.4772: real time     70.0285
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1040: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time     71.3670: real time     71.9299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2753545E-04  (-0.2751171E-04)
 number of electron       9.0000000 magnetization       0.0581986
 augmentation part       -0.0036576 magnetization       0.0000079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.54508078
  -exchange      EXHF   =        19.52083991
  -V(xc)+E(xc)   XCENC  =       -50.30000742
  PAW double counting   =     62052.19606969   -61991.61590772
  entropy T*S    EENTRO =        -0.00646290
  eigenvalues    EBANDS =       -31.79505003
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01347006 eV

  energy without entropy =       -8.00700716  energy(sigma->0) =       -8.01131576
  exchange ACFDT corr.  =        -0.01075729  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.5555: real time      0.5603
    SETDIJ:  cpu time      1.2289: real time      1.2347
    TRIAL :  cpu time     69.4259: real time     69.9799
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1034: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time     71.3160: real time     71.8816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2705120E-04  (-0.2752975E-04)
 number of electron       9.0000000 magnetization       0.0607626
 augmentation part       -0.0036294 magnetization       0.0000066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.54727065
  -exchange      EXHF   =        19.52091351
  -V(xc)+E(xc)   XCENC  =       -50.30001742
  PAW double counting   =     62122.84960335   -62062.26949052
  entropy T*S    EENTRO =        -0.00640429
  eigenvalues    EBANDS =       -31.79295598
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01349711 eV

  energy without entropy =       -8.00709282  energy(sigma->0) =       -8.01136235
  exchange ACFDT corr.  =        -0.01069448  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.5551: real time      0.5601
    SETDIJ:  cpu time      1.2288: real time      1.2344
    TRIAL :  cpu time     69.4544: real time     70.0086
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1038: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time     71.3446: real time     71.9107

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2726678E-04  (-0.2800297E-04)
 number of electron       9.0000000 magnetization       0.0634214
 augmentation part       -0.0036048 magnetization       0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.54987668
  -exchange      EXHF   =        19.52099622
  -V(xc)+E(xc)   XCENC  =       -50.30002194
  PAW double counting   =     62185.61070504   -62125.03061103
  entropy T*S    EENTRO =        -0.00634040
  eigenvalues    EBANDS =       -31.79049519
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01352438 eV

  energy without entropy =       -8.00718397  energy(sigma->0) =       -8.01141091
  exchange ACFDT corr.  =        -0.01062748  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.5549: real time      0.5596
    SETDIJ:  cpu time      1.2270: real time      1.2327
    TRIAL :  cpu time     69.4218: real time     69.9739
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1038: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     71.3098: real time     71.8735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2791970E-04  (-0.2894952E-04)
 number of electron       9.0000000 magnetization       0.0661749
 augmentation part       -0.0035839 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55121192
  -exchange      EXHF   =        19.52108222
  -V(xc)+E(xc)   XCENC  =       -50.30002519
  PAW double counting   =     62240.70698642   -62180.12691416
  entropy T*S    EENTRO =        -0.00627091
  eigenvalues    EBANDS =       -31.78931277
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01355230 eV

  energy without entropy =       -8.00728139  energy(sigma->0) =       -8.01146199
  exchange ACFDT corr.  =        -0.01055446  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.5552: real time      0.5601
    SETDIJ:  cpu time      1.2127: real time      1.2182
    TRIAL :  cpu time     69.3876: real time     69.9361
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1036: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time     71.2618: real time     71.8217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2900568E-04  (-0.3023923E-04)
 number of electron       9.0000000 magnetization       0.0690237
 augmentation part       -0.0035661 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55120067
  -exchange      EXHF   =        19.52117166
  -V(xc)+E(xc)   XCENC  =       -50.30002766
  PAW double counting   =     62288.34772586   -62227.76767410
  entropy T*S    EENTRO =        -0.00619581
  eigenvalues    EBANDS =       -31.78948898
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01358130 eV

  energy without entropy =       -8.00738550  energy(sigma->0) =       -8.01151603
  exchange ACFDT corr.  =        -0.01047491  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  23)  ---------------------------------------


    POTLOK:  cpu time      0.5557: real time      0.5606
    SETDIJ:  cpu time      1.2251: real time      1.2306
    TRIAL :  cpu time     69.3976: real time     69.9566
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1040: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time     71.2847: real time     71.8550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3038204E-04  (-0.3177188E-04)
 number of electron       9.0000000 magnetization       0.0719677
 augmentation part       -0.0035513 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55069860
  -exchange      EXHF   =        19.52126839
  -V(xc)+E(xc)   XCENC  =       -50.30002888
  PAW double counting   =     62329.20273962   -62268.62271845
  entropy T*S    EENTRO =        -0.00611508
  eigenvalues    EBANDS =       -31.79016145
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01361168 eV

  energy without entropy =       -8.00749660  energy(sigma->0) =       -8.01157332
  exchange ACFDT corr.  =        -0.01038916  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  24)  ---------------------------------------


    POTLOK:  cpu time      0.5555: real time      0.5602
    SETDIJ:  cpu time      1.2276: real time      1.2333
    TRIAL :  cpu time     69.3510: real time     69.9073
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1038: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     71.2402: real time     71.8079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3198989E-04  (-0.3352086E-04)
 number of electron       9.0000000 magnetization       0.0750056
 augmentation part       -0.0035390 magnetization      -0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55046083
  -exchange      EXHF   =        19.52137538
  -V(xc)+E(xc)   XCENC  =       -50.30002739
  PAW double counting   =     62363.89371567   -62303.31371231
  entropy T*S    EENTRO =        -0.00602854
  eigenvalues    EBANDS =       -31.79060261
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01364367 eV

  energy without entropy =       -8.00761513  energy(sigma->0) =       -8.01163416
  exchange ACFDT corr.  =        -0.01032380  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  25)  ---------------------------------------


    POTLOK:  cpu time      0.5553: real time      0.5602
    SETDIJ:  cpu time      1.2111: real time      1.2165
    TRIAL :  cpu time     69.4050: real time     69.9566
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1037: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time     71.2774: real time     71.8408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3379534E-04  (-0.3542609E-04)
 number of electron       9.0000000 magnetization       0.0781357
 augmentation part       -0.0035287 magnetization      -0.0000056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55065676
  -exchange      EXHF   =        19.52149302
  -V(xc)+E(xc)   XCENC  =       -50.30002315
  PAW double counting   =     62393.33944122   -62332.75945616
  entropy T*S    EENTRO =        -0.00593586
  eigenvalues    EBANDS =       -31.79063058
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01367747 eV

  energy without entropy =       -8.00774161  energy(sigma->0) =       -8.01169885
  exchange ACFDT corr.  =        -0.01021876  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  26)  ---------------------------------------


    POTLOK:  cpu time      0.5547: real time      0.5594
    SETDIJ:  cpu time      1.2126: real time      1.2182
    TRIAL :  cpu time     69.4345: real time     69.9883
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1036: real time      0.1046
    --------------------------------------------
      LOOP:  cpu time     71.3077: real time     71.8728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3573165E-04  (-0.3744810E-04)
 number of electron       9.0000000 magnetization       0.0813555
 augmentation part       -0.0035202 magnetization      -0.0000074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55105030
  -exchange      EXHF   =        19.52162075
  -V(xc)+E(xc)   XCENC  =       -50.30001667
  PAW double counting   =     62418.23274022   -62357.65276472
  entropy T*S    EENTRO =        -0.00583671
  eigenvalues    EBANDS =       -31.79049012
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01371320 eV

  energy without entropy =       -8.00787649  energy(sigma->0) =       -8.01176763
  exchange ACFDT corr.  =        -0.01010699  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  27)  ---------------------------------------


    POTLOK:  cpu time      0.5548: real time      0.5598
    SETDIJ:  cpu time      1.2104: real time      1.2159
    TRIAL :  cpu time     69.4395: real time     69.9971
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.1040: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time     71.3111: real time     71.8801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3777596E-04  (-0.3955952E-04)
 number of electron       9.0000000 magnetization       0.0846615
 augmentation part       -0.0035132 magnetization      -0.0000088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55140804
  -exchange      EXHF   =        19.52175839
  -V(xc)+E(xc)   XCENC  =       -50.30000729
  PAW double counting   =     62439.23714182   -62378.65717065
  entropy T*S    EENTRO =        -0.00573089
  eigenvalues    EBANDS =       -31.79041198
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01375098 eV

  energy without entropy =       -8.00802009  energy(sigma->0) =       -8.01184068
  exchange ACFDT corr.  =        -0.00998822  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  28)  ---------------------------------------


    POTLOK:  cpu time      0.5544: real time      0.5594
    SETDIJ:  cpu time      1.2140: real time      1.2194
    TRIAL :  cpu time     69.4271: real time     69.9782
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.1037: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time     71.3015: real time     71.8640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3989631E-04  (-0.4172391E-04)
 number of electron       9.0000000 magnetization       0.0880500
 augmentation part       -0.0035074 magnetization      -0.0000096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55169493
  -exchange      EXHF   =        19.52190600
  -V(xc)+E(xc)   XCENC  =       -50.29999618
  PAW double counting   =     62457.03750114   -62396.45753625
  entropy T*S    EENTRO =        -0.00561824
  eigenvalues    EBANDS =       -31.79042326
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01379087 eV

  energy without entropy =       -8.00817263  energy(sigma->0) =       -8.01191813
  exchange ACFDT corr.  =        -0.00986227  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  29)  ---------------------------------------


    POTLOK:  cpu time      0.5540: real time      0.5589
    SETDIJ:  cpu time      1.2097: real time      1.2151
    TRIAL :  cpu time     69.4361: real time     69.9878
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1039: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     71.3060: real time     71.8689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4206069E-04  (-0.4390504E-04)
 number of electron       9.0000000 magnetization       0.0915162
 augmentation part       -0.0035028 magnetization      -0.0000098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55198668
  -exchange      EXHF   =        19.52206402
  -V(xc)+E(xc)   XCENC  =       -50.29998359
  PAW double counting   =     62472.10004781   -62411.52009054
  entropy T*S    EENTRO =        -0.00549861
  eigenvalues    EBANDS =       -31.79044922
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01383293 eV

  energy without entropy =       -8.00833432  energy(sigma->0) =       -8.01200006
  exchange ACFDT corr.  =        -0.00972904  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  30)  ---------------------------------------


    POTLOK:  cpu time      0.5551: real time      0.5602
    SETDIJ:  cpu time      1.2114: real time      1.2169
    TRIAL :  cpu time     69.3979: real time     69.9534
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.1043: real time      0.1054
    --------------------------------------------
      LOOP:  cpu time     71.2711: real time     71.8382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4423532E-04  (-0.4608113E-04)
 number of electron       9.0000000 magnetization       0.0950546
 augmentation part       -0.0034992 magnetization      -0.0000092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55233458
  -exchange      EXHF   =        19.52223295
  -V(xc)+E(xc)   XCENC  =       -50.29996889
  PAW double counting   =     62484.80301834   -62424.22307482
  entropy T*S    EENTRO =        -0.00537196
  eigenvalues    EBANDS =       -31.79043504
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01387717 eV

  energy without entropy =       -8.00850521  energy(sigma->0) =       -8.01208652
  exchange ACFDT corr.  =        -0.00958849  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  31)  ---------------------------------------


    POTLOK:  cpu time      0.5545: real time      0.5593
    SETDIJ:  cpu time      1.2164: real time      1.2222
    TRIAL :  cpu time     69.4195: real time     69.9751
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1037: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time     71.2965: real time     71.8637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4638814E-04  (-0.4821681E-04)
 number of electron       9.0000000 magnetization       0.0986592
 augmentation part       -0.0034964 magnetization      -0.0000080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55272654
  -exchange      EXHF   =        19.52241293
  -V(xc)+E(xc)   XCENC  =       -50.29995167
  PAW double counting   =     62495.44948127   -62434.86955522
  entropy T*S    EENTRO =        -0.00523825
  eigenvalues    EBANDS =       -31.79039587
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01392356 eV

  energy without entropy =       -8.00868531  energy(sigma->0) =       -8.01217747
  exchange ACFDT corr.  =        -0.00944062  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  32)  ---------------------------------------


    POTLOK:  cpu time      0.5553: real time      0.5603
    SETDIJ:  cpu time      1.2104: real time      1.2158
    TRIAL :  cpu time     69.4166: real time     69.9698
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1040: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time     71.2887: real time     71.8533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4849144E-04  (-0.5028104E-04)
 number of electron       9.0000000 magnetization       0.1023227
 augmentation part       -0.0034944 magnetization      -0.0000061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55315708
  -exchange      EXHF   =        19.52260427
  -V(xc)+E(xc)   XCENC  =       -50.29993366
  PAW double counting   =     62504.37657563   -62443.79666101
  entropy T*S    EENTRO =        -0.00509753
  eigenvalues    EBANDS =       -31.79034544
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01397205 eV

  energy without entropy =       -8.00887452  energy(sigma->0) =       -8.01227287
  exchange ACFDT corr.  =        -0.00928549  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  33)  ---------------------------------------


    POTLOK:  cpu time      0.5544: real time      0.5591
    SETDIJ:  cpu time      1.2143: real time      1.2200
    TRIAL :  cpu time     69.4472: real time     69.9955
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1041: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time     71.3224: real time     71.8821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5050852E-04  (-0.5223739E-04)
 number of electron       9.0000000 magnetization       0.1060373
 augmentation part       -0.0034928 magnetization      -0.0000037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55364497
  -exchange      EXHF   =        19.52280734
  -V(xc)+E(xc)   XCENC  =       -50.29991268
  PAW double counting   =     62511.95394461   -62451.37403870
  entropy T*S    EENTRO =        -0.00494993
  eigenvalues    EBANDS =       -31.79026413
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01402256 eV

  energy without entropy =       -8.00907263  energy(sigma->0) =       -8.01237258
  exchange ACFDT corr.  =        -0.00912325  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  34)  ---------------------------------------


    POTLOK:  cpu time      0.5545: real time      0.5596
    SETDIJ:  cpu time      1.2094: real time      1.2149
    TRIAL :  cpu time     69.4795: real time     70.0260
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1037: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time     71.3495: real time     71.9078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5240291E-04  (-0.5408381E-04)
 number of electron       9.0000000 magnetization       0.1097944
 augmentation part       -0.0034914 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55420281
  -exchange      EXHF   =        19.52302176
  -V(xc)+E(xc)   XCENC  =       -50.29989038
  PAW double counting   =     62518.71428322   -62458.13438194
  entropy T*S    EENTRO =        -0.00479565
  eigenvalues    EBANDS =       -31.79013837
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01407496 eV

  energy without entropy =       -8.00927931  energy(sigma->0) =       -8.01247641
  exchange ACFDT corr.  =        -0.00895416  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  35)  ---------------------------------------


    POTLOK:  cpu time      0.5557: real time      0.5602
    SETDIJ:  cpu time      1.2156: real time      1.2212
    TRIAL :  cpu time     69.2958: real time     69.8366
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1039: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     71.1734: real time     71.7253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5409603E-04  (-0.5605846E-04)
 number of electron       9.0000000 magnetization       0.1135844
 augmentation part       -0.0034898 magnetization       0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55480936
  -exchange      EXHF   =        19.52324753
  -V(xc)+E(xc)   XCENC  =       -50.29986669
  PAW double counting   =     62525.27056961   -62464.69067211
  entropy T*S    EENTRO =        -0.00463499
  eigenvalues    EBANDS =       -31.78998588
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01412906 eV

  energy without entropy =       -8.00949407  energy(sigma->0) =       -8.01258406
  exchange ACFDT corr.  =        -0.00877853  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  36)  ---------------------------------------


    POTLOK:  cpu time      0.5553: real time      0.5601
    SETDIJ:  cpu time      1.2085: real time      1.2143
    TRIAL :  cpu time     70.8328: real time     71.3857
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1037: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time     72.7026: real time     73.2671

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5530785E-04  (-0.5996542E-04)
 number of electron       9.0000000 magnetization       0.1173973
 augmentation part       -0.0034886 magnetization       0.0000053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55550996
  -exchange      EXHF   =        19.52348280
  -V(xc)+E(xc)   XCENC  =       -50.29984179
  PAW double counting   =     62531.89041966   -62471.31052492
  entropy T*S    EENTRO =        -0.00446833
  eigenvalues    EBANDS =       -31.78975866
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01418436 eV

  energy without entropy =       -8.00971603  energy(sigma->0) =       -8.01269492
  exchange ACFDT corr.  =        -0.00859682  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  37)  ---------------------------------------


    POTLOK:  cpu time      0.5549: real time      0.5596
    SETDIJ:  cpu time      1.2084: real time      1.2141
    TRIAL :  cpu time     70.8573: real time     71.4173
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1041: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time     72.7269: real time     73.2984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5487105E-04  (-0.7366681E-04)
 number of electron       9.0000000 magnetization       0.1212221
 augmentation part       -0.0034866 magnetization       0.0000093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55615299
  -exchange      EXHF   =        19.52372802
  -V(xc)+E(xc)   XCENC  =       -50.29981604
  PAW double counting   =     62538.84197124   -62478.26209267
  entropy T*S    EENTRO =        -0.00429620
  eigenvalues    EBANDS =       -31.78959195
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01423924 eV

  energy without entropy =       -8.00994304  energy(sigma->0) =       -8.01280717
  exchange ACFDT corr.  =        -0.00840954  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  38)  ---------------------------------------


    POTLOK:  cpu time      0.5554: real time      0.5604
    SETDIJ:  cpu time      1.2104: real time      1.2157
    TRIAL :  cpu time     70.9288: real time     71.4886
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1039: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     72.8010: real time     73.3720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4967087E-04  (-0.1176733E-03)
 number of electron       9.0000000 magnetization       0.1250473
 augmentation part       -0.0034856 magnetization       0.0000124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55701740
  -exchange      EXHF   =        19.52398178
  -V(xc)+E(xc)   XCENC  =       -50.29978907
  PAW double counting   =     62545.94250623   -62485.36264015
  entropy T*S    EENTRO =        -0.00411916
  eigenvalues    EBANDS =       -31.78921759
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01428891 eV

  energy without entropy =       -8.01016975  energy(sigma->0) =       -8.01291585
  exchange ACFDT corr.  =        -0.00821735  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  39)  ---------------------------------------


    POTLOK:  cpu time      0.5550: real time      0.5600
    SETDIJ:  cpu time      1.2101: real time      1.2155
    TRIAL :  cpu time     70.8905: real time     71.4470
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1041: real time      0.1052
    --------------------------------------------
      LOOP:  cpu time     72.7620: real time     73.3300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3728150E-04  (-0.2151825E-03)
 number of electron       9.0000000 magnetization       0.1288617
 augmentation part       -0.0034855 magnetization       0.0000153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55746389
  -exchange      EXHF   =        19.52422667
  -V(xc)+E(xc)   XCENC  =       -50.29976530
  PAW double counting   =     62553.09295135   -62492.51310079
  entropy T*S    EENTRO =        -0.00393791
  eigenvalues    EBANDS =       -31.78923856
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01432619 eV

  energy without entropy =       -8.01038828  energy(sigma->0) =       -8.01301355
  exchange ACFDT corr.  =        -0.00802098  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  40)  ---------------------------------------


    POTLOK:  cpu time      0.5544: real time      0.5594
    SETDIJ:  cpu time      1.2095: real time      1.2150
    TRIAL :  cpu time     70.8802: real time     71.4352
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1040: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time     72.7505: real time     73.3170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2366114E-04  (-0.3554736E-03)
 number of electron       9.0000000 magnetization       0.1326515
 augmentation part       -0.0034813 magnetization       0.0000224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55834030
  -exchange      EXHF   =        19.52451762
  -V(xc)+E(xc)   XCENC  =       -50.29973434
  PAW double counting   =     62559.42791125   -62498.84808498
  entropy T*S    EENTRO =        -0.00375332
  eigenvalues    EBANDS =       -31.78886467
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01434985 eV

  energy without entropy =       -8.01059652  energy(sigma->0) =       -8.01309874
  exchange ACFDT corr.  =        -0.00782125  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  41)  ---------------------------------------


    POTLOK:  cpu time      0.5552: real time      0.5603
    SETDIJ:  cpu time      1.2096: real time      1.2151
    TRIAL :  cpu time     70.7612: real time     71.3166
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1040: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time     72.6325: real time     73.1994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2218784E-04  (-0.4789839E-03)
 number of electron       9.0000000 magnetization       0.1364075
 augmentation part       -0.0034870 magnetization       0.0000201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55906925
  -exchange      EXHF   =        19.52472119
  -V(xc)+E(xc)   XCENC  =       -50.29970877
  PAW double counting   =     62566.55378428   -62505.97395427
  entropy T*S    EENTRO =        -0.00356611
  eigenvalues    EBANDS =       -31.78857537
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01437204 eV

  energy without entropy =       -8.01080592  energy(sigma->0) =       -8.01318333
  exchange ACFDT corr.  =        -0.00761918  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  42)  ---------------------------------------


    POTLOK:  cpu time      0.5549: real time      0.5600
    SETDIJ:  cpu time      1.2103: real time      1.2156
    TRIAL :  cpu time     70.7549: real time     71.3029
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1038: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     72.6262: real time     73.1857

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4443871E-04  (-0.4855597E-03)
 number of electron       9.0000000 magnetization       0.1401129
 augmentation part       -0.0034790 magnetization       0.0000311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.55935617
  -exchange      EXHF   =        19.52507519
  -V(xc)+E(xc)   XCENC  =       -50.29968063
  PAW double counting   =     62572.00354602   -62511.42375675
  entropy T*S    EENTRO =        -0.00337751
  eigenvalues    EBANDS =       -31.78886151
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01441648 eV

  energy without entropy =       -8.01103897  energy(sigma->0) =       -8.01329064
  exchange ACFDT corr.  =        -0.00741560  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  43)  ---------------------------------------


    POTLOK:  cpu time      0.5561: real time      0.5611
    SETDIJ:  cpu time      1.2103: real time      1.2157
    TRIAL :  cpu time     70.8496: real time     71.4042
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1039: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time     72.7223: real time     73.2884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9108381E-04  (-0.3190718E-03)
 number of electron       9.0000000 magnetization       0.1437593
 augmentation part       -0.0034832 magnetization       0.0000300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.56163083
  -exchange      EXHF   =        19.52529216
  -V(xc)+E(xc)   XCENC  =       -50.29964497
  PAW double counting   =     62579.50192275   -62518.92211994
  entropy T*S    EENTRO =        -0.00318827
  eigenvalues    EBANDS =       -31.78713272
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01450756 eV

  energy without entropy =       -8.01131928  energy(sigma->0) =       -8.01344480
  exchange ACFDT corr.  =        -0.00721180  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  44)  ---------------------------------------


    POTLOK:  cpu time      0.5545: real time      0.5596
    SETDIJ:  cpu time      1.2125: real time      1.2180
    TRIAL :  cpu time     70.9249: real time     71.4864
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1038: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     72.7984: real time     73.3716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1030476E-03  (-0.1975671E-03)
 number of electron       9.0000000 magnetization       0.1473350
 augmentation part       -0.0034820 magnetization       0.0000348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.56184078
  -exchange      EXHF   =        19.52560204
  -V(xc)+E(xc)   XCENC  =       -50.29961303
  PAW double counting   =     62586.47798025   -62525.89820284
  entropy T*S    EENTRO =        -0.00299946
  eigenvalues    EBANDS =       -31.78753147
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01461061 eV

  energy without entropy =       -8.01161115  energy(sigma->0) =       -8.01361079
  exchange ACFDT corr.  =        -0.00700869  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  45)  ---------------------------------------


    POTLOK:  cpu time      0.5558: real time      0.5607
    SETDIJ:  cpu time      1.2092: real time      1.2147
    TRIAL :  cpu time     70.8742: real time     71.4284
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1043: real time      0.1053
    --------------------------------------------
      LOOP:  cpu time     72.7458: real time     73.3113

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4155390E-04  (-0.2760763E-03)
 number of electron       9.0000000 magnetization       0.1508258
 augmentation part       -0.0034798 magnetization       0.0000417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.56180132
  -exchange      EXHF   =        19.52587808
  -V(xc)+E(xc)   XCENC  =       -50.29960069
  PAW double counting   =     62593.64581990   -62533.06607285
  entropy T*S    EENTRO =        -0.00281263
  eigenvalues    EBANDS =       -31.78805930
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01465216 eV

  energy without entropy =       -8.01183953  energy(sigma->0) =       -8.01371462
  exchange ACFDT corr.  =        -0.00680722  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  46)  ---------------------------------------


    POTLOK:  cpu time      0.5553: real time      0.5603
    SETDIJ:  cpu time      1.2096: real time      1.2151
    TRIAL :  cpu time     70.8265: real time     71.3801
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1037: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time     72.6974: real time     73.2625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4289039E-04  (-0.2731518E-03)
 number of electron       9.0000000 magnetization       0.1542256
 augmentation part       -0.0034804 magnetization       0.0000436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.56562910
  -exchange      EXHF   =        19.52617640
  -V(xc)+E(xc)   XCENC  =       -50.29953201
  PAW double counting   =     62601.25308723   -62540.67336000
  entropy T*S    EENTRO =        -0.00262811
  eigenvalues    EBANDS =       -31.78480843
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01469505 eV

  energy without entropy =       -8.01206694  energy(sigma->0) =       -8.01381901
  exchange ACFDT corr.  =        -0.00660913  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  47)  ---------------------------------------


    POTLOK:  cpu time      0.5550: real time      0.5599
    SETDIJ:  cpu time      1.2109: real time      1.2164
    TRIAL :  cpu time     70.9247: real time     71.4817
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1035: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time     72.7965: real time     73.3649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7496126E-04  (-0.1838577E-03)
 number of electron       9.0000000 magnetization       0.1575248
 augmentation part       -0.0034815 magnetization       0.0000482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.56158950
  -exchange      EXHF   =        19.52634566
  -V(xc)+E(xc)   XCENC  =       -50.29955414
  PAW double counting   =     62608.45650923   -62547.87678588
  entropy T*S    EENTRO =        -0.00244788
  eigenvalues    EBANDS =       -31.78925076
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01477001 eV

  energy without entropy =       -8.01232214  energy(sigma->0) =       -8.01395405
  exchange ACFDT corr.  =        -0.00641469  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  48)  ---------------------------------------


    POTLOK:  cpu time      0.5545: real time      0.5595
    SETDIJ:  cpu time      1.2127: real time      1.2182
    TRIAL :  cpu time     70.8803: real time     71.4403
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1041: real time      0.1052
    --------------------------------------------
      LOOP:  cpu time     72.7539: real time     73.3253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6621773E-04  (-0.1289649E-03)
 number of electron       9.0000000 magnetization       0.1607119
 augmentation part       -0.0034811 magnetization       0.0000525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.56781893
  -exchange      EXHF   =        19.52674125
  -V(xc)+E(xc)   XCENC  =       -50.29947568
  PAW double counting   =     62614.91478867   -62554.33509540
  entropy T*S    EENTRO =        -0.00227185
  eigenvalues    EBANDS =       -31.78371175
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01483623 eV

  energy without entropy =       -8.01256438  energy(sigma->0) =       -8.01407895
  exchange ACFDT corr.  =        -0.00622582  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  49)  ---------------------------------------


    POTLOK:  cpu time      0.5546: real time      0.5597
    SETDIJ:  cpu time      1.2094: real time      1.2148
    TRIAL :  cpu time     70.8726: real time     71.4321
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1038: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     72.7428: real time     73.3137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5587615E-04  (-0.9593487E-04)
 number of electron       9.0000000 magnetization       0.1637870
 augmentation part       -0.0034812 magnetization       0.0000563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.56495437
  -exchange      EXHF   =        19.52691637
  -V(xc)+E(xc)   XCENC  =       -50.29947540
  PAW double counting   =     62621.97105696   -62561.39137398
  entropy T*S    EENTRO =        -0.00210196
  eigenvalues    EBANDS =       -31.78697333
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01489211 eV

  energy without entropy =       -8.01279015  energy(sigma->0) =       -8.01419145
  exchange ACFDT corr.  =        -0.00604229  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  50)  ---------------------------------------


    POTLOK:  cpu time      0.5545: real time      0.5596
    SETDIJ:  cpu time      1.2096: real time      1.2150
    TRIAL :  cpu time     70.7958: real time     71.3521
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1043: real time      0.1053
    --------------------------------------------
      LOOP:  cpu time     72.6665: real time     73.2343

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5339889E-04  (-0.6125118E-04)
 number of electron       9.0000000 magnetization       0.1667407
 augmentation part       -0.0034826 magnetization       0.0000602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.56713056
  -exchange      EXHF   =        19.52717160
  -V(xc)+E(xc)   XCENC  =       -50.29944337
  PAW double counting   =     62628.92703892   -62568.34737846
  entropy T*S    EENTRO =        -0.00193829
  eigenvalues    EBANDS =       -31.78528517
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01494550 eV

  energy without entropy =       -8.01300722  energy(sigma->0) =       -8.01429941
  exchange ACFDT corr.  =        -0.00586616  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  51)  ---------------------------------------


    POTLOK:  cpu time      0.5551: real time      0.5602
    SETDIJ:  cpu time      1.2109: real time      1.2164
    TRIAL :  cpu time     70.7929: real time     71.3516
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.1043: real time      0.1053
    --------------------------------------------
      LOOP:  cpu time     72.6656: real time     73.2358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4731662E-04  (-0.4665275E-04)
 number of electron       9.0000000 magnetization       0.1695705
 augmentation part       -0.0034836 magnetization       0.0000635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.56897807
  -exchange      EXHF   =        19.52743986
  -V(xc)+E(xc)   XCENC  =       -50.29940556
  PAW double counting   =     62635.23601601   -62574.65636856
  entropy T*S    EENTRO =        -0.00178156
  eigenvalues    EBANDS =       -31.78394170
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01499282 eV

  energy without entropy =       -8.01321126  energy(sigma->0) =       -8.01439897
  exchange ACFDT corr.  =        -0.00569721  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  52)  ---------------------------------------


    POTLOK:  cpu time      0.5554: real time      0.5603
    SETDIJ:  cpu time      1.2096: real time      1.2150
    TRIAL :  cpu time     70.7932: real time     71.3465
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1039: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     72.6645: real time     73.2291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3933230E-04  (-0.4232850E-04)
 number of electron       9.0000000 magnetization       0.1722770
 augmentation part       -0.0034850 magnetization       0.0000672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.56782304
  -exchange      EXHF   =        19.52764142
  -V(xc)+E(xc)   XCENC  =       -50.29939263
  PAW double counting   =     62641.38577661   -62580.80614281
  entropy T*S    EENTRO =        -0.00163267
  eigenvalues    EBANDS =       -31.78549363
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01503215 eV

  energy without entropy =       -8.01339948  energy(sigma->0) =       -8.01448793
  exchange ACFDT corr.  =        -0.00553608  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  53)  ---------------------------------------


    POTLOK:  cpu time      0.5558: real time      0.5607
    SETDIJ:  cpu time      1.2095: real time      1.2148
    TRIAL :  cpu time     70.8837: real time     71.4411
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1040: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time     72.7553: real time     73.3240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3771830E-04  (-0.3629493E-04)
 number of electron       9.0000000 magnetization       0.1748570
 augmentation part       -0.0034864 magnetization       0.0000707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.57023892
  -exchange      EXHF   =        19.52787586
  -V(xc)+E(xc)   XCENC  =       -50.29936074
  PAW double counting   =     62647.54385907   -62586.96423689
  entropy T*S    EENTRO =        -0.00149155
  eigenvalues    EBANDS =       -31.78351908
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01506987 eV

  energy without entropy =       -8.01357832  energy(sigma->0) =       -8.01457269
  exchange ACFDT corr.  =        -0.00538364  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  54)  ---------------------------------------


    POTLOK:  cpu time      0.5556: real time      0.5606
    SETDIJ:  cpu time      1.2117: real time      1.2172
    TRIAL :  cpu time     70.8758: real time     71.4306
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1041: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time     72.7495: real time     73.3158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3371447E-04  (-0.3323354E-04)
 number of electron       9.0000000 magnetization       0.1773118
 augmentation part       -0.0034879 magnetization       0.0000739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.57093063
  -exchange      EXHF   =        19.52808150
  -V(xc)+E(xc)   XCENC  =       -50.29933576
  PAW double counting   =     62653.63243516   -62593.05282237
  entropy T*S    EENTRO =        -0.00135859
  eigenvalues    EBANDS =       -31.78322342
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01510359 eV

  energy without entropy =       -8.01374500  energy(sigma->0) =       -8.01465072
  exchange ACFDT corr.  =        -0.00523959  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  55)  ---------------------------------------


    POTLOK:  cpu time      0.5553: real time      0.5602
    SETDIJ:  cpu time      1.2107: real time      1.2159
    TRIAL :  cpu time     70.8955: real time     71.4508
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1042: real time      0.1052
    --------------------------------------------
      LOOP:  cpu time     72.7679: real time     73.3344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3124381E-04  (-0.3010542E-04)
 number of electron       9.0000000 magnetization       0.1796442
 augmentation part       -0.0034896 magnetization       0.0000773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.57116071
  -exchange      EXHF   =        19.52826933
  -V(xc)+E(xc)   XCENC  =       -50.29931781
  PAW double counting   =     62659.72346799   -62599.14387569
  entropy T*S    EENTRO =        -0.00123400
  eigenvalues    EBANDS =       -31.78334284
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01513483 eV

  energy without entropy =       -8.01390083  energy(sigma->0) =       -8.01472350
  exchange ACFDT corr.  =        -0.00510420  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  56)  ---------------------------------------


    POTLOK:  cpu time      0.5551: real time      0.5602
    SETDIJ:  cpu time      1.2106: real time      1.2160
    TRIAL :  cpu time     70.8448: real time     71.3991
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1039: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     72.7166: real time     73.2825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2844122E-04  (-0.2745159E-04)
 number of electron       9.0000000 magnetization       0.1818560
 augmentation part       -0.0034914 magnetization       0.0000805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.57274889
  -exchange      EXHF   =        19.52846663
  -V(xc)+E(xc)   XCENC  =       -50.29929127
  PAW double counting   =     62665.66708604   -62605.08750683
  entropy T*S    EENTRO =        -0.00111764
  eigenvalues    EBANDS =       -31.78211845
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01516327 eV

  energy without entropy =       -8.01404563  energy(sigma->0) =       -8.01479072
  exchange ACFDT corr.  =        -0.00497760  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  57)  ---------------------------------------


    POTLOK:  cpu time      0.5558: real time      0.5608
    SETDIJ:  cpu time      1.2089: real time      1.2143
    TRIAL :  cpu time     70.8129: real time     71.3668
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1037: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     72.6837: real time     73.2492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2608003E-04  (-0.2485652E-04)
 number of electron       9.0000000 magnetization       0.1839513
 augmentation part       -0.0034932 magnetization       0.0000837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.57335178
  -exchange      EXHF   =        19.52863381
  -V(xc)+E(xc)   XCENC  =       -50.29927295
  PAW double counting   =     62671.59856606   -62611.01899531
  entropy T*S    EENTRO =        -0.00100945
  eigenvalues    EBANDS =       -31.78183503
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01518935 eV

  energy without entropy =       -8.01417990  energy(sigma->0) =       -8.01485287
  exchange ACFDT corr.  =        -0.00485949  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  58)  ---------------------------------------


    POTLOK:  cpu time      0.5560: real time      0.5608
    SETDIJ:  cpu time      1.2106: real time      1.2161
    TRIAL :  cpu time     70.8121: real time     71.3668
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1042: real time      0.1052
    --------------------------------------------
      LOOP:  cpu time     72.6851: real time     73.2512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2373067E-04  (-0.2254057E-04)
 number of electron       9.0000000 magnetization       0.1859342
 augmentation part       -0.0034950 magnetization       0.0000868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.57422914
  -exchange      EXHF   =        19.52879595
  -V(xc)+E(xc)   XCENC  =       -50.29925375
  PAW double counting   =     62677.61060934   -62617.03105471
  entropy T*S    EENTRO =        -0.00090923
  eigenvalues    EBANDS =       -31.78125482
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01521308 eV

  energy without entropy =       -8.01430386  energy(sigma->0) =       -8.01491001
  exchange ACFDT corr.  =        -0.00474970  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  59)  ---------------------------------------


    POTLOK:  cpu time      0.5553: real time      0.5603
    SETDIJ:  cpu time      1.2086: real time      1.2139
    TRIAL :  cpu time     70.8458: real time     71.4020
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1038: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     72.7158: real time     73.2833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2155807E-04  (-0.2050496E-04)
 number of electron       9.0000000 magnetization       0.1878095
 augmentation part       -0.0034969 magnetization       0.0000900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.57507587
  -exchange      EXHF   =        19.52894558
  -V(xc)+E(xc)   XCENC  =       -50.29923596
  PAW double counting   =     62683.65564926   -62623.07611175
  entropy T*S    EENTRO =        -0.00081668
  eigenvalues    EBANDS =       -31.78068017
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01523464 eV

  energy without entropy =       -8.01441796  energy(sigma->0) =       -8.01496241
  exchange ACFDT corr.  =        -0.00464795  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  60)  ---------------------------------------


    POTLOK:  cpu time      0.5553: real time      0.5602
    SETDIJ:  cpu time      1.2084: real time      1.2138
    TRIAL :  cpu time     70.8593: real time     71.4135
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1040: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     72.7293: real time     73.2948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1958566E-04  (-0.1855244E-04)
 number of electron       9.0000000 magnetization       0.1895822
 augmentation part       -0.0034988 magnetization       0.0000932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.57594342
  -exchange      EXHF   =        19.52908622
  -V(xc)+E(xc)   XCENC  =       -50.29921943
  PAW double counting   =     62689.59895242   -62629.01943533
  entropy T*S    EENTRO =        -0.00073146
  eigenvalues    EBANDS =       -31.78006150
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01525423 eV

  energy without entropy =       -8.01452277  energy(sigma->0) =       -8.01501041
  exchange ACFDT corr.  =        -0.00455385  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  61)  ---------------------------------------


    POTLOK:  cpu time      0.5546: real time      0.5596
    SETDIJ:  cpu time      1.2103: real time      1.2158
    TRIAL :  cpu time     70.8227: real time     71.3791
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1038: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     72.6937: real time     73.2616

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1775238E-04  (-0.1678219E-04)
 number of electron       9.0000000 magnetization       0.1912574
 augmentation part       -0.0035008 magnetization       0.0000965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.57670753
  -exchange      EXHF   =        19.52921368
  -V(xc)+E(xc)   XCENC  =       -50.29920468
  PAW double counting   =     62695.40931231   -62634.82981502
  entropy T*S    EENTRO =        -0.00065320
  eigenvalues    EBANDS =       -31.77952278
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01527198 eV

  energy without entropy =       -8.01461878  energy(sigma->0) =       -8.01505424
  exchange ACFDT corr.  =        -0.00446702  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  62)  ---------------------------------------


    POTLOK:  cpu time      0.5553: real time      0.5602
    SETDIJ:  cpu time      1.2099: real time      1.2153
    TRIAL :  cpu time     70.7864: real time     71.3404
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1038: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     72.6577: real time     73.2231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1606339E-04  (-0.1519791E-04)
 number of electron       9.0000000 magnetization       0.1928403
 augmentation part       -0.0035028 magnetization       0.0000996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.57753008
  -exchange      EXHF   =        19.52933154
  -V(xc)+E(xc)   XCENC  =       -50.29919058
  PAW double counting   =     62701.10227916   -62640.52280064
  entropy T*S    EENTRO =        -0.00058149
  eigenvalues    EBANDS =       -31.77890773
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01528804 eV

  energy without entropy =       -8.01470655  energy(sigma->0) =       -8.01509421
  exchange ACFDT corr.  =        -0.00438704  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  63)  ---------------------------------------


    POTLOK:  cpu time      0.5560: real time      0.5610
    SETDIJ:  cpu time      1.2093: real time      1.2147
    TRIAL :  cpu time     70.8709: real time     71.4245
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1044: real time      0.1054
    --------------------------------------------
      LOOP:  cpu time     72.7430: real time     73.3080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1449876E-04  (-0.1389280E-04)
 number of electron       9.0000000 magnetization       0.1943362
 augmentation part       -0.0035050 magnetization       0.0001027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.57825562
  -exchange      EXHF   =        19.52943936
  -V(xc)+E(xc)   XCENC  =       -50.29917721
  PAW double counting   =     62706.65920949   -62646.07974560
  entropy T*S    EENTRO =        -0.00051591
  eigenvalues    EBANDS =       -31.77837498
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01530254 eV

  energy without entropy =       -8.01478663  energy(sigma->0) =       -8.01513057
  exchange ACFDT corr.  =        -0.00431344  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  64)  ---------------------------------------


    POTLOK:  cpu time      0.5549: real time      0.5601
    SETDIJ:  cpu time      1.2123: real time      1.2177
    TRIAL :  cpu time     70.8462: real time     71.3993
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1046: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time     72.7204: real time     73.2851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1302562E-04  (-0.1315968E-04)
 number of electron       9.0000000 magnetization       0.1957502
 augmentation part       -0.0035070 magnetization       0.0001055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.57896046
  -exchange      EXHF   =        19.52953732
  -V(xc)+E(xc)   XCENC  =       -50.29916573
  PAW double counting   =     62712.07639493   -62651.49694403
  entropy T*S    EENTRO =        -0.00045603
  eigenvalues    EBANDS =       -31.77784519
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01531557 eV

  energy without entropy =       -8.01485953  energy(sigma->0) =       -8.01516355
  exchange ACFDT corr.  =        -0.00424580  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  65)  ---------------------------------------


    POTLOK:  cpu time      0.5555: real time      0.5605
    SETDIJ:  cpu time      1.2084: real time      1.2138
    TRIAL :  cpu time     70.7205: real time     71.2707
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1038: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     72.5905: real time     73.1520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1149852E-04  (-0.1379538E-04)
 number of electron       9.0000000 magnetization       0.1970871
 augmentation part       -0.0035093 magnetization       0.0001086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.57971804
  -exchange      EXHF   =        19.52962815
  -V(xc)+E(xc)   XCENC  =       -50.29915448
  PAW double counting   =     62717.30258249   -62656.72315047
  entropy T*S    EENTRO =        -0.00040144
  eigenvalues    EBANDS =       -31.77724217
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01532706 eV

  energy without entropy =       -8.01492563  energy(sigma->0) =       -8.01519325
  exchange ACFDT corr.  =        -0.00418369  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  66)  ---------------------------------------


    POTLOK:  cpu time      0.5543: real time      0.5593
    SETDIJ:  cpu time      1.2088: real time      1.2142
    TRIAL :  cpu time     70.7658: real time     71.3186
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1039: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     72.6349: real time     73.1991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9865907E-05  (-0.1641964E-04)
 number of electron       9.0000000 magnetization       0.1983520
 augmentation part       -0.0035112 magnetization       0.0001110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.58026522
  -exchange      EXHF   =        19.52970755
  -V(xc)+E(xc)   XCENC  =       -50.29914593
  PAW double counting   =     62722.30510637   -62661.72568420
  entropy T*S    EENTRO =        -0.00035172
  eigenvalues    EBANDS =       -31.77683756
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01533693 eV

  energy without entropy =       -8.01498521  energy(sigma->0) =       -8.01521969
  exchange ACFDT corr.  =        -0.00412668  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  67)  ---------------------------------------


    POTLOK:  cpu time      0.5553: real time      0.5603
    SETDIJ:  cpu time      1.2101: real time      1.2156
    TRIAL :  cpu time     70.6438: real time     71.1961
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1037: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time     72.5152: real time     73.0790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8601266E-05  (-0.1892905E-04)
 number of electron       9.0000000 magnetization       0.1995491
 augmentation part       -0.0035137 magnetization       0.0001140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.58102165
  -exchange      EXHF   =        19.52978351
  -V(xc)+E(xc)   XCENC  =       -50.29913507
  PAW double counting   =     62727.22795712   -62666.64855234
  entropy T*S    EENTRO =        -0.00030648
  eigenvalues    EBANDS =       -31.77620888
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01534553 eV

  energy without entropy =       -8.01503905  energy(sigma->0) =       -8.01524337
  exchange ACFDT corr.  =        -0.00407437  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  68)  ---------------------------------------


    POTLOK:  cpu time      0.5556: real time      0.5602
    SETDIJ:  cpu time      1.2171: real time      1.2229
    TRIAL :  cpu time     70.7451: real time     71.2960
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1045: real time      0.1058
    --------------------------------------------
      LOOP:  cpu time     72.6246: real time     73.1872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8604613E-05  (-0.1720801E-04)
 number of electron       9.0000000 magnetization       0.2006829
 augmentation part       -0.0035156 magnetization       0.0001163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.58155827
  -exchange      EXHF   =        19.52984908
  -V(xc)+E(xc)   XCENC  =       -50.29912826
  PAW double counting   =     62731.97632342   -62671.39693268
  entropy T*S    EENTRO =        -0.00026533
  eigenvalues    EBANDS =       -31.77578444
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01535414 eV

  energy without entropy =       -8.01508881  energy(sigma->0) =       -8.01526569
  exchange ACFDT corr.  =        -0.00402638  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  69)  ---------------------------------------


    POTLOK:  cpu time      0.5547: real time      0.5595
    SETDIJ:  cpu time      1.2108: real time      1.2165
    TRIAL :  cpu time     70.7878: real time     71.3398
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1036: real time      0.1046
    --------------------------------------------
      LOOP:  cpu time     72.6592: real time     73.2227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8925956E-05  (-0.1271660E-04)
 number of electron       9.0000000 magnetization       0.2017575
 augmentation part       -0.0035182 magnetization       0.0001192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.58206202
  -exchange      EXHF   =        19.52991067
  -V(xc)+E(xc)   XCENC  =       -50.29911916
  PAW double counting   =     62736.50640458   -62675.92703376
  entropy T*S    EENTRO =        -0.00022795
  eigenvalues    EBANDS =       -31.77538152
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01536306 eV

  energy without entropy =       -8.01513512  energy(sigma->0) =       -8.01528708
  exchange ACFDT corr.  =        -0.00398234  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  70)  ---------------------------------------


    POTLOK:  cpu time      0.5558: real time      0.5607
    SETDIJ:  cpu time      1.2148: real time      1.2201
    TRIAL :  cpu time     70.8771: real time     71.4309
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1032: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     72.7533: real time     73.3191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7440518E-05  (-0.1273615E-04)
 number of electron       9.0000000 magnetization       0.2027765
 augmentation part       -0.0035202 magnetization       0.0001213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.58306922
  -exchange      EXHF   =        19.52996902
  -V(xc)+E(xc)   XCENC  =       -50.29911160
  PAW double counting   =     62740.80280909   -62680.22345497
  entropy T*S    EENTRO =        -0.00019392
  eigenvalues    EBANDS =       -31.77446837
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01537050 eV

  energy without entropy =       -8.01517658  energy(sigma->0) =       -8.01530586
  exchange ACFDT corr.  =        -0.00394195  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  71)  ---------------------------------------


    POTLOK:  cpu time      0.5551: real time      0.5598
    SETDIJ:  cpu time      1.2199: real time      1.2254
    TRIAL :  cpu time     70.6899: real time     71.2419
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1037: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time     72.5710: real time     73.1342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5348164E-05  (-0.1675132E-04)
 number of electron       9.0000000 magnetization       0.2037438
 augmentation part       -0.0035229 magnetization       0.0001242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.58286263
  -exchange      EXHF   =        19.53001185
  -V(xc)+E(xc)   XCENC  =       -50.29910773
  PAW double counting   =     62744.73578329   -62684.15644402
  entropy T*S    EENTRO =        -0.00016307
  eigenvalues    EBANDS =       -31.77474618
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01537585 eV

  energy without entropy =       -8.01521278  energy(sigma->0) =       -8.01532150
  exchange ACFDT corr.  =        -0.00390480  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  72)  ---------------------------------------


    POTLOK:  cpu time      0.5545: real time      0.5595
    SETDIJ:  cpu time      1.2111: real time      1.2165
    TRIAL :  cpu time     70.7641: real time     71.3166
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1036: real time      0.1046
    --------------------------------------------
      LOOP:  cpu time     72.6359: real time     73.1998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5215319E-05  (-0.1735579E-04)
 number of electron       9.0000000 magnetization       0.2046624
 augmentation part       -0.0035251 magnetization       0.0001263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.58431419
  -exchange      EXHF   =        19.53006682
  -V(xc)+E(xc)   XCENC  =       -50.29909781
  PAW double counting   =     62748.39820102   -62687.81887784
  entropy T*S    EENTRO =        -0.00013494
  eigenvalues    EBANDS =       -31.77337949
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01538107 eV

  energy without entropy =       -8.01524613  energy(sigma->0) =       -8.01533609
  exchange ACFDT corr.  =        -0.00387076  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  73)  ---------------------------------------


    POTLOK:  cpu time      0.5548: real time      0.5598
    SETDIJ:  cpu time      1.2105: real time      1.2157
    TRIAL :  cpu time     70.8812: real time     71.4283
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1038: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     72.7526: real time     73.3110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6105132E-05  (-0.1311350E-04)
 number of electron       9.0000000 magnetization       0.2055359
 augmentation part       -0.0035276 magnetization       0.0001291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.58413866
  -exchange      EXHF   =        19.53009803
  -V(xc)+E(xc)   XCENC  =       -50.29909719
  PAW double counting   =     62751.77172869   -62691.19241593
  entropy T*S    EENTRO =        -0.00010938
  eigenvalues    EBANDS =       -31.77361066
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01538717 eV

  energy without entropy =       -8.01527779  energy(sigma->0) =       -8.01535071
  exchange ACFDT corr.  =        -0.00383937  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  74)  ---------------------------------------


    POTLOK:  cpu time      0.5549: real time      0.5599
    SETDIJ:  cpu time      1.2081: real time      1.2135
    TRIAL :  cpu time     70.8515: real time     71.4011
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time     70.7496: real time     71.3067
    CHARGE:  cpu time      0.1033: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time    143.4698: real time    144.5880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6076079E-05  (-0.8911607E-05)
 number of electron       9.0000000 magnetization       0.2063669
 augmentation part       -0.0035300 magnetization       0.0001312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       144.30628727
  -Hartree energ DENC   =      -311.58493986
  -exchange      EXHF   =        19.53017291
  -V(xc)+E(xc)   XCENC  =       -50.29908833
  PAW double counting   =     62755.02155980   -62694.44225738
  entropy T*S    EENTRO =        -0.00008615
  eigenvalues    EBANDS =       -31.77288326
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01539325 eV

  energy without entropy =       -8.01530709  energy(sigma->0) =       -8.01536453
  exchange ACFDT corr.  =        -0.00381051  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   3.7254


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1805       2 -71.2730       3 -71.1808
 
 
 
 E-fermi :   1.8994     XC(G=0):  -4.4163     alpha+bet : -7.1006

 Fermi energy:         1.8994376130

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7379      1.00000
      2      -9.7392      1.00000
      3      -6.6624      1.00000
      4      -2.4388      1.00000
      5       2.2170     -0.02340
      6       4.8240     -0.00000
      7       5.1927     -0.00000
      8       9.0158      0.00000
      9       9.4152      0.00000
     10      15.0567      0.00000
     11      15.0568      0.00000
     12      15.1940      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3668      1.00000
      2      -9.3681      1.00000
      3      -6.2875      1.00000
      4      -2.0726      1.00000
      5       2.5323     -0.00004
      6       5.1274     -0.00000
      7       5.4942     -0.00000
      8       9.2627      0.00000
      9       9.6836      0.00000
     10      11.0458      0.00000
     11      12.5135      0.00000
     12      12.8855      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.3668      1.00000
      2      -9.3681      1.00000
      3      -6.2875      1.00000
      4      -2.0726      1.00000
      5       2.5323     -0.00004
      6       5.1274     -0.00000
      7       5.4942     -0.00000
      8       9.2627      0.00000
      9       9.6836      0.00000
     10      11.0458      0.00000
     11      12.5135      0.00000
     12      12.8855      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.3668      1.00000
      2      -9.3681      1.00000
      3      -6.2875      1.00000
      4      -2.0726      1.00000
      5       2.5323     -0.00004
      6       5.1274     -0.00000
      7       5.4942     -0.00000
      8       9.2627      0.00000
      9       9.6836      0.00000
     10      11.0458      0.00000
     11      12.5135      0.00000
     12      12.8855      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2523      1.00000
      2      -8.2526      1.00000
      3      -5.1600      1.00000
      4      -0.9685      1.00000
      5       3.4472     -0.00000
      6       5.8146     -0.00000
      7       6.2923     -0.00000
      8       6.6588     -0.00000
      9       7.9806      0.00000
     10       9.9989      0.00000
     11      10.6862      0.00000
     12      11.1712      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2523      1.00000
      2      -8.2526      1.00000
      3      -5.1600      1.00000
      4      -0.9685      1.00000
      5       3.4472     -0.00000
      6       5.8146     -0.00000
      7       6.2923     -0.00000
      8       6.6588     -0.00000
      9       7.9806      0.00000
     10       9.9989      0.00000
     11      10.6862      0.00000
     12      11.1712      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2523      1.00000
      2      -8.2526      1.00000
      3      -5.1600      1.00000
      4      -0.9685      1.00000
      5       3.4472     -0.00000
      6       5.8146     -0.00000
      7       6.2923     -0.00000
      8       6.6588     -0.00000
      9       7.9806      0.00000
     10       9.9989      0.00000
     11      10.6862      0.00000
     12      11.1712      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.3895      1.00000
      2      -6.3884      1.00000
      3      -3.2856      1.00000
      4       0.7248      1.00000
      5       1.8447      0.70900
      6       3.6414     -0.00000
      7       5.1804     -0.00000
      8       6.4480     -0.00000
      9       7.6716      0.00000
     10       7.9319      0.00000
     11       9.9968      0.00000
     12      10.0176      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3895      1.00000
      2      -6.3884      1.00000
      3      -3.2856      1.00000
      4       0.7248      1.00000
      5       1.8447      0.70900
      6       3.6414     -0.00000
      7       5.1804     -0.00000
      8       6.4480     -0.00000
      9       7.6716      0.00000
     10       7.9319      0.00000
     11       9.9968      0.00000
     12      10.0176      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3895      1.00000
      2      -6.3884      1.00000
      3      -3.2856      1.00000
      4       0.7248      1.00000
      5       1.8447      0.70900
      6       3.6414     -0.00000
      7       5.1804     -0.00000
      8       6.4480     -0.00000
      9       7.6716      0.00000
     10       7.9319      0.00000
     11       9.9968      0.00000
     12      10.0176      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7718      1.00000
      2      -3.7908      1.00000
      3      -2.4506      1.00000
      4      -0.8385      1.00000
      5      -0.0340      1.00000
      6       2.7248     -0.00000
      7       3.5205     -0.00000
      8       6.3698     -0.00000
      9       7.4739      0.00000
     10       9.4384      0.00000
     11       9.5608      0.00000
     12      11.0323      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.7718      1.00000
      2      -3.7908      1.00000
      3      -2.4506      1.00000
      4      -0.8385      1.00000
      5      -0.0340      1.00000
      6       2.7248     -0.00000
      7       3.5205     -0.00000
      8       6.3698     -0.00000
      9       7.4739      0.00000
     10       9.4384      0.00000
     11       9.5608      0.00000
     12      11.0305      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.7718      1.00000
      2      -3.7908      1.00000
      3      -2.4506      1.00000
      4      -0.8385      1.00000
      5      -0.0340      1.00000
      6       2.7248     -0.00000
      7       3.5205     -0.00000
      8       6.3698     -0.00000
      9       7.4739      0.00000
     10       9.4384      0.00000
     11       9.5608      0.00000
     12      11.0304      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.6239      1.00000
      2      -8.6248      1.00000
      3      -5.5363      1.00000
      4      -1.3367      1.00000
      5       3.1544     -0.00000
      6       5.7150     -0.00000
      7       6.0880     -0.00000
      8       8.6902      0.00000
      9       8.8833      0.00000
     10       9.9437      0.00000
     11      10.1783      0.00000
     12      10.2756      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.6239      1.00000
      2      -8.6248      1.00000
      3      -5.5363      1.00000
      4      -1.3367      1.00000
      5       3.1544     -0.00000
      6       5.7150     -0.00000
      7       6.0880     -0.00000
      8       8.6902      0.00000
      9       8.8833      0.00000
     10       9.9437      0.00000
     11      10.1783      0.00000
     12      10.2756      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.6239      1.00000
      2      -8.6248      1.00000
      3      -5.5363      1.00000
      4      -1.3367      1.00000
      5       3.1544     -0.00000
      6       5.7150     -0.00000
      7       6.0880     -0.00000
      8       8.6902      0.00000
      9       8.8833      0.00000
     10       9.9437      0.00000
     11      10.1783      0.00000
     12      10.2756      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.1346      1.00000
      2      -7.1346      1.00000
      3      -4.0324      1.00000
      4       0.1218      1.00000
      5       3.8956     -0.00000
      6       4.6997     -0.00000
      7       6.0386     -0.00000
      8       6.8224     -0.00000
      9       7.2372     -0.00000
     10       7.4960      0.00000
     11       8.6624      0.00000
     12       9.1705      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1346      1.00000
      2      -7.1346      1.00000
      3      -4.0324      1.00000
      4       0.1218      1.00000
      5       3.8956     -0.00000
      6       4.6997     -0.00000
      7       6.0386     -0.00000
      8       6.8224     -0.00000
      9       7.2372     -0.00000
     10       7.4960      0.00000
     11       8.6624      0.00000
     12       9.1705      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.1346      1.00000
      2      -7.1346      1.00000
      3      -4.0324      1.00000
      4       0.1218      1.00000
      5       3.8956     -0.00000
      6       4.6997     -0.00000
      7       6.0386     -0.00000
      8       6.8224     -0.00000
      9       7.2372     -0.00000
     10       7.4960      0.00000
     11       8.6624      0.00000
     12       9.1705      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.1346      1.00000
      2      -7.1346      1.00000
      3      -4.0324      1.00000
      4       0.1218      1.00000
      5       3.8956     -0.00000
      6       4.6997     -0.00000
      7       6.0386     -0.00000
      8       6.8224     -0.00000
      9       7.2372     -0.00000
     10       7.4960      0.00000
     11       8.6624      0.00000
     12       9.1705      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1346      1.00000
      2      -7.1346      1.00000
      3      -4.0324      1.00000
      4       0.1218      1.00000
      5       3.8956     -0.00000
      6       4.6997     -0.00000
      7       6.0386     -0.00000
      8       6.8224     -0.00000
      9       7.2372     -0.00000
     10       7.4960      0.00000
     11       8.6624      0.00000
     12       9.1705      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.1346      1.00000
      2      -7.1346      1.00000
      3      -4.0324      1.00000
      4       0.1218      1.00000
      5       3.8956     -0.00000
      6       4.6997     -0.00000
      7       6.0386     -0.00000
      8       6.8224     -0.00000
      9       7.2372     -0.00000
     10       7.4960      0.00000
     11       8.6624      0.00000
     12       9.1705      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.8908      1.00000
      2      -4.8960      1.00000
      3      -1.8438      1.00000
      4      -0.1290      1.00000
      5       1.8114      0.82313
      6       2.4928     -0.00011
      7       4.7638     -0.00000
      8       5.9915     -0.00000
      9       6.6348     -0.00000
     10       8.0993      0.00000
     11       8.4545      0.00000
     12       9.0061      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.8908      1.00000
      2      -4.8960      1.00000
      3      -1.8438      1.00000
      4      -0.1290      1.00000
      5       1.8114      0.82313
      6       2.4928     -0.00011
      7       4.7638     -0.00000
      8       5.9915     -0.00000
      9       6.6348     -0.00000
     10       8.0993      0.00000
     11       8.4545      0.00000
     12       9.0062      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.8908      1.00000
      2      -4.8960      1.00000
      3      -1.8438      1.00000
      4      -0.1290      1.00000
      5       1.8114      0.82313
      6       2.4928     -0.00011
      7       4.7638     -0.00000
      8       5.9915     -0.00000
      9       6.6348     -0.00000
     10       8.0993      0.00000
     11       8.4545      0.00000
     12       9.0062      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.8908      1.00000
      2      -4.8960      1.00000
      3      -1.8438      1.00000
      4      -0.1290      1.00000
      5       1.8114      0.82313
      6       2.4928     -0.00011
      7       4.7638     -0.00000
      8       5.9915     -0.00000
      9       6.6348     -0.00000
     10       8.0993      0.00000
     11       8.4545      0.00000
     12       9.0061      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.8908      1.00000
      2      -4.8960      1.00000
      3      -1.8438      1.00000
      4      -0.1290      1.00000
      5       1.8114      0.82313
      6       2.4928     -0.00011
      7       4.7638     -0.00000
      8       5.9915     -0.00000
      9       6.6348     -0.00000
     10       8.0993      0.00000
     11       8.4545      0.00000
     12       9.0062      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.8908      1.00000
      2      -4.8960      1.00000
      3      -1.8438      1.00000
      4      -0.1290      1.00000
      5       1.8114      0.82313
      6       2.4928     -0.00011
      7       4.7638     -0.00000
      8       5.9915     -0.00000
      9       6.6348     -0.00000
     10       8.0993      0.00000
     11       8.4545      0.00000
     12       9.0062      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.9076      1.00000
      2      -3.8867      1.00000
      3      -2.2385      1.00000
      4      -1.5705      1.00000
      5       1.1222      1.00000
      6       1.5101      1.00950
      7       5.0601     -0.00000
      8       5.1445     -0.00000
      9       6.0290     -0.00000
     10       7.7053      0.00000
     11       8.8286      0.00000
     12       9.3563      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.9076      1.00000
      2      -3.8867      1.00000
      3      -2.2385      1.00000
      4      -1.5705      1.00000
      5       1.1222      1.00000
      6       1.5101      1.00950
      7       5.0601     -0.00000
      8       5.1445     -0.00000
      9       6.0290     -0.00000
     10       7.7053      0.00000
     11       8.8286      0.00000
     12       9.3563      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.9076      1.00000
      2      -3.8867      1.00000
      3      -2.2385      1.00000
      4      -1.5705      1.00000
      5       1.1222      1.00000
      6       1.5101      1.00950
      7       5.0601     -0.00000
      8       5.1445     -0.00000
      9       6.0290     -0.00000
     10       7.7053      0.00000
     11       8.8286      0.00000
     12       9.3563      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.2620      1.00000
      2      -5.2675      1.00000
      3      -2.1745      1.00000
      4       1.6964      1.02564
      5       2.8142     -0.00000
      6       2.9971     -0.00000
      7       4.3416     -0.00000
      8       4.9717     -0.00000
      9       6.2807     -0.00000
     10       7.3178     -0.00000
     11       7.7465      0.00000
     12       8.7762      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.2620      1.00000
      2      -5.2675      1.00000
      3      -2.1745      1.00000
      4       1.6964      1.02564
      5       2.8142     -0.00000
      6       2.9971     -0.00000
      7       4.3416     -0.00000
      8       4.9717     -0.00000
      9       6.2807     -0.00000
     10       7.3178     -0.00000
     11       7.7465      0.00000
     12       8.7762      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.2620      1.00000
      2      -5.2675      1.00000
      3      -2.1745      1.00000
      4       1.6964      1.02564
      5       2.8142     -0.00000
      6       2.9971     -0.00000
      7       4.3416     -0.00000
      8       4.9717     -0.00000
      9       6.2807     -0.00000
     10       7.3178     -0.00000
     11       7.7465      0.00000
     12       8.7762      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.6272      1.00000
      2      -2.6761      1.00000
      3      -1.3159      1.00000
      4       0.2241      1.00000
      5       0.9834      1.00000
      6       2.0344      0.04503
      7       3.6823     -0.00000
      8       4.3075     -0.00000
      9       4.6972     -0.00000
     10       6.9175     -0.00000
     11       7.3857      0.00000
     12       8.5037      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.6272      1.00000
      2      -2.6761      1.00000
      3      -1.3159      1.00000
      4       0.2241      1.00000
      5       0.9834      1.00000
      6       2.0344      0.04503
      7       3.6823     -0.00000
      8       4.3075     -0.00000
      9       4.6972     -0.00000
     10       6.9175     -0.00000
     11       7.3857      0.00000
     12       8.5037      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6272      1.00000
      2      -2.6761      1.00000
      3      -1.3159      1.00000
      4       0.2241      1.00000
      5       0.9834      1.00000
      6       2.0344      0.04503
      7       3.6823     -0.00000
      8       4.3075     -0.00000
      9       4.6972     -0.00000
     10       6.9175     -0.00000
     11       7.3857      0.00000
     12       8.5037      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.6272      1.00000
      2      -2.6761      1.00000
      3      -1.3159      1.00000
      4       0.2241      1.00000
      5       0.9834      1.00000
      6       2.0344      0.04503
      7       3.6823     -0.00000
      8       4.3075     -0.00000
      9       4.6972     -0.00000
     10       6.9175     -0.00000
     11       7.3857      0.00000
     12       8.5037      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.6272      1.00000
      2      -2.6761      1.00000
      3      -1.3159      1.00000
      4       0.2241      1.00000
      5       0.9834      1.00000
      6       2.0344      0.04503
      7       3.6823     -0.00000
      8       4.3075     -0.00000
      9       4.6972     -0.00000
     10       6.9175     -0.00000
     11       7.3857      0.00000
     12       8.5037      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6272      1.00000
      2      -2.6761      1.00000
      3      -1.3159      1.00000
      4       0.2241      1.00000
      5       0.9834      1.00000
      6       2.0344      0.04503
      7       3.6823     -0.00000
      8       4.3075     -0.00000
      9       4.6972     -0.00000
     10       6.9175     -0.00000
     11       7.3857      0.00000
     12       8.5037      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.6729      1.00000
      2      -1.6420      1.00000
      3      -1.5881      1.00000
      4      -0.3296      1.00000
      5       0.5887      1.00000
      6       0.6033      1.00000
      7       3.5083     -0.00000
      8       3.5241     -0.00000
      9       3.9781     -0.00000
     10       7.1478     -0.00000
     11       7.1493     -0.00000
     12       7.1581     -0.00000
 Fermi energy:         1.8994376130

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6063      1.00000
      2      -9.5783      1.00000
      3      -6.5669      1.00000
      4      -2.3058      1.00000
      5       2.2830     -0.01048
      6       4.8519     -0.00000
      7       5.2139     -0.00000
      8       9.0626      0.00000
      9       9.4422      0.00000
     10      15.1626      0.00000
     11      15.1628      0.00000
     12      15.2781      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2334      1.00000
      2      -9.2045      1.00000
      3      -6.1906      1.00000
      4      -1.9363      1.00000
      5       2.6005     -0.00000
      6       5.1560     -0.00000
      7       5.5162     -0.00000
      8       9.3119      0.00000
      9       9.7150      0.00000
     10      11.1658      0.00000
     11      12.6513      0.00000
     12      12.9935      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.2334      1.00000
      2      -9.2045      1.00000
      3      -6.1906      1.00000
      4      -1.9363      1.00000
      5       2.6005     -0.00000
      6       5.1560     -0.00000
      7       5.5162     -0.00000
      8       9.3119      0.00000
      9       9.7150      0.00000
     10      11.1658      0.00000
     11      12.6513      0.00000
     12      12.9935      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.2334      1.00000
      2      -9.2045      1.00000
      3      -6.1906      1.00000
      4      -1.9363      1.00000
      5       2.6005     -0.00000
      6       5.1560     -0.00000
      7       5.5162     -0.00000
      8       9.3119      0.00000
      9       9.7150      0.00000
     10      11.1658      0.00000
     11      12.6513      0.00000
     12      12.9935      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1130      1.00000
      2      -8.0805      1.00000
      3      -5.0595      1.00000
      4      -0.8242      1.00000
      5       3.5266     -0.00000
      6       5.8895     -0.00000
      7       6.3439     -0.00000
      8       6.7514     -0.00000
      9       8.1682      0.00000
     10      10.0645      0.00000
     11      10.7411      0.00000
     12      11.2863      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.1130      1.00000
      2      -8.0805      1.00000
      3      -5.0595      1.00000
      4      -0.8242      1.00000
      5       3.5266     -0.00000
      6       5.8895     -0.00000
      7       6.3439     -0.00000
      8       6.7514     -0.00000
      9       8.1682      0.00000
     10      10.0645      0.00000
     11      10.7411      0.00000
     12      11.2863      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.1130      1.00000
      2      -8.0805      1.00000
      3      -5.0595      1.00000
      4      -0.8242      1.00000
      5       3.5266     -0.00000
      6       5.8895     -0.00000
      7       6.3439     -0.00000
      8       6.7514     -0.00000
      9       8.1682      0.00000
     10      10.0645      0.00000
     11      10.7411      0.00000
     12      11.2863      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2386      1.00000
      2      -6.1986      1.00000
      3      -3.1821      1.00000
      4       0.8694      1.00000
      5       2.0776     -0.00725
      6       3.8746     -0.00000
      7       5.2484     -0.00000
      8       6.5558     -0.00000
      9       7.7054      0.00000
     10       7.9539      0.00000
     11      10.1070      0.00000
     12      10.1341      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2386      1.00000
      2      -6.1986      1.00000
      3      -3.1821      1.00000
      4       0.8694      1.00000
      5       2.0776     -0.00725
      6       3.8746     -0.00000
      7       5.2484     -0.00000
      8       6.5558     -0.00000
      9       7.7054      0.00000
     10       7.9539      0.00000
     11      10.1070      0.00000
     12      10.1341      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2386      1.00000
      2      -6.1986      1.00000
      3      -3.1821      1.00000
      4       0.8694      1.00000
      5       2.0776     -0.00725
      6       3.8746     -0.00000
      7       5.2484     -0.00000
      8       6.5558     -0.00000
      9       7.7054      0.00000
     10       7.9539      0.00000
     11      10.1070      0.00000
     12      10.1341      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6005      1.00000
      2      -3.5701      1.00000
      3      -2.2637      1.00000
      4      -0.6768      1.00000
      5       0.1972      1.00000
      6       2.8398     -0.00000
      7       3.6573     -0.00000
      8       6.4918     -0.00000
      9       7.5442      0.00000
     10       9.5544      0.00000
     11       9.6248      0.00000
     12      11.1645      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.6005      1.00000
      2      -3.5701      1.00000
      3      -2.2637      1.00000
      4      -0.6768      1.00000
      5       0.1972      1.00000
      6       2.8398     -0.00000
      7       3.6573     -0.00000
      8       6.4918     -0.00000
      9       7.5442      0.00000
     10       9.5544      0.00000
     11       9.6248      0.00000
     12      11.1635      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.6005      1.00000
      2      -3.5701      1.00000
      3      -2.2637      1.00000
      4      -0.6768      1.00000
      5       0.1972      1.00000
      6       2.8398     -0.00000
      7       3.6573     -0.00000
      8       6.4918     -0.00000
      9       7.5442      0.00000
     10       9.5544      0.00000
     11       9.6248      0.00000
     12      11.1643      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4868      1.00000
      2      -8.4557      1.00000
      3      -5.4368      1.00000
      4      -1.1944      1.00000
      5       3.2278     -0.00000
      6       5.7461     -0.00000
      7       6.1127     -0.00000
      8       8.8022      0.00000
      9       9.0411      0.00000
     10      10.0161      0.00000
     11      10.2315      0.00000
     12      10.4298      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.4868      1.00000
      2      -8.4557      1.00000
      3      -5.4368      1.00000
      4      -1.1944      1.00000
      5       3.2278     -0.00000
      6       5.7461     -0.00000
      7       6.1127     -0.00000
      8       8.8022      0.00000
      9       9.0411      0.00000
     10      10.0161      0.00000
     11      10.2315      0.00000
     12      10.4298      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4868      1.00000
      2      -8.4557      1.00000
      3      -5.4368      1.00000
      4      -1.1944      1.00000
      5       3.2278     -0.00000
      6       5.7461     -0.00000
      7       6.1127     -0.00000
      8       8.8022      0.00000
      9       9.0411      0.00000
     10      10.0161      0.00000
     11      10.2315      0.00000
     12      10.4298      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.9895      1.00000
      2      -6.9537      1.00000
      3      -3.9295      1.00000
      4       0.2705      1.00000
      5       4.0669     -0.00000
      6       4.7955     -0.00000
      7       6.2394     -0.00000
      8       6.8979     -0.00000
      9       7.2903     -0.00000
     10       7.5688      0.00000
     11       8.7871      0.00000
     12       9.3015      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9895      1.00000
      2      -6.9537      1.00000
      3      -3.9295      1.00000
      4       0.2705      1.00000
      5       4.0669     -0.00000
      6       4.7955     -0.00000
      7       6.2394     -0.00000
      8       6.8979     -0.00000
      9       7.2903     -0.00000
     10       7.5688      0.00000
     11       8.7871      0.00000
     12       9.3015      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.9895      1.00000
      2      -6.9537      1.00000
      3      -3.9295      1.00000
      4       0.2705      1.00000
      5       4.0669     -0.00000
      6       4.7955     -0.00000
      7       6.2394     -0.00000
      8       6.8979     -0.00000
      9       7.2903     -0.00000
     10       7.5688      0.00000
     11       8.7871      0.00000
     12       9.3015      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.9895      1.00000
      2      -6.9537      1.00000
      3      -3.9295      1.00000
      4       0.2705      1.00000
      5       4.0669     -0.00000
      6       4.7955     -0.00000
      7       6.2394     -0.00000
      8       6.8979     -0.00000
      9       7.2903     -0.00000
     10       7.5688      0.00000
     11       8.7871      0.00000
     12       9.3015      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9895      1.00000
      2      -6.9537      1.00000
      3      -3.9295      1.00000
      4       0.2705      1.00000
      5       4.0669     -0.00000
      6       4.7955     -0.00000
      7       6.2394     -0.00000
      8       6.8979     -0.00000
      9       7.2903     -0.00000
     10       7.5688      0.00000
     11       8.7871      0.00000
     12       9.3015      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.9895      1.00000
      2      -6.9537      1.00000
      3      -3.9295      1.00000
      4       0.2705      1.00000
      5       4.0669     -0.00000
      6       4.7955     -0.00000
      7       6.2394     -0.00000
      8       6.8979     -0.00000
      9       7.2903     -0.00000
     10       7.5688      0.00000
     11       8.7871      0.00000
     12       9.3015      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.7318      1.00000
      2      -4.6934      1.00000
      3      -1.7425      1.00000
      4       0.0710      1.00000
      5       2.0949     -0.02038
      6       2.6138     -0.00000
      7       4.8748     -0.00000
      8       6.1133     -0.00000
      9       6.7331     -0.00000
     10       8.2455      0.00000
     11       8.5493      0.00000
     12       9.0362      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.7318      1.00000
      2      -4.6934      1.00000
      3      -1.7425      1.00000
      4       0.0710      1.00000
      5       2.0949     -0.02038
      6       2.6138     -0.00000
      7       4.8748     -0.00000
      8       6.1133     -0.00000
      9       6.7331     -0.00000
     10       8.2455      0.00000
     11       8.5493      0.00000
     12       9.0362      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7318      1.00000
      2      -4.6934      1.00000
      3      -1.7425      1.00000
      4       0.0710      1.00000
      5       2.0949     -0.02038
      6       2.6138     -0.00000
      7       4.8748     -0.00000
      8       6.1133     -0.00000
      9       6.7331     -0.00000
     10       8.2455      0.00000
     11       8.5493      0.00000
     12       9.0362      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.7318      1.00000
      2      -4.6934      1.00000
      3      -1.7425      1.00000
      4       0.0710      1.00000
      5       2.0949     -0.02038
      6       2.6138     -0.00000
      7       4.8748     -0.00000
      8       6.1133     -0.00000
      9       6.7331     -0.00000
     10       8.2455      0.00000
     11       8.5493      0.00000
     12       9.0362      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.7318      1.00000
      2      -4.6934      1.00000
      3      -1.7425      1.00000
      4       0.0710      1.00000
      5       2.0949     -0.02038
      6       2.6138     -0.00000
      7       4.8748     -0.00000
      8       6.1133     -0.00000
      9       6.7331     -0.00000
     10       8.2455      0.00000
     11       8.5493      0.00000
     12       9.0362      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7318      1.00000
      2      -4.6934      1.00000
      3      -1.7425      1.00000
      4       0.0710      1.00000
      5       2.0949     -0.02038
      6       2.6138     -0.00000
      7       4.8748     -0.00000
      8       6.1133     -0.00000
      9       6.7331     -0.00000
     10       8.2455      0.00000
     11       8.5493      0.00000
     12       9.0362      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.7602      1.00000
      2      -3.6787      1.00000
      3      -1.9999      1.00000
      4      -1.3455      1.00000
      5       1.2921      1.00007
      6       1.5818      1.02337
      7       5.1834     -0.00000
      8       5.2885     -0.00000
      9       6.1754     -0.00000
     10       7.8467      0.00000
     11       8.9004      0.00000
     12       9.4035      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7602      1.00000
      2      -3.6787      1.00000
      3      -1.9999      1.00000
      4      -1.3455      1.00000
      5       1.2921      1.00007
      6       1.5818      1.02337
      7       5.1834     -0.00000
      8       5.2885     -0.00000
      9       6.1754     -0.00000
     10       7.8467      0.00000
     11       8.9004      0.00000
     12       9.4036      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7602      1.00000
      2      -3.6787      1.00000
      3      -1.9999      1.00000
      4      -1.3455      1.00000
      5       1.2921      1.00007
      6       1.5818      1.02337
      7       5.1834     -0.00000
      8       5.2885     -0.00000
      9       6.1754     -0.00000
     10       7.8467      0.00000
     11       8.9004      0.00000
     12       9.4035      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.1085      1.00000
      2      -5.0734      1.00000
      3      -2.0714      1.00000
      4       1.8356      0.77364
      5       3.0337     -0.00000
      6       3.1606     -0.00000
      7       4.5438     -0.00000
      8       5.1568     -0.00000
      9       6.3464     -0.00000
     10       7.4294      0.00000
     11       7.8280      0.00000
     12       8.8139      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.1085      1.00000
      2      -5.0734      1.00000
      3      -2.0714      1.00000
      4       1.8356      0.77364
      5       3.0337     -0.00000
      6       3.1606     -0.00000
      7       4.5438     -0.00000
      8       5.1568     -0.00000
      9       6.3464     -0.00000
     10       7.4294      0.00000
     11       7.8280      0.00000
     12       8.8139      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.1085      1.00000
      2      -5.0734      1.00000
      3      -2.0714      1.00000
      4       1.8356      0.77364
      5       3.0337     -0.00000
      6       3.1606     -0.00000
      7       4.5438     -0.00000
      8       5.1568     -0.00000
      9       6.3464     -0.00000
     10       7.4294      0.00000
     11       7.8280      0.00000
     12       8.8139      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.4639      1.00000
      2      -2.4650      1.00000
      3      -1.1526      1.00000
      4       0.3648      1.00000
      5       1.1892      1.00000
      6       2.1984     -0.02848
      7       3.8271     -0.00000
      8       4.4907     -0.00000
      9       4.8062     -0.00000
     10       7.0153     -0.00000
     11       7.4899      0.00000
     12       8.5741      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.4639      1.00000
      2      -2.4650      1.00000
      3      -1.1526      1.00000
      4       0.3648      1.00000
      5       1.1892      1.00000
      6       2.1984     -0.02848
      7       3.8271     -0.00000
      8       4.4907     -0.00000
      9       4.8062     -0.00000
     10       7.0153     -0.00000
     11       7.4899      0.00000
     12       8.5741      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.4639      1.00000
      2      -2.4650      1.00000
      3      -1.1526      1.00000
      4       0.3648      1.00000
      5       1.1892      1.00000
      6       2.1984     -0.02848
      7       3.8271     -0.00000
      8       4.4907     -0.00000
      9       4.8062     -0.00000
     10       7.0153     -0.00000
     11       7.4899      0.00000
     12       8.5741      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.4639      1.00000
      2      -2.4650      1.00000
      3      -1.1526      1.00000
      4       0.3648      1.00000
      5       1.1892      1.00000
      6       2.1984     -0.02848
      7       3.8271     -0.00000
      8       4.4907     -0.00000
      9       4.8062     -0.00000
     10       7.0153     -0.00000
     11       7.4899      0.00000
     12       8.5741      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.4639      1.00000
      2      -2.4650      1.00000
      3      -1.1526      1.00000
      4       0.3648      1.00000
      5       1.1892      1.00000
      6       2.1984     -0.02848
      7       3.8271     -0.00000
      8       4.4907     -0.00000
      9       4.8062     -0.00000
     10       7.0153     -0.00000
     11       7.4899      0.00000
     12       8.5741      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.4639      1.00000
      2      -2.4650      1.00000
      3      -1.1526      1.00000
      4       0.3648      1.00000
      5       1.1892      1.00000
      6       2.1984     -0.02848
      7       3.8271     -0.00000
      8       4.4907     -0.00000
      9       4.8062     -0.00000
     10       7.0153     -0.00000
     11       7.4899      0.00000
     12       8.5741      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.5482      1.00000
      2      -1.5129      1.00000
      3      -1.3607      1.00000
      4      -0.1003      1.00000
      5       0.7877      1.00000
      6       0.7957      1.00000
      7       3.6492     -0.00000
      8       3.6692     -0.00000
      9       4.0349     -0.00000
     10       7.2595     -0.00000
     11       7.2698     -0.00000
     12       7.2727     -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
  8.111  13.849  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000
 13.849  23.637  -0.000  -0.003  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.475  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.472
 -0.000  -0.000   5.472  -0.000   0.000  15.797  -0.000   0.000
 -0.004  -0.007  -0.000   5.475  -0.000  -0.000  15.805  -0.000
 -0.000  -0.000   0.000  -0.000   5.472   0.000  -0.000  15.797
 pseudopotential strength for first ion, spin component:           2
  8.110  13.846  -0.000  -0.001  -0.000  -0.000  -0.004  -0.000
 13.846  23.632  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.470  -0.000   0.000
 -0.001  -0.002  -0.000   1.879  -0.000  -0.000   5.473  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.470
 -0.000  -0.000   5.470  -0.000   0.000  15.791  -0.000   0.000
 -0.004  -0.006  -0.000   5.473  -0.000  -0.000  15.800  -0.000
 -0.000  -0.000   0.000  -0.000   5.470   0.000  -0.000  15.791
 total augmentation occupancy for first ion, spin component:           1
117.467 -62.728  -0.000  -0.383  -0.000   0.000   0.028   0.000
-62.728  33.498   0.000   0.195   0.000  -0.000  -0.013  -0.000
 -0.000   0.000   2.092  -0.000  -0.000  -0.324   0.000   0.000
 -0.383   0.195  -0.000   1.632   0.000  -0.000  -0.251  -0.000
 -0.000   0.000  -0.000   0.000   2.092   0.000  -0.000  -0.324
  0.000  -0.000  -0.324  -0.000   0.000   0.050   0.000  -0.000
  0.028  -0.013   0.000  -0.251  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  2.422  -1.281   0.000  -0.159   0.000  -0.000   0.023  -0.000
 -1.281   0.677  -0.000   0.084  -0.000   0.000  -0.012   0.000
  0.000  -0.000   0.064  -0.000   0.000  -0.009   0.000  -0.000
 -0.159   0.084  -0.000   0.026  -0.000   0.000  -0.004   0.000
  0.000  -0.000   0.000  -0.000   0.064  -0.000   0.000  -0.009
 -0.000   0.000  -0.009   0.000  -0.000   0.001  -0.000   0.000
  0.023  -0.012   0.000  -0.004   0.000  -0.000   0.001  -0.000
 -0.000   0.000  -0.000   0.000  -0.009   0.000  -0.000   0.001


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     39.9047: real time     40.1786
    FORNL :  cpu time      0.2571: real time      0.2611
    FORCOR:  cpu time      1.7602: real time      1.7706
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.352E-05 -.149E-05 0.117E+03   -.817E-13 -.499E-13 -.117E+03   0.338E-05 0.152E-05 -.693E+00
   -.957E-06 -.125E-05 -.563E+00   0.113E-12 0.695E-13 0.531E+00   0.986E-06 0.111E-05 0.150E+00
   -.356E-05 0.176E-06 -.116E+03   -.369E-13 -.201E-13 0.116E+03   0.373E-05 0.245E-06 0.527E+00
 -----------------------------------------------------------------------------------------------
   -.912E-05 -.310E-05 0.158E-01   -.554E-14 -.486E-15 0.000E+00   0.810E-05 0.287E-05 -.157E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000      0.000000     -0.150600
      2.85746      1.64976      2.38500        -0.000000     -0.000000      0.113816
      0.00000      0.00000      4.80846         0.000000      0.000000      0.036784
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000      0.000069


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.01539325 eV

  energy  without entropy=       -8.01530709  energy(sigma->0) =       -8.01536453
 
 d Force = 0.1033157E-01[ 0.661E-02, 0.141E-01]  d Energy = 0.1288486E-01-0.255E-02
 d Force = 0.8127428E+01[ 0.807E+01, 0.818E+01]  d Ewald  = 0.8127463E+01-0.346E-04


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


    POTLOK:  cpu time      1.7653: real time      1.7759


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.690E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  14.5753
 eigenvalue spectrum of G is 14.5753


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


    WAVPRE:  cpu time      0.0046: real time      0.0533
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0264: real time      0.0265
    POTLOK:  cpu time      1.7636: real time      1.7748
    EDDIAG:  cpu time     70.8056: real time     71.3655
    CHARGE:  cpu time      0.1011: real time      0.1021
 writing wavefunctions
     LOOP+:  cpu time   5517.5216: real time   5561.1448


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


    POTLOK:  cpu time      0.5551: real time      0.5613
    SETDIJ:  cpu time      1.2167: real time      1.2221
    TRIAL :  cpu time     70.8966: real time     71.4521
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1021: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time     72.7752: real time     73.3441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1993050E-01  (-0.1065129E-01)
 number of electron       9.0000000 magnetization       0.2028411
 augmentation part       -0.0041888 magnetization       0.0000771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       140.69715546
  -Hartree energ DENC   =      -309.08507068
  -exchange      EXHF   =        19.50859133
  -V(xc)+E(xc)   XCENC  =       -50.30712320
  PAW double counting   =     62153.82026987   -62093.23892597
  entropy T*S    EENTRO =         0.00075848
  eigenvalues    EBANDS =       -30.61687003
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.99545667 eV

  energy without entropy =       -7.99621514  energy(sigma->0) =       -7.99570949
  exchange ACFDT corr.  =        -0.00286025  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5544: real time      0.5599
    SETDIJ:  cpu time      1.2186: real time      1.2240
    TRIAL :  cpu time     71.0377: real time     71.5909
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1020: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time     72.9151: real time     73.4802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8525319E-02  (-0.8256038E-02)
 number of electron       9.0000000 magnetization       0.2017311
 augmentation part       -0.0041608 magnetization       0.0000801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       140.69715546
  -Hartree energ DENC   =      -308.57959712
  -exchange      EXHF   =        19.50382753
  -V(xc)+E(xc)   XCENC  =       -50.30892191
  PAW double counting   =     62117.31778901   -62056.73642046
  entropy T*S    EENTRO =         0.00088592
  eigenvalues    EBANDS =       -31.12446920
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.00398199 eV

  energy without entropy =       -8.00486791  energy(sigma->0) =       -8.00427729
  exchange ACFDT corr.  =        -0.00271409  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5552: real time      0.5598
    SETDIJ:  cpu time      1.2172: real time      1.2232
    TRIAL :  cpu time     71.0441: real time     71.5995
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1020: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time     72.9207: real time     73.4877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6275416E-02  (-0.5000177E-02)
 number of electron       9.0000000 magnetization       0.2011395
 augmentation part       -0.0041257 magnetization       0.0000837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       140.69715546
  -Hartree energ DENC   =      -308.09149755
  -exchange      EXHF   =        19.49880642
  -V(xc)+E(xc)   XCENC  =       -50.31081620
  PAW double counting   =     62092.43227994   -62031.85089671
  entropy T*S    EENTRO =         0.00094004
  eigenvalues    EBANDS =       -31.61207090
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01025740 eV

  energy without entropy =       -8.01119744  energy(sigma->0) =       -8.01057075
  exchange ACFDT corr.  =        -0.00255904  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5554: real time      0.5602
    SETDIJ:  cpu time      1.2105: real time      1.2163
    TRIAL :  cpu time     70.9997: real time     71.5507
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1022: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time     72.8700: real time     73.4327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3829574E-02  (-0.2742788E-02)
 number of electron       9.0000000 magnetization       0.2009919
 augmentation part       -0.0040920 magnetization       0.0000868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       140.69715546
  -Hartree energ DENC   =      -307.88409398
  -exchange      EXHF   =        19.49597688
  -V(xc)+E(xc)   XCENC  =       -50.31192014
  PAW double counting   =     62102.05088884   -62041.46961167
  entropy T*S    EENTRO =         0.00093512
  eigenvalues    EBANDS =       -31.81931863
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01408698 eV

  energy without entropy =       -8.01502209  energy(sigma->0) =       -8.01439868
  exchange ACFDT corr.  =        -0.00256765  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5548: real time      0.5597
    SETDIJ:  cpu time      1.2312: real time      1.2367
    TRIAL :  cpu time     70.9897: real time     71.5419
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1019: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time     72.8799: real time     73.4436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1995621E-02  (-0.1276798E-02)
 number of electron       9.0000000 magnetization       0.2009897
 augmentation part       -0.0040624 magnetization       0.0000886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       140.69715546
  -Hartree energ DENC   =      -307.93131176
  -exchange      EXHF   =        19.49547289
  -V(xc)+E(xc)   XCENC  =       -50.31218961
  PAW double counting   =     62144.49649860   -62083.91542825
  entropy T*S    EENTRO =         0.00091562
  eigenvalues    EBANDS =       -31.77311126
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01608260 eV

  energy without entropy =       -8.01699822  energy(sigma->0) =       -8.01638780
  exchange ACFDT corr.  =        -0.00258593  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5546: real time      0.5595
    SETDIJ:  cpu time      1.2332: real time      1.2386
    TRIAL :  cpu time     70.9695: real time     71.5247
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1031: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time     72.8625: real time     73.4292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9360641E-03  (-0.6610276E-03)
 number of electron       9.0000000 magnetization       0.2009328
 augmentation part       -0.0040356 magnetization       0.0000896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       140.69715546
  -Hartree energ DENC   =      -308.06984176
  -exchange      EXHF   =        19.49622424
  -V(xc)+E(xc)   XCENC  =       -50.31198834
  PAW double counting   =     62208.93191661   -62148.35100431
  entropy T*S    EENTRO =         0.00091355
  eigenvalues    EBANDS =       -31.63629240
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01701866 eV

  energy without entropy =       -8.01793221  energy(sigma->0) =       -8.01732318
  exchange ACFDT corr.  =        -0.00261570  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5546: real time      0.5596
    SETDIJ:  cpu time      1.2298: real time      1.2352
    TRIAL :  cpu time     70.9642: real time     71.5205
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1022: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time     72.8530: real time     73.4208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4895923E-03  (-0.3446678E-03)
 number of electron       9.0000000 magnetization       0.2007764
 augmentation part       -0.0040107 magnetization       0.0000899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       140.69715546
  -Hartree energ DENC   =      -308.16941942
  -exchange      EXHF   =        19.49713357
  -V(xc)+E(xc)   XCENC  =       -50.31169903
  PAW double counting   =     62283.20733430   -62222.62653659
  entropy T*S    EENTRO =         0.00093365
  eigenvalues    EBANDS =       -31.53828631
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01750825 eV

  energy without entropy =       -8.01844190  energy(sigma->0) =       -8.01781947
  exchange ACFDT corr.  =        -0.00261467  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5540: real time      0.5589
    SETDIJ:  cpu time      1.2311: real time      1.2366
    TRIAL :  cpu time     70.9943: real time     71.5418
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1034: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time     72.8855: real time     73.4446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2676088E-03  (-0.2209298E-03)
 number of electron       9.0000000 magnetization       0.2005627
 augmentation part       -0.0039873 magnetization       0.0000895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       140.69715546
  -Hartree energ DENC   =      -308.19570576
  -exchange      EXHF   =        19.49767022
  -V(xc)+E(xc)   XCENC  =       -50.31153005
  PAW double counting   =     62356.56592346   -62295.98516165
  entropy T*S    EENTRO =         0.00096473
  eigenvalues    EBANDS =       -31.51295740
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01777586 eV

  energy without entropy =       -8.01874059  energy(sigma->0) =       -8.01809744
  exchange ACFDT corr.  =        -0.00259655  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5557: real time      0.5603
    SETDIJ:  cpu time      1.2283: real time      1.2340
    TRIAL :  cpu time     71.0317: real time     71.5864
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1028: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time     72.9208: real time     73.4868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1820938E-03  (-0.1404071E-03)
 number of electron       9.0000000 magnetization       0.2003491
 augmentation part       -0.0039655 magnetization       0.0000887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       140.69715546
  -Hartree energ DENC   =      -308.17510863
  -exchange      EXHF   =        19.49779531
  -V(xc)+E(xc)   XCENC  =       -50.31150765
  PAW double counting   =     62423.11940182   -62362.53864818
  entropy T*S    EENTRO =         0.00099486
  eigenvalues    EBANDS =       -31.53390703
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01795796 eV

  energy without entropy =       -8.01895281  energy(sigma->0) =       -8.01828958
  exchange ACFDT corr.  =        -0.00256306  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5546: real time      0.5592
    SETDIJ:  cpu time      1.2314: real time      1.2373
    TRIAL :  cpu time     71.0470: real time     71.5963
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1029: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time     72.9382: real time     73.4990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1112535E-03  (-0.7413384E-04)
 number of electron       9.0000000 magnetization       0.2001680
 augmentation part       -0.0039454 magnetization       0.0000882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       140.69715546
  -Hartree energ DENC   =      -308.14602565
  -exchange      EXHF   =        19.49770975
  -V(xc)+E(xc)   XCENC  =       -50.31156320
  PAW double counting   =     62480.86696775   -62420.28621362
  entropy T*S    EENTRO =         0.00101845
  eigenvalues    EBANDS =       -31.56299077
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01806921 eV

  energy without entropy =       -8.01908766  energy(sigma->0) =       -8.01840869
  exchange ACFDT corr.  =        -0.00253163  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5540: real time      0.5590
    SETDIJ:  cpu time      1.2311: real time      1.2366
    TRIAL :  cpu time     70.9793: real time     71.5283
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1030: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time     72.8697: real time     73.4301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5899023E-04  (-0.4179752E-04)
 number of electron       9.0000000 magnetization       0.2000219
 augmentation part       -0.0039269 magnetization       0.0000878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       140.69715546
  -Hartree energ DENC   =      -308.13036624
  -exchange      EXHF   =        19.49759804
  -V(xc)+E(xc)   XCENC  =       -50.31163195
  PAW double counting   =     62530.91619005   -62470.33545740
  entropy T*S    EENTRO =         0.00103580
  eigenvalues    EBANDS =       -31.57853082
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01812820 eV

  energy without entropy =       -8.01916400  energy(sigma->0) =       -8.01847347
  exchange ACFDT corr.  =        -0.00251166  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5547: real time      0.5597
    SETDIJ:  cpu time      1.2156: real time      1.2210
    TRIAL :  cpu time     70.9835: real time     71.5379
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1027: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time     72.8588: real time     73.4246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3303215E-04  (-0.2094500E-04)
 number of electron       9.0000000 magnetization       0.1998982
 augmentation part       -0.0039101 magnetization       0.0000876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       140.69715546
  -Hartree energ DENC   =      -308.13001328
  -exchange      EXHF   =        19.49754061
  -V(xc)+E(xc)   XCENC  =       -50.31168247
  PAW double counting   =     62574.98164825   -62514.40092341
  entropy T*S    EENTRO =         0.00104985
  eigenvalues    EBANDS =       -31.57881840
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01816123 eV

  energy without entropy =       -8.01921108  energy(sigma->0) =       -8.01851118
  exchange ACFDT corr.  =        -0.00249500  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5550: real time      0.5600
    SETDIJ:  cpu time      1.2130: real time      1.2185
    TRIAL :  cpu time     70.9285: real time     71.4813
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1027: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time     72.8018: real time     73.3660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1569851E-04  (-0.9284192E-05)
 number of electron       9.0000000 magnetization       0.1997843
 augmentation part       -0.0038955 magnetization       0.0000874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       140.69715546
  -Hartree energ DENC   =      -308.13626958
  -exchange      EXHF   =        19.49753865
  -V(xc)+E(xc)   XCENC  =       -50.31171056
  PAW double counting   =     62613.99815583   -62553.41744248
  entropy T*S    EENTRO =         0.00106325
  eigenvalues    EBANDS =       -31.57255032
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01817693 eV

  energy without entropy =       -8.01924018  energy(sigma->0) =       -8.01853135
  exchange ACFDT corr.  =        -0.00248194  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5539: real time      0.5590
    SETDIJ:  cpu time      1.2109: real time      1.2163
    TRIAL :  cpu time     70.9475: real time     71.4976
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time     70.9731: real time     71.5322
    CHARGE:  cpu time      0.1023: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    143.7903: real time    144.9112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7181261E-05  (-0.5197355E-05)
 number of electron       9.0000000 magnetization       0.1996752
 augmentation part       -0.0038830 magnetization       0.0000872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       140.69715546
  -Hartree energ DENC   =      -308.14069573
  -exchange      EXHF   =        19.49758454
  -V(xc)+E(xc)   XCENC  =       -50.31172654
  PAW double counting   =     62647.63006616   -62587.04936506
  entropy T*S    EENTRO =         0.00107690
  eigenvalues    EBANDS =       -31.56814080
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01818411 eV

  energy without entropy =       -8.01926101  energy(sigma->0) =       -8.01854308
  exchange ACFDT corr.  =        -0.00246938  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9092


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1751       2 -71.2710       3 -71.1696
 
 
 
 E-fermi :   1.9316     XC(G=0):  -4.4226     alpha+bet : -7.1006

 Fermi energy:         1.9316015319

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6796      1.00000
      2      -9.7097      1.00000
      3      -6.6837      1.00000
      4      -2.4403      1.00000
      5       2.1821     -0.03534
      6       4.8088     -0.00000
      7       5.1796     -0.00000
      8       8.9917      0.00000
      9       9.4127      0.00000
     10      15.1129      0.00000
     11      15.1129      0.00000
     12      15.2482      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3084      1.00000
      2      -9.3386      1.00000
      3      -6.3090      1.00000
      4      -2.0744      1.00000
      5       2.4975     -0.00023
      6       5.1123     -0.00000
      7       5.4813     -0.00000
      8       9.2427      0.00000
      9       9.6815      0.00000
     10      11.0954      0.00000
     11      12.5415      0.00000
     12      12.9418      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.3084      1.00000
      2      -9.3386      1.00000
      3      -6.3090      1.00000
      4      -2.0744      1.00000
      5       2.4975     -0.00023
      6       5.1123     -0.00000
      7       5.4813     -0.00000
      8       9.2427      0.00000
      9       9.6815      0.00000
     10      11.0954      0.00000
     11      12.5415      0.00000
     12      12.9418      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.3084      1.00000
      2      -9.3386      1.00000
      3      -6.3090      1.00000
      4      -2.0744      1.00000
      5       2.4975     -0.00023
      6       5.1123     -0.00000
      7       5.4813     -0.00000
      8       9.2427      0.00000
      9       9.6815      0.00000
     10      11.0954      0.00000
     11      12.5415      0.00000
     12      12.9418      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1932      1.00000
      2      -8.2230      1.00000
      3      -5.1817      1.00000
      4      -0.9712      1.00000
      5       3.4151     -0.00000
      6       5.8260     -0.00000
      7       6.2921     -0.00000
      8       6.6771     -0.00000
      9       8.0069      0.00000
     10       9.9768      0.00000
     11      10.6620      0.00000
     12      11.2287      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.1932      1.00000
      2      -8.2230      1.00000
      3      -5.1817      1.00000
      4      -0.9712      1.00000
      5       3.4151     -0.00000
      6       5.8260     -0.00000
      7       6.2921     -0.00000
      8       6.6771     -0.00000
      9       8.0069      0.00000
     10       9.9768      0.00000
     11      10.6620      0.00000
     12      11.2287      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.1932      1.00000
      2      -8.2230      1.00000
      3      -5.1817      1.00000
      4      -0.9712      1.00000
      5       3.4151     -0.00000
      6       5.8260     -0.00000
      7       6.2921     -0.00000
      8       6.6771     -0.00000
      9       8.0069      0.00000
     10       9.9768      0.00000
     11      10.6620      0.00000
     12      11.2287      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.3291      1.00000
      2      -6.3586      1.00000
      3      -3.3064      1.00000
      4       0.7325      1.00000
      5       1.8958      0.64832
      6       3.6701     -0.00000
      7       5.1459     -0.00000
      8       6.4271     -0.00000
      9       7.6600      0.00000
     10       7.9185      0.00000
     11      10.0005      0.00000
     12      10.0764      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3291      1.00000
      2      -6.3586      1.00000
      3      -3.3064      1.00000
      4       0.7325      1.00000
      5       1.8958      0.64832
      6       3.6701     -0.00000
      7       5.1459     -0.00000
      8       6.4271     -0.00000
      9       7.6600      0.00000
     10       7.9185      0.00000
     11      10.0005      0.00000
     12      10.0764      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3291      1.00000
      2      -6.3586      1.00000
      3      -3.3064      1.00000
      4       0.7325      1.00000
      5       1.8958      0.64832
      6       3.6701     -0.00000
      7       5.1459     -0.00000
      8       6.4271     -0.00000
      9       7.6600      0.00000
     10       7.9185      0.00000
     11      10.0005      0.00000
     12      10.0764      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7090      1.00000
      2      -3.7602      1.00000
      3      -2.3866      1.00000
      4      -0.8392      1.00000
      5      -0.0277      1.00000
      6       2.7072     -0.00000
      7       3.5135     -0.00000
      8       6.3600     -0.00000
      9       7.4496      0.00000
     10       9.4982      0.00000
     11       9.5591      0.00000
     12      11.0590      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.7090      1.00000
      2      -3.7602      1.00000
      3      -2.3866      1.00000
      4      -0.8392      1.00000
      5      -0.0277      1.00000
      6       2.7072     -0.00000
      7       3.5135     -0.00000
      8       6.3600     -0.00000
      9       7.4496      0.00000
     10       9.4982      0.00000
     11       9.5590      0.00000
     12      11.0508      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.7090      1.00000
      2      -3.7602      1.00000
      3      -2.3866      1.00000
      4      -0.8392      1.00000
      5      -0.0277      1.00000
      6       2.7072     -0.00000
      7       3.5135     -0.00000
      8       6.3600     -0.00000
      9       7.4496      0.00000
     10       9.4982      0.00000
     11       9.5591      0.00000
     12      11.0500      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5650      1.00000
      2      -8.5952      1.00000
      3      -5.5579      1.00000
      4      -1.3391      1.00000
      5       3.1205     -0.00000
      6       5.7011     -0.00000
      7       6.0760     -0.00000
      8       8.7459      0.00000
      9       8.9352      0.00000
     10       9.9337      0.00000
     11      10.1719      0.00000
     12      10.2951      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.5650      1.00000
      2      -8.5952      1.00000
      3      -5.5579      1.00000
      4      -1.3391      1.00000
      5       3.1205     -0.00000
      6       5.7011     -0.00000
      7       6.0760     -0.00000
      8       8.7459      0.00000
      9       8.9352      0.00000
     10       9.9337      0.00000
     11      10.1719      0.00000
     12      10.2951      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5650      1.00000
      2      -8.5952      1.00000
      3      -5.5579      1.00000
      4      -1.3391      1.00000
      5       3.1205     -0.00000
      6       5.7011     -0.00000
      7       6.0760     -0.00000
      8       8.7459      0.00000
      9       8.9352      0.00000
     10       9.9337      0.00000
     11      10.1719      0.00000
     12      10.2951      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.0747      1.00000
      2      -7.1049      1.00000
      3      -4.0540      1.00000
      4       0.1192      1.00000
      5       3.9232     -0.00000
      6       4.7026     -0.00000
      7       6.0651     -0.00000
      8       6.8323     -0.00000
      9       7.2406     -0.00000
     10       7.5067      0.00000
     11       8.6645      0.00000
     12       9.1769      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.0747      1.00000
      2      -7.1049      1.00000
      3      -4.0540      1.00000
      4       0.1192      1.00000
      5       3.9232     -0.00000
      6       4.7026     -0.00000
      7       6.0651     -0.00000
      8       6.8323     -0.00000
      9       7.2406     -0.00000
     10       7.5067      0.00000
     11       8.6645      0.00000
     12       9.1769      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.0748      1.00000
      2      -7.1049      1.00000
      3      -4.0540      1.00000
      4       0.1192      1.00000
      5       3.9232     -0.00000
      6       4.7026     -0.00000
      7       6.0651     -0.00000
      8       6.8323     -0.00000
      9       7.2406     -0.00000
     10       7.5067      0.00000
     11       8.6645      0.00000
     12       9.1769      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.0748      1.00000
      2      -7.1049      1.00000
      3      -4.0540      1.00000
      4       0.1192      1.00000
      5       3.9232     -0.00000
      6       4.7026     -0.00000
      7       6.0651     -0.00000
      8       6.8323     -0.00000
      9       7.2406     -0.00000
     10       7.5067      0.00000
     11       8.6645      0.00000
     12       9.1769      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.0747      1.00000
      2      -7.1049      1.00000
      3      -4.0540      1.00000
      4       0.1192      1.00000
      5       3.9232     -0.00000
      6       4.7026     -0.00000
      7       6.0651     -0.00000
      8       6.8323     -0.00000
      9       7.2406     -0.00000
     10       7.5067      0.00000
     11       8.6645      0.00000
     12       9.1769      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.0747      1.00000
      2      -7.1049      1.00000
      3      -4.0540      1.00000
      4       0.1192      1.00000
      5       3.9232     -0.00000
      6       4.7026     -0.00000
      7       6.0651     -0.00000
      8       6.8323     -0.00000
      9       7.2406     -0.00000
     10       7.5067      0.00000
     11       8.6645      0.00000
     12       9.1769      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.8291      1.00000
      2      -4.8659      1.00000
      3      -1.8590      1.00000
      4      -0.0704      1.00000
      5       1.8324      0.86376
      6       2.4974     -0.00023
      7       4.7491     -0.00000
      8       6.0057     -0.00000
      9       6.6393     -0.00000
     10       8.1217      0.00000
     11       8.4456      0.00000
     12       8.9950      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.8291      1.00000
      2      -4.8659      1.00000
      3      -1.8590      1.00000
      4      -0.0704      1.00000
      5       1.8324      0.86376
      6       2.4974     -0.00023
      7       4.7491     -0.00000
      8       6.0057     -0.00000
      9       6.6393     -0.00000
     10       8.1217      0.00000
     11       8.4456      0.00000
     12       8.9950      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.8291      1.00000
      2      -4.8659      1.00000
      3      -1.8590      1.00000
      4      -0.0704      1.00000
      5       1.8324      0.86376
      6       2.4974     -0.00023
      7       4.7491     -0.00000
      8       6.0057     -0.00000
      9       6.6393     -0.00000
     10       8.1217      0.00000
     11       8.4456      0.00000
     12       8.9950      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.8291      1.00000
      2      -4.8659      1.00000
      3      -1.8590      1.00000
      4      -0.0704      1.00000
      5       1.8324      0.86376
      6       2.4974     -0.00023
      7       4.7491     -0.00000
      8       6.0057     -0.00000
      9       6.6393     -0.00000
     10       8.1217      0.00000
     11       8.4456      0.00000
     12       8.9950      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.8291      1.00000
      2      -4.8659      1.00000
      3      -1.8590      1.00000
      4      -0.0704      1.00000
      5       1.8324      0.86376
      6       2.4974     -0.00023
      7       4.7491     -0.00000
      8       6.0057     -0.00000
      9       6.6393     -0.00000
     10       8.1217      0.00000
     11       8.4456      0.00000
     12       8.9950      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.8291      1.00000
      2      -4.8659      1.00000
      3      -1.8590      1.00000
      4      -0.0704      1.00000
      5       1.8324      0.86376
      6       2.4974     -0.00023
      7       4.7491     -0.00000
      8       6.0057     -0.00000
      9       6.6393     -0.00000
     10       8.1217      0.00000
     11       8.4456      0.00000
     12       8.9950      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.8395      1.00000
      2      -3.8256      1.00000
      3      -2.2043      1.00000
      4      -1.5467      1.00000
      5       1.0988      1.00000
      6       1.4926      1.00410
      7       5.0711     -0.00000
      8       5.1343     -0.00000
      9       6.0760     -0.00000
     10       7.7316      0.00000
     11       8.7895      0.00000
     12       9.3291      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8395      1.00000
      2      -3.8256      1.00000
      3      -2.2043      1.00000
      4      -1.5467      1.00000
      5       1.0988      1.00000
      6       1.4926      1.00410
      7       5.0711     -0.00000
      8       5.1343     -0.00000
      9       6.0760     -0.00000
     10       7.7316      0.00000
     11       8.7895      0.00000
     12       9.3291      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8395      1.00000
      2      -3.8256      1.00000
      3      -2.2043      1.00000
      4      -1.5467      1.00000
      5       1.0988      1.00000
      6       1.4926      1.00410
      7       5.0711     -0.00000
      8       5.1343     -0.00000
      9       6.0760     -0.00000
     10       7.7316      0.00000
     11       8.7895      0.00000
     12       9.3291      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.2006      1.00000
      2      -5.2374      1.00000
      3      -2.1941      1.00000
      4       1.7115      1.03255
      5       2.8716     -0.00000
      6       3.0449     -0.00000
      7       4.3755     -0.00000
      8       4.9933     -0.00000
      9       6.2452     -0.00000
     10       7.2955     -0.00000
     11       7.7225      0.00000
     12       8.7644      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.2006      1.00000
      2      -5.2374      1.00000
      3      -2.1941      1.00000
      4       1.7115      1.03255
      5       2.8716     -0.00000
      6       3.0449     -0.00000
      7       4.3755     -0.00000
      8       4.9933     -0.00000
      9       6.2452     -0.00000
     10       7.2955     -0.00000
     11       7.7225      0.00000
     12       8.7644      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.2006      1.00000
      2      -5.2374      1.00000
      3      -2.1941      1.00000
      4       1.7115      1.03255
      5       2.8716     -0.00000
      6       3.0449     -0.00000
      7       4.3755     -0.00000
      8       4.9933     -0.00000
      9       6.2452     -0.00000
     10       7.2955     -0.00000
     11       7.7225      0.00000
     12       8.7644      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.5631      1.00000
      2      -2.6445      1.00000
      3      -1.2510      1.00000
      4       0.2267      1.00000
      5       0.9982      1.00000
      6       2.0900      0.01262
      7       3.6822     -0.00000
      8       4.3108     -0.00000
      9       4.6949     -0.00000
     10       6.8979     -0.00000
     11       7.3702     -0.00000
     12       8.4735      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.5631      1.00000
      2      -2.6445      1.00000
      3      -1.2510      1.00000
      4       0.2267      1.00000
      5       0.9982      1.00000
      6       2.0900      0.01262
      7       3.6822     -0.00000
      8       4.3108     -0.00000
      9       4.6949     -0.00000
     10       6.8979     -0.00000
     11       7.3702     -0.00000
     12       8.4735      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.5631      1.00000
      2      -2.6445      1.00000
      3      -1.2510      1.00000
      4       0.2267      1.00000
      5       0.9982      1.00000
      6       2.0900      0.01262
      7       3.6822     -0.00000
      8       4.3108     -0.00000
      9       4.6949     -0.00000
     10       6.8979     -0.00000
     11       7.3702     -0.00000
     12       8.4735      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.5631      1.00000
      2      -2.6445      1.00000
      3      -1.2510      1.00000
      4       0.2267      1.00000
      5       0.9982      1.00000
      6       2.0900      0.01262
      7       3.6822     -0.00000
      8       4.3108     -0.00000
      9       4.6949     -0.00000
     10       6.8979     -0.00000
     11       7.3702     -0.00000
     12       8.4735      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.5631      1.00000
      2      -2.6445      1.00000
      3      -1.2510      1.00000
      4       0.2267      1.00000
      5       0.9982      1.00000
      6       2.0900      0.01262
      7       3.6822     -0.00000
      8       4.3108     -0.00000
      9       4.6949     -0.00000
     10       6.8979     -0.00000
     11       7.3702     -0.00000
     12       8.4735      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.5631      1.00000
      2      -2.6445      1.00000
      3      -1.2510      1.00000
      4       0.2267      1.00000
      5       0.9982      1.00000
      6       2.0900      0.01262
      7       3.6822     -0.00000
      8       4.3108     -0.00000
      9       4.6949     -0.00000
     10       6.8979     -0.00000
     11       7.3702     -0.00000
     12       8.4735      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.5982      1.00000
      2      -1.5772      1.00000
      3      -1.5258      1.00000
      4      -0.2893      1.00000
      5       0.6150      1.00000
      6       0.6244      1.00000
      7       3.4898     -0.00000
      8       3.4993     -0.00000
      9       3.9535     -0.00000
     10       7.1352     -0.00000
     11       7.1471     -0.00000
     12       7.1529     -0.00000
 Fermi energy:         1.9316015319

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5563      1.00000
      2      -9.5509      1.00000
      3      -6.5919      1.00000
      4      -2.3112      1.00000
      5       2.2471     -0.02406
      6       4.8366     -0.00000
      7       5.2002     -0.00000
      8       9.0379      0.00000
      9       9.4390      0.00000
     10      15.2133      0.00000
     11      15.2136      0.00000
     12      15.3238      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1833      1.00000
      2      -9.1771      1.00000
      3      -6.2158      1.00000
      4      -1.9422      1.00000
      5       2.5647     -0.00004
      6       5.1408     -0.00000
      7       5.5026     -0.00000
      8       9.2909      0.00000
      9       9.7119      0.00000
     10      11.2075      0.00000
     11      12.6775      0.00000
     12      13.0421      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.1833      1.00000
      2      -9.1771      1.00000
      3      -6.2158      1.00000
      4      -1.9422      1.00000
      5       2.5647     -0.00004
      6       5.1408     -0.00000
      7       5.5026     -0.00000
      8       9.2909      0.00000
      9       9.7119      0.00000
     10      11.2075      0.00000
     11      12.6775      0.00000
     12      13.0421      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.1833      1.00000
      2      -9.1771      1.00000
      3      -6.2158      1.00000
      4      -1.9422      1.00000
      5       2.5647     -0.00004
      6       5.1408     -0.00000
      7       5.5026     -0.00000
      8       9.2909      0.00000
      9       9.7119      0.00000
     10      11.2075      0.00000
     11      12.6775      0.00000
     12      13.0421      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0627      1.00000
      2      -8.0529      1.00000
      3      -5.0850      1.00000
      4      -0.8312      1.00000
      5       3.4931     -0.00000
      6       5.8917     -0.00000
      7       6.3400     -0.00000
      8       6.7709     -0.00000
      9       8.1928      0.00000
     10      10.0414      0.00000
     11      10.7093      0.00000
     12      11.3352      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.0627      1.00000
      2      -8.0529      1.00000
      3      -5.0850      1.00000
      4      -0.8312      1.00000
      5       3.4931     -0.00000
      6       5.8917     -0.00000
      7       6.3400     -0.00000
      8       6.7709     -0.00000
      9       8.1928      0.00000
     10      10.0414      0.00000
     11      10.7093      0.00000
     12      11.3352      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.0627      1.00000
      2      -8.0529      1.00000
      3      -5.0850      1.00000
      4      -0.8312      1.00000
      5       3.4931     -0.00000
      6       5.8917     -0.00000
      7       6.3400     -0.00000
      8       6.7709     -0.00000
      9       8.1928      0.00000
     10      10.0414      0.00000
     11      10.7093      0.00000
     12      11.3352      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1879      1.00000
      2      -6.1706      1.00000
      3      -3.2067      1.00000
      4       0.8711      1.00000
      5       2.1192     -0.01841
      6       3.9016     -0.00000
      7       5.2120     -0.00000
      8       6.5325     -0.00000
      9       7.6936      0.00000
     10       7.9397      0.00000
     11      10.1079      0.00000
     12      10.1833      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1879      1.00000
      2      -6.1706      1.00000
      3      -3.2067      1.00000
      4       0.8711      1.00000
      5       2.1192     -0.01841
      6       3.9016     -0.00000
      7       5.2120     -0.00000
      8       6.5325     -0.00000
      9       7.6936      0.00000
     10       7.9397      0.00000
     11      10.1079      0.00000
     12      10.1833      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1879      1.00000
      2      -6.1706      1.00000
      3      -3.2067      1.00000
      4       0.8711      1.00000
      5       2.1192     -0.01841
      6       3.9016     -0.00000
      7       5.2120     -0.00000
      8       6.5325     -0.00000
      9       7.6936      0.00000
     10       7.9397      0.00000
     11      10.1079      0.00000
     12      10.1833      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5489      1.00000
      2      -3.5407      1.00000
      3      -2.2135      1.00000
      4      -0.6825      1.00000
      5       0.2067      1.00000
      6       2.8191     -0.00000
      7       3.6469     -0.00000
      8       6.4795     -0.00000
      9       7.5186      0.00000
     10       9.6037      0.00000
     11       9.6202      0.00000
     12      11.1810      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.5489      1.00000
      2      -3.5407      1.00000
      3      -2.2135      1.00000
      4      -0.6825      1.00000
      5       0.2067      1.00000
      6       2.8191     -0.00000
      7       3.6469     -0.00000
      8       6.4795     -0.00000
      9       7.5186      0.00000
     10       9.6037      0.00000
     11       9.6202      0.00000
     12      11.1799      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.5489      1.00000
      2      -3.5407      1.00000
      3      -2.2135      1.00000
      4      -0.6825      1.00000
      5       0.2067      1.00000
      6       2.8191     -0.00000
      7       3.6469     -0.00000
      8       6.4795     -0.00000
      9       7.5186      0.00000
     10       9.6037      0.00000
     11       9.6202      0.00000
     12      11.1783      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4366      1.00000
      2      -8.4282      1.00000
      3      -5.4622      1.00000
      4      -1.2012      1.00000
      5       3.1927     -0.00000
      6       5.7317     -0.00000
      7       6.0999     -0.00000
      8       8.8466      0.00000
      9       9.0868      0.00000
     10      10.0008      0.00000
     11      10.2222      0.00000
     12      10.4516      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.4366      1.00000
      2      -8.4282      1.00000
      3      -5.4622      1.00000
      4      -1.2012      1.00000
      5       3.1927     -0.00000
      6       5.7317     -0.00000
      7       6.0999     -0.00000
      8       8.8466      0.00000
      9       9.0868      0.00000
     10      10.0008      0.00000
     11      10.2222      0.00000
     12      10.4516      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4366      1.00000
      2      -8.4282      1.00000
      3      -5.4622      1.00000
      4      -1.2012      1.00000
      5       3.1927     -0.00000
      6       5.7317     -0.00000
      7       6.0999     -0.00000
      8       8.8466      0.00000
      9       9.0868      0.00000
     10      10.0008      0.00000
     11      10.2222      0.00000
     12      10.4516      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.9390      1.00000
      2      -6.9259      1.00000
      3      -3.9550      1.00000
      4       0.2632      1.00000
      5       4.0835     -0.00000
      6       4.7960     -0.00000
      7       6.2639     -0.00000
      8       6.9006     -0.00000
      9       7.2879     -0.00000
     10       7.5814      0.00000
     11       8.7847      0.00000
     12       9.3083      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9390      1.00000
      2      -6.9259      1.00000
      3      -3.9550      1.00000
      4       0.2632      1.00000
      5       4.0835     -0.00000
      6       4.7960     -0.00000
      7       6.2639     -0.00000
      8       6.9006     -0.00000
      9       7.2879     -0.00000
     10       7.5814      0.00000
     11       8.7847      0.00000
     12       9.3083      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.9390      1.00000
      2      -6.9259      1.00000
      3      -3.9550      1.00000
      4       0.2632      1.00000
      5       4.0835     -0.00000
      6       4.7960     -0.00000
      7       6.2639     -0.00000
      8       6.9006     -0.00000
      9       7.2879     -0.00000
     10       7.5814      0.00000
     11       8.7847      0.00000
     12       9.3083      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.9390      1.00000
      2      -6.9259      1.00000
      3      -3.9550      1.00000
      4       0.2632      1.00000
      5       4.0835     -0.00000
      6       4.7960     -0.00000
      7       6.2639     -0.00000
      8       6.9006     -0.00000
      9       7.2879     -0.00000
     10       7.5814      0.00000
     11       8.7847      0.00000
     12       9.3083      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9390      1.00000
      2      -6.9259      1.00000
      3      -3.9550      1.00000
      4       0.2632      1.00000
      5       4.0835     -0.00000
      6       4.7960     -0.00000
      7       6.2639     -0.00000
      8       6.9006     -0.00000
      9       7.2879     -0.00000
     10       7.5814      0.00000
     11       8.7847      0.00000
     12       9.3083      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.9390      1.00000
      2      -6.9259      1.00000
      3      -3.9550      1.00000
      4       0.2632      1.00000
      5       4.0835     -0.00000
      6       4.7960     -0.00000
      7       6.2639     -0.00000
      8       6.9006     -0.00000
      9       7.2879     -0.00000
     10       7.5814      0.00000
     11       8.7847      0.00000
     12       9.3083      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6807      1.00000
      2      -4.6649      1.00000
      3      -1.7623      1.00000
      4       0.1168      1.00000
      5       2.1201     -0.01880
      6       2.6101     -0.00001
      7       4.8563     -0.00000
      8       6.1178     -0.00000
      9       6.7354     -0.00000
     10       8.2646      0.00000
     11       8.5405      0.00000
     12       9.0240      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6807      1.00000
      2      -4.6649      1.00000
      3      -1.7623      1.00000
      4       0.1168      1.00000
      5       2.1201     -0.01880
      6       2.6101     -0.00001
      7       4.8563     -0.00000
      8       6.1178     -0.00000
      9       6.7354     -0.00000
     10       8.2646      0.00000
     11       8.5405      0.00000
     12       9.0240      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6807      1.00000
      2      -4.6649      1.00000
      3      -1.7623      1.00000
      4       0.1168      1.00000
      5       2.1201     -0.01880
      6       2.6101     -0.00001
      7       4.8563     -0.00000
      8       6.1178     -0.00000
      9       6.7354     -0.00000
     10       8.2646      0.00000
     11       8.5405      0.00000
     12       9.0240      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6807      1.00000
      2      -4.6649      1.00000
      3      -1.7623      1.00000
      4       0.1168      1.00000
      5       2.1201     -0.01880
      6       2.6101     -0.00001
      7       4.8563     -0.00000
      8       6.1178     -0.00000
      9       6.7354     -0.00000
     10       8.2646      0.00000
     11       8.5405      0.00000
     12       9.0240      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6807      1.00000
      2      -4.6649      1.00000
      3      -1.7623      1.00000
      4       0.1168      1.00000
      5       2.1201     -0.01880
      6       2.6101     -0.00001
      7       4.8563     -0.00000
      8       6.1178     -0.00000
      9       6.7354     -0.00000
     10       8.2646      0.00000
     11       8.5405      0.00000
     12       9.0240      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6807      1.00000
      2      -4.6649      1.00000
      3      -1.7623      1.00000
      4       0.1168      1.00000
      5       2.1201     -0.01880
      6       2.6101     -0.00001
      7       4.8563     -0.00000
      8       6.1178     -0.00000
      9       6.7354     -0.00000
     10       8.2646      0.00000
     11       8.5405      0.00000
     12       9.0240      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.7094      1.00000
      2      -3.6255      1.00000
      3      -1.9658      1.00000
      4      -1.3236      1.00000
      5       1.2695      1.00002
      6       1.5582      1.01227
      7       5.1865     -0.00000
      8       5.2778     -0.00000
      9       6.2141     -0.00000
     10       7.8699      0.00000
     11       8.8599      0.00000
     12       9.3753      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7094      1.00000
      2      -3.6255      1.00000
      3      -1.9658      1.00000
      4      -1.3236      1.00000
      5       1.2695      1.00002
      6       1.5582      1.01227
      7       5.1865     -0.00000
      8       5.2778     -0.00000
      9       6.2141     -0.00000
     10       7.8699      0.00000
     11       8.8598      0.00000
     12       9.3753      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7094      1.00000
      2      -3.6255      1.00000
      3      -1.9658      1.00000
      4      -1.3236      1.00000
      5       1.2695      1.00002
      6       1.5582      1.01227
      7       5.1865     -0.00000
      8       5.2778     -0.00000
      9       6.2141     -0.00000
     10       7.8699      0.00000
     11       8.8599      0.00000
     12       9.3753      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.0575      1.00000
      2      -5.0452      1.00000
      3      -2.0952      1.00000
      4       1.8417      0.83442
      5       3.0837     -0.00000
      6       3.1957     -0.00000
      7       4.5752     -0.00000
      8       5.1766     -0.00000
      9       6.3082     -0.00000
     10       7.4059      0.00000
     11       7.8003      0.00000
     12       8.8026      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.0575      1.00000
      2      -5.0452      1.00000
      3      -2.0952      1.00000
      4       1.8417      0.83442
      5       3.0837     -0.00000
      6       3.1957     -0.00000
      7       4.5752     -0.00000
      8       5.1766     -0.00000
      9       6.3082     -0.00000
     10       7.4059      0.00000
     11       7.8003      0.00000
     12       8.8026      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.0575      1.00000
      2      -5.0452      1.00000
      3      -2.0952      1.00000
      4       1.8417      0.83442
      5       3.0837     -0.00000
      6       3.1957     -0.00000
      7       4.5752     -0.00000
      8       5.1766     -0.00000
      9       6.3082     -0.00000
     10       7.4059      0.00000
     11       7.8003      0.00000
     12       8.8026      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.4124      1.00000
      2      -2.4352      1.00000
      3      -1.1030      1.00000
      4       0.3613      1.00000
      5       1.2053      1.00000
      6       2.2393     -0.02556
      7       3.8223     -0.00000
      8       4.4970     -0.00000
      9       4.7984     -0.00000
     10       6.9928     -0.00000
     11       7.4709      0.00000
     12       8.5434      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.4124      1.00000
      2      -2.4352      1.00000
      3      -1.1030      1.00000
      4       0.3613      1.00000
      5       1.2053      1.00000
      6       2.2393     -0.02556
      7       3.8223     -0.00000
      8       4.4970     -0.00000
      9       4.7984     -0.00000
     10       6.9928     -0.00000
     11       7.4709      0.00000
     12       8.5434      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.4124      1.00000
      2      -2.4352      1.00000
      3      -1.1030      1.00000
      4       0.3613      1.00000
      5       1.2053      1.00000
      6       2.2393     -0.02556
      7       3.8223     -0.00000
      8       4.4970     -0.00000
      9       4.7984     -0.00000
     10       6.9928     -0.00000
     11       7.4709      0.00000
     12       8.5434      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.4124      1.00000
      2      -2.4352      1.00000
      3      -1.1030      1.00000
      4       0.3613      1.00000
      5       1.2053      1.00000
      6       2.2393     -0.02556
      7       3.8223     -0.00000
      8       4.4970     -0.00000
      9       4.7984     -0.00000
     10       6.9928     -0.00000
     11       7.4709      0.00000
     12       8.5434      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.4124      1.00000
      2      -2.4352      1.00000
      3      -1.1030      1.00000
      4       0.3613      1.00000
      5       1.2053      1.00000
      6       2.2393     -0.02556
      7       3.8223     -0.00000
      8       4.4970     -0.00000
      9       4.7984     -0.00000
     10       6.9928     -0.00000
     11       7.4709      0.00000
     12       8.5434      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.4124      1.00000
      2      -2.4352      1.00000
      3      -1.1030      1.00000
      4       0.3613      1.00000
      5       1.2053      1.00000
      6       2.2393     -0.02556
      7       3.8223     -0.00000
      8       4.4970     -0.00000
      9       4.7984     -0.00000
     10       6.9928     -0.00000
     11       7.4709      0.00000
     12       8.5434      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4927      1.00000
      2      -1.4685      1.00000
      3      -1.3050      1.00000
      4      -0.0610      1.00000
      5       0.8107      1.00000
      6       0.8146      1.00000
      7       3.6309     -0.00000
      8       3.6434     -0.00000
      9       4.0043     -0.00000
     10       7.2548     -0.00000
     11       7.2581     -0.00000
     12       7.2606     -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
  8.111  13.848  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000
 13.848  23.636  -0.000  -0.003  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.471
 -0.000  -0.000   5.471  -0.000   0.000  15.796  -0.000   0.000
 -0.004  -0.007  -0.000   5.474  -0.000  -0.000  15.804  -0.000
 -0.000  -0.000   0.000  -0.000   5.471   0.000  -0.000  15.796
 pseudopotential strength for first ion, spin component:           2
  8.109  13.845  -0.000  -0.001   0.000  -0.000  -0.004   0.000
 13.845  23.631  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 -0.000  -0.000   1.878   0.000   0.000   5.470   0.000   0.000
 -0.001  -0.002   0.000   1.879   0.000   0.000   5.473  -0.000
  0.000   0.000   0.000   0.000   1.878   0.000  -0.000   5.470
 -0.000  -0.000   5.470   0.000   0.000  15.790   0.000   0.000
 -0.004  -0.006   0.000   5.473  -0.000   0.000  15.799  -0.000
  0.000   0.000   0.000  -0.000   5.470   0.000  -0.000  15.790
 total augmentation occupancy for first ion, spin component:           1
117.643 -62.818   0.000  -0.433  -0.000   0.000   0.036   0.000
-62.818  33.544   0.000   0.222   0.000  -0.000  -0.018  -0.000
  0.000   0.000   2.087  -0.000  -0.000  -0.323   0.000   0.000
 -0.433   0.222  -0.000   1.601   0.000   0.000  -0.246  -0.000
 -0.000   0.000  -0.000   0.000   2.087   0.000   0.000  -0.323
  0.000  -0.000  -0.323   0.000   0.000   0.050  -0.000  -0.000
  0.036  -0.018   0.000  -0.246   0.000  -0.000   0.038  -0.000
  0.000  -0.000   0.000  -0.000  -0.323  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  2.447  -1.294   0.000  -0.170  -0.000  -0.000   0.025  -0.000
 -1.294   0.684  -0.000   0.090   0.000   0.000  -0.013   0.000
  0.000  -0.000   0.063   0.000   0.000  -0.009  -0.000  -0.000
 -0.170   0.090   0.000   0.022   0.000  -0.000  -0.003  -0.000
 -0.000   0.000   0.000   0.000   0.063  -0.000  -0.000  -0.009
 -0.000   0.000  -0.009  -0.000  -0.000   0.001   0.000   0.000
  0.025  -0.013  -0.000  -0.003  -0.000   0.000   0.001   0.000
 -0.000   0.000  -0.000  -0.000  -0.009   0.000   0.000   0.001


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     40.1642: real time     40.4369
    FORNL :  cpu time      0.2611: real time      0.2651
    FORCOR:  cpu time      1.7611: real time      1.7714
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.985E-06 0.862E-06 0.116E+03   -.790E-13 -.463E-13 -.116E+03   0.107E-05 -.106E-05 -.581E+00
   -.123E-06 -.364E-06 -.386E+00   0.110E-12 0.655E-13 0.368E+00   0.150E-06 0.413E-06 0.918E-01
   0.403E-06 -.101E-05 -.116E+03   -.361E-13 -.197E-13 0.115E+03   -.287E-06 0.128E-05 0.457E+00
 -----------------------------------------------------------------------------------------------
   0.206E-05 0.109E-05 0.219E-01   -.554E-14 -.486E-15 0.000E+00   0.932E-06 0.631E-06 -.320E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000000     -0.081632
      2.85746      1.64976      2.40651         0.000001      0.000001      0.075003
      0.00000      0.00000      4.83956        -0.000001     -0.000000      0.006629
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000002     -0.011149


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.01818411 eV

  energy  without entropy=       -8.01926101  energy(sigma->0) =       -8.01854308
 
 d Force = 0.2706196E-02[ 0.182E-02, 0.359E-02]  d Energy = 0.2790864E-02-0.847E-04
 d Force = 0.3609128E+01[ 0.360E+01, 0.362E+01]  d Ewald  = 0.3609132E+01-0.431E-05


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


    POTLOK:  cpu time      1.7665: real time      1.7770


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.274E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  15.2131
 eigenvalue spectrum of G is 15.2131


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


    WAVPRE:  cpu time      0.0046: real time      0.0591
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0265: real time      0.0266
    POTLOK:  cpu time      1.7620: real time      1.7729
    EDDIAG:  cpu time     70.9399: real time     71.4952
    CHARGE:  cpu time      0.1025: real time      0.1035
 writing wavefunctions
     LOOP+:  cpu time   1208.2900: real time   1218.0759


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


    POTLOK:  cpu time      0.5557: real time      0.5603
    SETDIJ:  cpu time      1.2288: real time      1.2344
    TRIAL :  cpu time     69.5756: real time     70.1210
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1035: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time     71.4684: real time     72.0258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3577459E-01  (-0.1757718E-01)
 number of electron       9.0000000 magnetization       0.1893481
 augmentation part       -0.0048526 magnetization      -0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       136.26105640
  -Hartree energ DENC   =      -305.03050705
  -exchange      EXHF   =        19.47041818
  -V(xc)+E(xc)   XCENC  =       -50.32172054
  PAW double counting   =     61703.32034247   -61642.73705434
  entropy T*S    EENTRO =         0.00194764
  eigenvalues    EBANDS =       -30.17266677
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98240234 eV

  energy without entropy =       -7.98434999  energy(sigma->0) =       -7.98305156
  exchange ACFDT corr.  =        -0.00151412  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5554: real time      0.5604
    SETDIJ:  cpu time      1.2150: real time      1.2204
    TRIAL :  cpu time     69.5329: real time     70.0790
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1034: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time     71.4089: real time     71.9665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1394814E-01  (-0.1329995E-01)
 number of electron       9.0000000 magnetization       0.1877638
 augmentation part       -0.0047929 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       136.26105640
  -Hartree energ DENC   =      -304.41522162
  -exchange      EXHF   =        19.46457051
  -V(xc)+E(xc)   XCENC  =       -50.32393560
  PAW double counting   =     61651.53939576   -61590.95607064
  entropy T*S    EENTRO =         0.00205439
  eigenvalues    EBANDS =       -30.79398916
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.99635048 eV

  energy without entropy =       -7.99840487  energy(sigma->0) =       -7.99703528
  exchange ACFDT corr.  =        -0.00139585  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5553: real time      0.5600
    SETDIJ:  cpu time      1.2272: real time      1.2329
    TRIAL :  cpu time     69.5911: real time     70.1378
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1033: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time     71.4792: real time     72.0374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1009131E-01  (-0.8190719E-02)
 number of electron       9.0000000 magnetization       0.1868077
 augmentation part       -0.0047220 magnetization       0.0000067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       136.26105640
  -Hartree energ DENC   =      -303.81880319
  -exchange      EXHF   =        19.45842065
  -V(xc)+E(xc)   XCENC  =       -50.32627070
  PAW double counting   =     61622.78418358   -61562.20087322
  entropy T*S    EENTRO =         0.00210802
  eigenvalues    EBANDS =       -31.39210592
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.00644179 eV

  energy without entropy =       -8.00854981  energy(sigma->0) =       -8.00714447
  exchange ACFDT corr.  =        -0.00127459  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5552: real time      0.5603
    SETDIJ:  cpu time      1.2114: real time      1.2168
    TRIAL :  cpu time     71.0189: real time     71.5765
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1032: real time      0.1046
    --------------------------------------------
      LOOP:  cpu time     72.8909: real time     73.4604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6311846E-02  (-0.4542949E-02)
 number of electron       9.0000000 magnetization       0.1864072
 augmentation part       -0.0046527 magnetization       0.0000114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       136.26105640
  -Hartree energ DENC   =      -303.56437097
  -exchange      EXHF   =        19.45502478
  -V(xc)+E(xc)   XCENC  =       -50.32761802
  PAW double counting   =     61651.10870557   -61590.52552054
  entropy T*S    EENTRO =         0.00211314
  eigenvalues    EBANDS =       -31.64803510
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01275364 eV

  energy without entropy =       -8.01486678  energy(sigma->0) =       -8.01345802
  exchange ACFDT corr.  =        -0.00124096  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5559: real time      0.5607
    SETDIJ:  cpu time      1.2279: real time      1.2334
    TRIAL :  cpu time     71.0394: real time     71.5972
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1035: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time     72.9293: real time     73.4984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3297978E-02  (-0.2089296E-02)
 number of electron       9.0000000 magnetization       0.1861742
 augmentation part       -0.0045893 magnetization       0.0000144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       136.26105640
  -Hartree energ DENC   =      -303.62492832
  -exchange      EXHF   =        19.45454069
  -V(xc)+E(xc)   XCENC  =       -50.32791920
  PAW double counting   =     61732.05207012   -61671.46907821
  entropy T*S    EENTRO =         0.00210066
  eigenvalues    EBANDS =       -31.58980246
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01605162 eV

  energy without entropy =       -8.01815227  energy(sigma->0) =       -8.01675184
  exchange ACFDT corr.  =        -0.00142503  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5549: real time      0.5596
    SETDIJ:  cpu time      1.2302: real time      1.2362
    TRIAL :  cpu time     71.0448: real time     71.5996
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1034: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time     72.9357: real time     73.5021

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1536655E-02  (-0.1108336E-02)
 number of electron       9.0000000 magnetization       0.1858452
 augmentation part       -0.0045319 magnetization       0.0000161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       136.26105640
  -Hartree energ DENC   =      -303.80068563
  -exchange      EXHF   =        19.45558567
  -V(xc)+E(xc)   XCENC  =       -50.32763965
  PAW double counting   =     61847.35643877   -61786.77372087
  entropy T*S    EENTRO =         0.00209923
  eigenvalues    EBANDS =       -31.41661986
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01758827 eV

  energy without entropy =       -8.01968750  energy(sigma->0) =       -8.01828802
  exchange ACFDT corr.  =        -0.00132271  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5556: real time      0.5606
    SETDIJ:  cpu time      1.2325: real time      1.2380
    TRIAL :  cpu time     69.5836: real time     70.1299
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1030: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time     71.4770: real time     72.0348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8246108E-03  (-0.5780415E-03)
 number of electron       9.0000000 magnetization       0.1853755
 augmentation part       -0.0044798 magnetization       0.0000168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       136.26105640
  -Hartree energ DENC   =      -303.92794531
  -exchange      EXHF   =        19.45676577
  -V(xc)+E(xc)   XCENC  =       -50.32726506
  PAW double counting   =     61976.24102582   -61915.65845138
  entropy T*S    EENTRO =         0.00211628
  eigenvalues    EBANDS =       -31.29159458
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01841288 eV

  energy without entropy =       -8.02052917  energy(sigma->0) =       -8.01911831
  exchange ACFDT corr.  =        -0.00133411  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5563: real time      0.5610
    SETDIJ:  cpu time      1.2293: real time      1.2348
    TRIAL :  cpu time     69.5300: real time     70.0760
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1036: real time      0.1046
    --------------------------------------------
      LOOP:  cpu time     71.4215: real time     71.9787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4476382E-03  (-0.3691520E-03)
 number of electron       9.0000000 magnetization       0.1848422
 augmentation part       -0.0044332 magnetization       0.0000172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       136.26105640
  -Hartree energ DENC   =      -303.96145926
  -exchange      EXHF   =        19.45742769
  -V(xc)+E(xc)   XCENC  =       -50.32705418
  PAW double counting   =     62102.80910468   -62042.22659350
  entropy T*S    EENTRO =         0.00214321
  eigenvalues    EBANDS =       -31.25935486
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01886052 eV

  energy without entropy =       -8.02100373  energy(sigma->0) =       -8.01957493
  exchange ACFDT corr.  =        -0.00132548  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5549: real time      0.5600
    SETDIJ:  cpu time      1.2273: real time      1.2328
    TRIAL :  cpu time     69.4554: real time     70.0076
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1031: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time     71.3429: real time     71.9067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3054687E-03  (-0.2380616E-03)
 number of electron       9.0000000 magnetization       0.1843365
 augmentation part       -0.0043917 magnetization       0.0000171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       136.26105640
  -Hartree energ DENC   =      -303.93418108
  -exchange      EXHF   =        19.45755043
  -V(xc)+E(xc)   XCENC  =       -50.32703564
  PAW double counting   =     62217.17827973   -62156.59576754
  entropy T*S    EENTRO =         0.00216883
  eigenvalues    EBANDS =       -31.28710772
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01916599 eV

  energy without entropy =       -8.02133482  energy(sigma->0) =       -8.01988894
  exchange ACFDT corr.  =        -0.00130169  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5550: real time      0.5597
    SETDIJ:  cpu time      1.2258: real time      1.2314
    TRIAL :  cpu time     69.5507: real time     70.1008
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1033: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time     71.4371: real time     71.9985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1884888E-03  (-0.1247278E-03)
 number of electron       9.0000000 magnetization       0.1839062
 augmentation part       -0.0043543 magnetization       0.0000169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       136.26105640
  -Hartree energ DENC   =      -303.89593589
  -exchange      EXHF   =        19.45741349
  -V(xc)+E(xc)   XCENC  =       -50.32711699
  PAW double counting   =     62316.70079097   -62256.11828116
  entropy T*S    EENTRO =         0.00218769
  eigenvalues    EBANDS =       -31.32534637
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01935448 eV

  energy without entropy =       -8.02154217  energy(sigma->0) =       -8.02008371
  exchange ACFDT corr.  =        -0.00127883  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5552: real time      0.5601
    SETDIJ:  cpu time      1.2270: real time      1.2325
    TRIAL :  cpu time     69.4476: real time     69.9949
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1031: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time     71.3351: real time     71.8938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9949673E-04  (-0.7118924E-04)
 number of electron       9.0000000 magnetization       0.1835500
 augmentation part       -0.0043205 magnetization       0.0000169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       136.26105640
  -Hartree energ DENC   =      -303.87565704
  -exchange      EXHF   =        19.45726342
  -V(xc)+E(xc)   XCENC  =       -50.32720852
  PAW double counting   =     62403.19544853   -62342.61294978
  entropy T*S    EENTRO =         0.00220026
  eigenvalues    EBANDS =       -31.34549091
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01945398 eV

  energy without entropy =       -8.02165423  energy(sigma->0) =       -8.02018740
  exchange ACFDT corr.  =        -0.00126434  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5553: real time      0.5601
    SETDIJ:  cpu time      1.2292: real time      1.2352
    TRIAL :  cpu time     69.5543: real time     70.1025
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1031: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time     71.4441: real time     72.0040

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5665819E-04  (-0.3639901E-04)
 number of electron       9.0000000 magnetization       0.1832417
 augmentation part       -0.0042899 magnetization       0.0000172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       136.26105640
  -Hartree energ DENC   =      -303.87578817
  -exchange      EXHF   =        19.45719942
  -V(xc)+E(xc)   XCENC  =       -50.32727292
  PAW double counting   =     62479.41722927   -62418.83475647
  entropy T*S    EENTRO =         0.00220965
  eigenvalues    EBANDS =       -31.34527465
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01951063 eV

  energy without entropy =       -8.02172028  energy(sigma->0) =       -8.02024718
  exchange ACFDT corr.  =        -0.00125740  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5547: real time      0.5596
    SETDIJ:  cpu time      1.2292: real time      1.2347
    TRIAL :  cpu time     69.5924: real time     70.1344
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1041: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time     71.4827: real time     72.0361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2749026E-04  (-0.1659949E-04)
 number of electron       9.0000000 magnetization       0.1829585
 augmentation part       -0.0042632 magnetization       0.0000174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       136.26105640
  -Hartree energ DENC   =      -303.88455547
  -exchange      EXHF   =        19.45721027
  -V(xc)+E(xc)   XCENC  =       -50.32730827
  PAW double counting   =     62547.10305997   -62486.52062003
  entropy T*S    EENTRO =         0.00221846
  eigenvalues    EBANDS =       -31.33648686
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01953812 eV

  energy without entropy =       -8.02175659  energy(sigma->0) =       -8.02027761
  exchange ACFDT corr.  =        -0.00125363  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5541: real time      0.5591
    SETDIJ:  cpu time      1.2121: real time      1.2175
    TRIAL :  cpu time     69.5838: real time     70.1247
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1030: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time     71.4554: real time     72.0076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1305768E-04  (-0.9659900E-05)
 number of electron       9.0000000 magnetization       0.1826920
 augmentation part       -0.0042403 magnetization       0.0000177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       136.26105640
  -Hartree energ DENC   =      -303.89074300
  -exchange      EXHF   =        19.45724903
  -V(xc)+E(xc)   XCENC  =       -50.32732802
  PAW double counting   =     62605.79720803   -62545.21481703
  entropy T*S    EENTRO =         0.00222753
  eigenvalues    EBANDS =       -31.33029127
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01955118 eV

  energy without entropy =       -8.02177871  energy(sigma->0) =       -8.02029369
  exchange ACFDT corr.  =        -0.00124950  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5552: real time      0.5599
    SETDIJ:  cpu time      1.2264: real time      1.2321
    TRIAL :  cpu time     69.5944: real time     70.1395
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     69.4355: real time     69.9842
    CHARGE:  cpu time      0.1025: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time    140.9164: real time    142.0216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7865179E-05  (-0.6023289E-05)
 number of electron       9.0000000 magnetization       0.1824443
 augmentation part       -0.0042206 magnetization       0.0000180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       136.26105640
  -Hartree energ DENC   =      -303.89095694
  -exchange      EXHF   =        19.45728783
  -V(xc)+E(xc)   XCENC  =       -50.32734527
  PAW double counting   =     62655.70860533   -62595.12623697
  entropy T*S    EENTRO =         0.00223635
  eigenvalues    EBANDS =       -31.33008304
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01955905 eV

  energy without entropy =       -8.02179539  energy(sigma->0) =       -8.02030450
  exchange ACFDT corr.  =        -0.00124402  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9257


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1645       2 -71.2701       3 -71.1633
 
 
 
 E-fermi :   1.9719     XC(G=0):  -4.4333     alpha+bet : -7.1006

 Fermi energy:         1.9718774351

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6070      1.00000
      2      -9.6717      1.00000
      3      -6.7097      1.00000
      4      -2.4391      1.00000
      5       2.1366      0.00441
      6       4.7884     -0.00000
      7       5.1544     -0.00000
      8       8.9587      0.00000
      9       9.4039      0.00000
     10      15.1816      0.00000
     11      15.1826      0.00000
     12      15.3152      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2354      1.00000
      2      -9.3005      1.00000
      3      -6.3350      1.00000
      4      -2.0734      1.00000
      5       2.4529     -0.00176
      6       5.0923     -0.00000
      7       5.4564     -0.00000
      8       9.2145      0.00000
      9       9.6733      0.00000
     10      11.1579      0.00000
     11      12.5773      0.00000
     12      13.0114      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.2354      1.00000
      2      -9.3005      1.00000
      3      -6.3350      1.00000
      4      -2.0734      1.00000
      5       2.4529     -0.00176
      6       5.0923     -0.00000
      7       5.4564     -0.00000
      8       9.2145      0.00000
      9       9.6733      0.00000
     10      11.1579      0.00000
     11      12.5773      0.00000
     12      13.0114      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.2354      1.00000
      2      -9.3005      1.00000
      3      -6.3350      1.00000
      4      -2.0734      1.00000
      5       2.4529     -0.00176
      6       5.0923     -0.00000
      7       5.4564     -0.00000
      8       9.2145      0.00000
      9       9.6733      0.00000
     10      11.1579      0.00000
     11      12.5773      0.00000
     12      13.0114      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1193      1.00000
      2      -8.1846      1.00000
      3      -5.2078      1.00000
      4      -0.9707      1.00000
      5       3.3752     -0.00000
      6       5.8351     -0.00000
      7       6.2843     -0.00000
      8       6.7054     -0.00000
      9       8.0421      0.00000
     10       9.9483      0.00000
     11      10.6290      0.00000
     12      11.2998      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.1193      1.00000
      2      -8.1846      1.00000
      3      -5.2078      1.00000
      4      -0.9707      1.00000
      5       3.3752     -0.00000
      6       5.8351     -0.00000
      7       6.2843     -0.00000
      8       6.7054     -0.00000
      9       8.0421      0.00000
     10       9.9483      0.00000
     11      10.6290      0.00000
     12      11.2998      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.1193      1.00000
      2      -8.1846      1.00000
      3      -5.2078      1.00000
      4      -0.9707      1.00000
      5       3.3752     -0.00000
      6       5.8351     -0.00000
      7       6.2843     -0.00000
      8       6.7054     -0.00000
      9       8.0421      0.00000
     10       9.9483      0.00000
     11      10.6290      0.00000
     12      11.2998      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2533      1.00000
      2      -6.3194      1.00000
      3      -3.3315      1.00000
      4       0.7440      1.00000
      5       1.9654      0.53274
      6       3.7095     -0.00000
      7       5.1033     -0.00000
      8       6.4026     -0.00000
      9       7.6445      0.00000
     10       7.8941      0.00000
     11      10.0072      0.00000
     12      10.1485      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2533      1.00000
      2      -6.3194      1.00000
      3      -3.3315      1.00000
      4       0.7440      1.00000
      5       1.9654      0.53274
      6       3.7095     -0.00000
      7       5.1033     -0.00000
      8       6.4026     -0.00000
      9       7.6445      0.00000
     10       7.8941      0.00000
     11      10.0072      0.00000
     12      10.1485      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2533      1.00000
      2      -6.3194      1.00000
      3      -3.3315      1.00000
      4       0.7440      1.00000
      5       1.9654      0.53274
      6       3.7095     -0.00000
      7       5.1033     -0.00000
      8       6.4026     -0.00000
      9       7.6445      0.00000
     10       7.8941      0.00000
     11      10.0072      0.00000
     12      10.1485      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6296      1.00000
      2      -3.7191      1.00000
      3      -2.3051      1.00000
      4      -0.8399      1.00000
      5      -0.0134      1.00000
      6       2.6865     -0.00000
      7       3.5087     -0.00000
      8       6.3507     -0.00000
      9       7.4200     -0.00000
     10       9.5551      0.00000
     11       9.5709      0.00000
     12      11.0813      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.6296      1.00000
      2      -3.7191      1.00000
      3      -2.3051      1.00000
      4      -0.8399      1.00000
      5      -0.0134      1.00000
      6       2.6865     -0.00000
      7       3.5087     -0.00000
      8       6.3507     -0.00000
      9       7.4200     -0.00000
     10       9.5550      0.00000
     11       9.5709      0.00000
     12      11.0571      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.6296      1.00000
      2      -3.7191      1.00000
      3      -2.3051      1.00000
      4      -0.8399      1.00000
      5      -0.0134      1.00000
      6       2.6865     -0.00000
      7       3.5087     -0.00000
      8       6.3507     -0.00000
      9       7.4200     -0.00000
     10       9.5551      0.00000
     11       9.5709      0.00000
     12      11.0537      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4915      1.00000
      2      -8.5569      1.00000
      3      -5.5840      1.00000
      4      -1.3385      1.00000
      5       3.0779     -0.00000
      6       5.6828     -0.00000
      7       6.0525     -0.00000
      8       8.8145      0.00000
      9       9.0007      0.00000
     10       9.9161      0.00000
     11      10.1609      0.00000
     12      10.3247      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.4915      1.00000
      2      -8.5569      1.00000
      3      -5.5840      1.00000
      4      -1.3385      1.00000
      5       3.0779     -0.00000
      6       5.6828     -0.00000
      7       6.0525     -0.00000
      8       8.8145      0.00000
      9       9.0007      0.00000
     10       9.9161      0.00000
     11      10.1609      0.00000
     12      10.3247      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4915      1.00000
      2      -8.5569      1.00000
      3      -5.5840      1.00000
      4      -1.3385      1.00000
      5       3.0779     -0.00000
      6       5.6828     -0.00000
      7       6.0525     -0.00000
      8       8.8145      0.00000
      9       9.0007      0.00000
     10       9.9161      0.00000
     11      10.1609      0.00000
     12      10.3247      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.9998      1.00000
      2      -7.0660      1.00000
      3      -4.0799      1.00000
      4       0.1199      1.00000
      5       3.9526     -0.00000
      6       4.7135     -0.00000
      7       6.1009     -0.00000
      8       6.8381     -0.00000
      9       7.2370     -0.00000
     10       7.5259      0.00000
     11       8.6669      0.00000
     12       9.1884      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9998      1.00000
      2      -7.0660      1.00000
      3      -4.0799      1.00000
      4       0.1199      1.00000
      5       3.9526     -0.00000
      6       4.7135     -0.00000
      7       6.1009     -0.00000
      8       6.8381     -0.00000
      9       7.2370     -0.00000
     10       7.5259      0.00000
     11       8.6669      0.00000
     12       9.1884      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.9998      1.00000
      2      -7.0660      1.00000
      3      -4.0799      1.00000
      4       0.1199      1.00000
      5       3.9526     -0.00000
      6       4.7135     -0.00000
      7       6.1009     -0.00000
      8       6.8381     -0.00000
      9       7.2370     -0.00000
     10       7.5259      0.00000
     11       8.6669      0.00000
     12       9.1884      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.9998      1.00000
      2      -7.0660      1.00000
      3      -4.0799      1.00000
      4       0.1199      1.00000
      5       3.9526     -0.00000
      6       4.7135     -0.00000
      7       6.1009     -0.00000
      8       6.8381     -0.00000
      9       7.2370     -0.00000
     10       7.5259      0.00000
     11       8.6669      0.00000
     12       9.1884      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9998      1.00000
      2      -7.0660      1.00000
      3      -4.0799      1.00000
      4       0.1199      1.00000
      5       3.9526     -0.00000
      6       4.7135     -0.00000
      7       6.1009     -0.00000
      8       6.8381     -0.00000
      9       7.2370     -0.00000
     10       7.5259      0.00000
     11       8.6669      0.00000
     12       9.1884      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.9998      1.00000
      2      -7.0660      1.00000
      3      -4.0799      1.00000
      4       0.1199      1.00000
      5       3.9526     -0.00000
      6       4.7135     -0.00000
      7       6.1009     -0.00000
      8       6.8381     -0.00000
      9       7.2370     -0.00000
     10       7.5259      0.00000
     11       8.6669      0.00000
     12       9.1884      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.7516      1.00000
      2      -4.8259      1.00000
      3      -1.8779      1.00000
      4       0.0057      1.00000
      5       1.8638      0.89042
      6       2.5061     -0.00052
      7       4.7312     -0.00000
      8       6.0163     -0.00000
      9       6.6533     -0.00000
     10       8.1508      0.00000
     11       8.4356      0.00000
     12       8.9788      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.7516      1.00000
      2      -4.8259      1.00000
      3      -1.8779      1.00000
      4       0.0057      1.00000
      5       1.8638      0.89042
      6       2.5061     -0.00052
      7       4.7312     -0.00000
      8       6.0163     -0.00000
      9       6.6533     -0.00000
     10       8.1508      0.00000
     11       8.4356      0.00000
     12       8.9788      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7516      1.00000
      2      -4.8259      1.00000
      3      -1.8779      1.00000
      4       0.0057      1.00000
      5       1.8638      0.89042
      6       2.5061     -0.00052
      7       4.7312     -0.00000
      8       6.0163     -0.00000
      9       6.6533     -0.00000
     10       8.1508      0.00000
     11       8.4356      0.00000
     12       8.9788      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.7516      1.00000
      2      -4.8259      1.00000
      3      -1.8779      1.00000
      4       0.0057      1.00000
      5       1.8638      0.89042
      6       2.5061     -0.00052
      7       4.7312     -0.00000
      8       6.0163     -0.00000
      9       6.6533     -0.00000
     10       8.1508      0.00000
     11       8.4356      0.00000
     12       8.9788      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.7516      1.00000
      2      -4.8259      1.00000
      3      -1.8779      1.00000
      4       0.0057      1.00000
      5       1.8638      0.89042
      6       2.5061     -0.00052
      7       4.7312     -0.00000
      8       6.0163     -0.00000
      9       6.6533     -0.00000
     10       8.1508      0.00000
     11       8.4356      0.00000
     12       8.9788      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7516      1.00000
      2      -4.8259      1.00000
      3      -1.8779      1.00000
      4       0.0057      1.00000
      5       1.8638      0.89042
      6       2.5061     -0.00052
      7       4.7312     -0.00000
      8       6.0163     -0.00000
      9       6.6533     -0.00000
     10       8.1508      0.00000
     11       8.4356      0.00000
     12       8.9788      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.7529      1.00000
      2      -3.7489      1.00000
      3      -2.1584      1.00000
      4      -1.5134      1.00000
      5       1.0733      1.00000
      6       1.4702      1.00112
      7       5.0862     -0.00000
      8       5.1256     -0.00000
      9       6.1356     -0.00000
     10       7.7647      0.00000
     11       8.7421      0.00000
     12       9.2958      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7529      1.00000
      2      -3.7489      1.00000
      3      -2.1584      1.00000
      4      -1.5134      1.00000
      5       1.0733      1.00000
      6       1.4702      1.00112
      7       5.0862     -0.00000
      8       5.1256     -0.00000
      9       6.1356     -0.00000
     10       7.7647      0.00000
     11       8.7421      0.00000
     12       9.2958      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7529      1.00000
      2      -3.7489      1.00000
      3      -2.1584      1.00000
      4      -1.5134      1.00000
      5       1.0733      1.00000
      6       1.4702      1.00112
      7       5.0862     -0.00000
      8       5.1256     -0.00000
      9       6.1356     -0.00000
     10       7.7647      0.00000
     11       8.7421      0.00000
     12       9.2958      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.1237      1.00000
      2      -5.1977      1.00000
      3      -2.2178      1.00000
      4       1.7310      1.03540
      5       2.9450     -0.00000
      6       3.1078     -0.00000
      7       4.4198     -0.00000
      8       5.0226     -0.00000
      9       6.2019     -0.00000
     10       7.2697     -0.00000
     11       7.6935      0.00000
     12       8.7492      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.1237      1.00000
      2      -5.1977      1.00000
      3      -2.2178      1.00000
      4       1.7310      1.03540
      5       2.9450     -0.00000
      6       3.1078     -0.00000
      7       4.4198     -0.00000
      8       5.0226     -0.00000
      9       6.2019     -0.00000
     10       7.2697     -0.00000
     11       7.6935      0.00000
     12       8.7492      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.1237      1.00000
      2      -5.1977      1.00000
      3      -2.2178      1.00000
      4       1.7310      1.03540
      5       2.9450     -0.00000
      6       3.1078     -0.00000
      7       4.4198     -0.00000
      8       5.0226     -0.00000
      9       6.2019     -0.00000
     10       7.2697     -0.00000
     11       7.6935      0.00000
     12       8.7492      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.4831      1.00000
      2      -2.6026      1.00000
      3      -1.1706      1.00000
      4       0.2294      1.00000
      5       1.0205      1.00000
      6       2.1595     -0.01660
      7       3.6818     -0.00000
      8       4.3198     -0.00000
      9       4.6950     -0.00000
     10       6.8744     -0.00000
     11       7.3536     -0.00000
     12       8.4376      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.4831      1.00000
      2      -2.6026      1.00000
      3      -1.1705      1.00000
      4       0.2294      1.00000
      5       1.0205      1.00000
      6       2.1595     -0.01660
      7       3.6818     -0.00000
      8       4.3198     -0.00000
      9       4.6950     -0.00000
     10       6.8744     -0.00000
     11       7.3536     -0.00000
     12       8.4376      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.4831      1.00000
      2      -2.6026      1.00000
      3      -1.1706      1.00000
      4       0.2294      1.00000
      5       1.0205      1.00000
      6       2.1595     -0.01660
      7       3.6818     -0.00000
      8       4.3198     -0.00000
      9       4.6950     -0.00000
     10       6.8744     -0.00000
     11       7.3536     -0.00000
     12       8.4376      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.4831      1.00000
      2      -2.6026      1.00000
      3      -1.1706      1.00000
      4       0.2294      1.00000
      5       1.0205      1.00000
      6       2.1595     -0.01660
      7       3.6818     -0.00000
      8       4.3198     -0.00000
      9       4.6950     -0.00000
     10       6.8744     -0.00000
     11       7.3536     -0.00000
     12       8.4376      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.4831      1.00000
      2      -2.6026      1.00000
      3      -1.1706      1.00000
      4       0.2294      1.00000
      5       1.0205      1.00000
      6       2.1595     -0.01660
      7       3.6818     -0.00000
      8       4.3198     -0.00000
      9       4.6950     -0.00000
     10       6.8744     -0.00000
     11       7.3536     -0.00000
     12       8.4376      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.4831      1.00000
      2      -2.6026      1.00000
      3      -1.1705      1.00000
      4       0.2294      1.00000
      5       1.0205      1.00000
      6       2.1595     -0.01660
      7       3.6818     -0.00000
      8       4.3198     -0.00000
      9       4.6950     -0.00000
     10       6.8744     -0.00000
     11       7.3536     -0.00000
     12       8.4376      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.5053      1.00000
      2      -1.4998      1.00000
      3      -1.4477      1.00000
      4      -0.2367      1.00000
      5       0.6497      1.00000
      6       0.6530      1.00000
      7       3.4689     -0.00000
      8       3.4719     -0.00000
      9       3.9222     -0.00000
     10       7.1209     -0.00000
     11       7.1486     -0.00000
     12       7.1500     -0.00000
 Fermi energy:         1.9718774351

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4997      1.00000
      2      -9.5224      1.00000
      3      -6.6258      1.00000
      4      -2.3230      1.00000
      5       2.2006     -0.03438
      6       4.8149     -0.00000
      7       5.1778     -0.00000
      8       9.0022      0.00000
      9       9.4326      0.00000
     10      15.2707      0.00000
     11      15.2722      0.00000
     12      15.3767      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1267      1.00000
      2      -9.1486      1.00000
      3      -6.2500      1.00000
      4      -1.9547      1.00000
      5       2.5183     -0.00038
      6       5.1192     -0.00000
      7       5.4803     -0.00000
      8       9.2593      0.00000
      9       9.7055      0.00000
     10      11.2546      0.00000
     11      12.7054      0.00000
     12      13.0976      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.1267      1.00000
      2      -9.1486      1.00000
      3      -6.2500      1.00000
      4      -1.9547      1.00000
      5       2.5183     -0.00038
      6       5.1192     -0.00000
      7       5.4803     -0.00000
      8       9.2593      0.00000
      9       9.7055      0.00000
     10      11.2546      0.00000
     11      12.7054      0.00000
     12      13.0976      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.1267      1.00000
      2      -9.1486      1.00000
      3      -6.2500      1.00000
      4      -1.9547      1.00000
      5       2.5183     -0.00038
      6       5.1192     -0.00000
      7       5.4803     -0.00000
      8       9.2593      0.00000
      9       9.7055      0.00000
     10      11.2546      0.00000
     11      12.7054      0.00000
     12      13.0976      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0059      1.00000
      2      -8.0245      1.00000
      3      -5.1196      1.00000
      4      -0.8456      1.00000
      5       3.4492     -0.00000
      6       5.8880     -0.00000
      7       6.3285     -0.00000
      8       6.7949     -0.00000
      9       8.2178      0.00000
     10      10.0090      0.00000
     11      10.6680      0.00000
     12      11.3909      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.0059      1.00000
      2      -8.0245      1.00000
      3      -5.1196      1.00000
      4      -0.8456      1.00000
      5       3.4492     -0.00000
      6       5.8880     -0.00000
      7       6.3285     -0.00000
      8       6.7949     -0.00000
      9       8.2178      0.00000
     10      10.0090      0.00000
     11      10.6680      0.00000
     12      11.3909      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.0059      1.00000
      2      -8.0245      1.00000
      3      -5.1196      1.00000
      4      -0.8456      1.00000
      5       3.4492     -0.00000
      6       5.8880     -0.00000
      7       6.3285     -0.00000
      8       6.7949     -0.00000
      9       8.2178      0.00000
     10      10.0090      0.00000
     11      10.6680      0.00000
     12      11.3909      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1306      1.00000
      2      -6.1419      1.00000
      3      -3.2406      1.00000
      4       0.8656      1.00000
      5       2.1659     -0.02266
      6       3.9290     -0.00000
      7       5.1646     -0.00000
      8       6.5006     -0.00000
      9       7.6758      0.00000
     10       7.9173      0.00000
     11      10.1048      0.00000
     12      10.2392      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1306      1.00000
      2      -6.1419      1.00000
      3      -3.2406      1.00000
      4       0.8656      1.00000
      5       2.1659     -0.02266
      6       3.9290     -0.00000
      7       5.1646     -0.00000
      8       6.5006     -0.00000
      9       7.6758      0.00000
     10       7.9173      0.00000
     11      10.1048      0.00000
     12      10.2392      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1306      1.00000
      2      -6.1419      1.00000
      3      -3.2406      1.00000
      4       0.8656      1.00000
      5       2.1659     -0.02266
      6       3.9290     -0.00000
      7       5.1646     -0.00000
      8       6.5006     -0.00000
      9       7.6758      0.00000
     10       7.9173      0.00000
     11      10.1048      0.00000
     12      10.2392      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4910      1.00000
      2      -3.5107      1.00000
      3      -2.1577      1.00000
      4      -0.6960      1.00000
      5       0.2149      1.00000
      6       2.7899     -0.00000
      7       3.6297     -0.00000
      8       6.4600     -0.00000
      9       7.4845      0.00000
     10       9.6100      0.00000
     11       9.6598      0.00000
     12      11.1675      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4910      1.00000
      2      -3.5107      1.00000
      3      -2.1577      1.00000
      4      -0.6960      1.00000
      5       0.2149      1.00000
      6       2.7899     -0.00000
      7       3.6297     -0.00000
      8       6.4600     -0.00000
      9       7.4845      0.00000
     10       9.6099      0.00000
     11       9.6598      0.00000
     12      11.1725      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4910      1.00000
      2      -3.5107      1.00000
      3      -2.1577      1.00000
      4      -0.6960      1.00000
      5       0.2149      1.00000
      6       2.7899     -0.00000
      7       3.6297     -0.00000
      8       6.4600     -0.00000
      9       7.4845      0.00000
     10       9.6100      0.00000
     11       9.6598      0.00000
     12      11.1642      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3798      1.00000
      2      -8.3998      1.00000
      3      -5.4968      1.00000
      4      -1.2153      1.00000
      5       3.1471     -0.00000
      6       5.7110     -0.00000
      7       6.0786     -0.00000
      8       8.8959      0.00000
      9       9.1379      0.00000
     10       9.9756      0.00000
     11      10.2081      0.00000
     12      10.4758      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3798      1.00000
      2      -8.3998      1.00000
      3      -5.4968      1.00000
      4      -1.2153      1.00000
      5       3.1471     -0.00000
      6       5.7110     -0.00000
      7       6.0786     -0.00000
      8       8.8959      0.00000
      9       9.1379      0.00000
     10       9.9756      0.00000
     11      10.2081      0.00000
     12      10.4758      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3798      1.00000
      2      -8.3998      1.00000
      3      -5.4968      1.00000
      4      -1.2153      1.00000
      5       3.1471     -0.00000
      6       5.7110     -0.00000
      7       6.0786     -0.00000
      8       8.8959      0.00000
      9       9.1379      0.00000
     10       9.9756      0.00000
     11      10.2081      0.00000
     12      10.4758      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8819      1.00000
      2      -6.8974      1.00000
      3      -3.9897      1.00000
      4       0.2480      1.00000
      5       4.0931     -0.00000
      6       4.7988     -0.00000
      7       6.2887     -0.00000
      8       6.8965     -0.00000
      9       7.2777     -0.00000
     10       7.5985      0.00000
     11       8.7765      0.00000
     12       9.3144      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8819      1.00000
      2      -6.8974      1.00000
      3      -3.9897      1.00000
      4       0.2480      1.00000
      5       4.0931     -0.00000
      6       4.7988     -0.00000
      7       6.2887     -0.00000
      8       6.8965     -0.00000
      9       7.2777     -0.00000
     10       7.5985      0.00000
     11       8.7765      0.00000
     12       9.3144      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8819      1.00000
      2      -6.8974      1.00000
      3      -3.9897      1.00000
      4       0.2480      1.00000
      5       4.0931     -0.00000
      6       4.7988     -0.00000
      7       6.2887     -0.00000
      8       6.8965     -0.00000
      9       7.2777     -0.00000
     10       7.5985      0.00000
     11       8.7765      0.00000
     12       9.3144      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8819      1.00000
      2      -6.8974      1.00000
      3      -3.9897      1.00000
      4       0.2480      1.00000
      5       4.0931     -0.00000
      6       4.7988     -0.00000
      7       6.2887     -0.00000
      8       6.8965     -0.00000
      9       7.2777     -0.00000
     10       7.5985      0.00000
     11       8.7765      0.00000
     12       9.3144      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8819      1.00000
      2      -6.8974      1.00000
      3      -3.9897      1.00000
      4       0.2480      1.00000
      5       4.0931     -0.00000
      6       4.7988     -0.00000
      7       6.2887     -0.00000
      8       6.8965     -0.00000
      9       7.2777     -0.00000
     10       7.5985      0.00000
     11       8.7765      0.00000
     12       9.3144      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8819      1.00000
      2      -6.8974      1.00000
      3      -3.9897      1.00000
      4       0.2480      1.00000
      5       4.0931     -0.00000
      6       4.7988     -0.00000
      7       6.2887     -0.00000
      8       6.8965     -0.00000
      9       7.2777     -0.00000
     10       7.5985      0.00000
     11       8.7765      0.00000
     12       9.3144      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6231      1.00000
      2      -4.6358      1.00000
      3      -1.7906      1.00000
      4       0.1670      1.00000
      5       2.1440     -0.00582
      6       2.6013     -0.00004
      7       4.8297     -0.00000
      8       6.1135     -0.00000
      9       6.7408     -0.00000
     10       8.2834      0.00000
     11       8.5258      0.00000
     12       9.0054      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6231      1.00000
      2      -4.6358      1.00000
      3      -1.7906      1.00000
      4       0.1670      1.00000
      5       2.1440     -0.00582
      6       2.6013     -0.00004
      7       4.8297     -0.00000
      8       6.1135     -0.00000
      9       6.7408     -0.00000
     10       8.2834      0.00000
     11       8.5258      0.00000
     12       9.0054      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6231      1.00000
      2      -4.6358      1.00000
      3      -1.7906      1.00000
      4       0.1670      1.00000
      5       2.1440     -0.00582
      6       2.6013     -0.00004
      7       4.8297     -0.00000
      8       6.1135     -0.00000
      9       6.7408     -0.00000
     10       8.2834      0.00000
     11       8.5258      0.00000
     12       9.0054      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6231      1.00000
      2      -4.6358      1.00000
      3      -1.7906      1.00000
      4       0.1670      1.00000
      5       2.1440     -0.00582
      6       2.6013     -0.00004
      7       4.8297     -0.00000
      8       6.1135     -0.00000
      9       6.7408     -0.00000
     10       8.2834      0.00000
     11       8.5258      0.00000
     12       9.0054      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6231      1.00000
      2      -4.6358      1.00000
      3      -1.7906      1.00000
      4       0.1670      1.00000
      5       2.1440     -0.00582
      6       2.6013     -0.00004
      7       4.8297     -0.00000
      8       6.1135     -0.00000
      9       6.7408     -0.00000
     10       8.2834      0.00000
     11       8.5258      0.00000
     12       9.0054      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6231      1.00000
      2      -4.6358      1.00000
      3      -1.7906      1.00000
      4       0.1670      1.00000
      5       2.1440     -0.00582
      6       2.6013     -0.00004
      7       4.8297     -0.00000
      8       6.1135     -0.00000
      9       6.7408     -0.00000
     10       8.2834      0.00000
     11       8.5258      0.00000
     12       9.0054      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6521      1.00000
      2      -3.5662      1.00000
      3      -1.9303      1.00000
      4      -1.3028      1.00000
      5       1.2376      1.00000
      6       1.5261      1.00367
      7       5.1847     -0.00000
      8       5.2597     -0.00000
      9       6.2582     -0.00000
     10       7.8939      0.00000
     11       8.8073      0.00000
     12       9.3390      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6521      1.00000
      2      -3.5662      1.00000
      3      -1.9303      1.00000
      4      -1.3028      1.00000
      5       1.2376      1.00000
      6       1.5261      1.00367
      7       5.1847     -0.00000
      8       5.2597     -0.00000
      9       6.2582     -0.00000
     10       7.8939      0.00000
     11       8.8073      0.00000
     12       9.3390      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6521      1.00000
      2      -3.5662      1.00000
      3      -1.9303      1.00000
      4      -1.3028      1.00000
      5       1.2376      1.00000
      6       1.5261      1.00367
      7       5.1847     -0.00000
      8       5.2597     -0.00000
      9       6.2582     -0.00000
     10       7.8939      0.00000
     11       8.8073      0.00000
     12       9.3390      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.0000      1.00000
      2      -5.0162      1.00000
      3      -2.1281      1.00000
      4       1.8408      0.93729
      5       3.1393     -0.00000
      6       3.2360     -0.00000
      7       4.6083     -0.00000
      8       5.1958     -0.00000
      9       6.2585     -0.00000
     10       7.3741     -0.00000
     11       7.7637      0.00000
     12       8.7857      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.0000      1.00000
      2      -5.0162      1.00000
      3      -2.1281      1.00000
      4       1.8408      0.93729
      5       3.1393     -0.00000
      6       3.2360     -0.00000
      7       4.6083     -0.00000
      8       5.1958     -0.00000
      9       6.2585     -0.00000
     10       7.3741     -0.00000
     11       7.7637      0.00000
     12       8.7857      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.0000      1.00000
      2      -5.0162      1.00000
      3      -2.1281      1.00000
      4       1.8408      0.93729
      5       3.1393     -0.00000
      6       3.2360     -0.00000
      7       4.6083     -0.00000
      8       5.1958     -0.00000
      9       6.2585     -0.00000
     10       7.3741     -0.00000
     11       7.7637      0.00000
     12       8.7857      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3543      1.00000
      2      -2.4045      1.00000
      3      -1.0476      1.00000
      4       0.3508      1.00000
      5       1.2208      1.00000
      6       2.2848     -0.02433
      7       3.8107     -0.00000
      8       4.5008     -0.00000
      9       4.7858     -0.00000
     10       6.9621     -0.00000
     11       7.4440      0.00000
     12       8.5034      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3543      1.00000
      2      -2.4045      1.00000
      3      -1.0476      1.00000
      4       0.3508      1.00000
      5       1.2208      1.00000
      6       2.2848     -0.02433
      7       3.8107     -0.00000
      8       4.5008     -0.00000
      9       4.7858     -0.00000
     10       6.9621     -0.00000
     11       7.4440      0.00000
     12       8.5034      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3543      1.00000
      2      -2.4045      1.00000
      3      -1.0476      1.00000
      4       0.3508      1.00000
      5       1.2208      1.00000
      6       2.2848     -0.02433
      7       3.8107     -0.00000
      8       4.5008     -0.00000
      9       4.7858     -0.00000
     10       6.9621     -0.00000
     11       7.4440      0.00000
     12       8.5034      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3543      1.00000
      2      -2.4045      1.00000
      3      -1.0476      1.00000
      4       0.3508      1.00000
      5       1.2208      1.00000
      6       2.2848     -0.02433
      7       3.8107     -0.00000
      8       4.5008     -0.00000
      9       4.7858     -0.00000
     10       6.9621     -0.00000
     11       7.4440      0.00000
     12       8.5034      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3543      1.00000
      2      -2.4045      1.00000
      3      -1.0476      1.00000
      4       0.3508      1.00000
      5       1.2208      1.00000
      6       2.2848     -0.02433
      7       3.8107     -0.00000
      8       4.5008     -0.00000
      9       4.7858     -0.00000
     10       6.9621     -0.00000
     11       7.4440      0.00000
     12       8.5034      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3543      1.00000
      2      -2.4045      1.00000
      3      -1.0476      1.00000
      4       0.3508      1.00000
      5       1.2208      1.00000
      6       2.2848     -0.02433
      7       3.8107     -0.00000
      8       4.5008     -0.00000
      9       4.7858     -0.00000
     10       6.9621     -0.00000
     11       7.4440      0.00000
     12       8.5034      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4271      1.00000
      2      -1.4209      1.00000
      3      -1.2428      1.00000
      4      -0.0183      1.00000
      5       0.8319      1.00000
      6       0.8333      1.00000
      7       3.6048     -0.00000
      8       3.6086     -0.00000
      9       3.9639     -0.00000
     10       7.2356     -0.00000
     11       7.2447     -0.00000
     12       7.2463     -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
  8.110  13.847  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000
 13.847  23.634  -0.000  -0.003  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.471   0.000   0.000
 -0.002  -0.003   0.000   1.879  -0.000   0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.471
 -0.000  -0.000   5.471   0.000   0.000  15.794   0.000   0.000
 -0.004  -0.007   0.000   5.474  -0.000   0.000  15.803  -0.000
 -0.000  -0.000   0.000  -0.000   5.471   0.000  -0.000  15.794
 pseudopotential strength for first ion, spin component:           2
  8.109  13.844  -0.000  -0.001   0.000  -0.000  -0.004   0.000
 13.844  23.629  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 -0.000  -0.000   1.878   0.000   0.000   5.469   0.000   0.000
 -0.001  -0.002   0.000   1.879  -0.000   0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.469
 -0.000  -0.000   5.469   0.000   0.000  15.789   0.000   0.000
 -0.004  -0.006   0.000   5.472  -0.000   0.000  15.798  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.789
 total augmentation occupancy for first ion, spin component:           1
117.882 -62.942   0.000  -0.488  -0.000  -0.000   0.045  -0.000
-62.942  33.608  -0.000   0.252   0.000   0.000  -0.023   0.000
  0.000  -0.000   2.082  -0.000  -0.000  -0.323   0.000   0.000
 -0.488   0.252  -0.000   1.562   0.000   0.000  -0.240   0.000
 -0.000   0.000  -0.000   0.000   2.082   0.000   0.000  -0.323
 -0.000   0.000  -0.323   0.000   0.000   0.050  -0.000  -0.000
  0.045  -0.023   0.000  -0.240   0.000  -0.000   0.037  -0.000
 -0.000   0.000   0.000   0.000  -0.323  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  2.402  -1.270   0.000  -0.172  -0.000  -0.000   0.025   0.000
 -1.270   0.671  -0.000   0.091   0.000   0.000  -0.013  -0.000
  0.000  -0.000   0.061   0.000   0.000  -0.009  -0.000  -0.000
 -0.172   0.091   0.000   0.016   0.000  -0.000  -0.003  -0.000
 -0.000   0.000   0.000   0.000   0.061  -0.000  -0.000  -0.009
 -0.000   0.000  -0.009  -0.000  -0.000   0.001   0.000   0.000
  0.025  -0.013  -0.000  -0.003  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.009   0.000   0.000   0.001


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     39.2543: real time     39.5217
    FORNL :  cpu time      0.2614: real time      0.2654
    FORCOR:  cpu time      1.7617: real time      1.7717
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.154E-05 0.207E-05 0.115E+03   -.705E-13 -.434E-13 -.115E+03   0.183E-05 -.242E-05 -.446E+00
   0.463E-06 -.710E-06 -.105E+00   0.103E-12 0.654E-13 0.101E+00   -.445E-06 0.551E-06 0.165E-01
   -.347E-06 -.131E-06 -.115E+03   -.376E-13 -.225E-13 0.115E+03   0.372E-06 0.168E-06 0.403E+00
 -----------------------------------------------------------------------------------------------
   -.345E-06 0.200E-05 0.118E-01   -.554E-14 -.486E-15 -.142E-13   0.176E-05 -.171E-05 -.274E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000000     -0.002473
      2.85746      1.64976      2.43542         0.000001      0.000001      0.017487
      0.00000      0.00000      4.87807        -0.000001     -0.000000     -0.015014
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000     -0.016663


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.01955905 eV

  energy  without entropy=       -8.02179539  energy(sigma->0) =       -8.02030450
 
 d Force = 0.1175524E-02[-0.725E-04, 0.242E-02]  d Energy = 0.1374936E-02-0.199E-03
 d Force = 0.4436090E+01[ 0.442E+01, 0.445E+01]  d Ewald  = 0.4436099E+01-0.941E-05


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


    POTLOK:  cpu time      1.7695: real time      1.7798


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.256E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  13.7009
 eigenvalue spectrum of G is 13.7009


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


    WAVPRE:  cpu time      0.0046: real time      0.0446
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0263: real time      0.0264
    POTLOK:  cpu time      1.7655: real time      1.7764
    EDDIAG:  cpu time     69.4505: real time     69.9980
    CHARGE:  cpu time      0.1027: real time      0.1038
 writing wavefunctions
     LOOP+:  cpu time   1260.1793: real time   1270.2713


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


    POTLOK:  cpu time      0.5567: real time      0.5614
    SETDIJ:  cpu time      1.2300: real time      1.2359
    TRIAL :  cpu time     69.5810: real time     70.1252
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1029: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time     71.4754: real time     72.0320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1054283E-02  (-0.4363786E-03)
 number of electron       9.0000000 magnetization       0.1799163
 augmentation part       -0.0042869 magnetization       0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.56964172
  -Hartree energ DENC   =      -303.38933076
  -exchange      EXHF   =        19.45289813
  -V(xc)+E(xc)   XCENC  =       -50.32906655
  PAW double counting   =     62666.98213501   -62606.39948406
  entropy T*S    EENTRO =         0.00237986
  eigenvalues    EBANDS =       -31.13355089
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01849690 eV

  energy without entropy =       -8.02087676  energy(sigma->0) =       -8.01929019
  exchange ACFDT corr.  =        -0.00109911  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5545: real time      0.5595
    SETDIJ:  cpu time      1.2313: real time      1.2368
    TRIAL :  cpu time     69.6294: real time     70.1702
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1034: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time     71.5211: real time     72.0734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3685829E-03  (-0.4005491E-03)
 number of electron       9.0000000 magnetization       0.1796606
 augmentation part       -0.0042709 magnetization       0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.56964172
  -Hartree energ DENC   =      -303.29701736
  -exchange      EXHF   =        19.45201593
  -V(xc)+E(xc)   XCENC  =       -50.32938553
  PAW double counting   =     62679.99452458   -62619.41185826
  entropy T*S    EENTRO =         0.00239441
  eigenvalues    EBANDS =       -31.22506264
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01886548 eV

  energy without entropy =       -8.02125989  energy(sigma->0) =       -8.01966362
  exchange ACFDT corr.  =        -0.00108425  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5553: real time      0.5604
    SETDIJ:  cpu time      1.2329: real time      1.2387
    TRIAL :  cpu time     69.5754: real time     70.1177
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1030: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time     71.4688: real time     72.0231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3172676E-03  (-0.2480103E-03)
 number of electron       9.0000000 magnetization       0.1794785
 augmentation part       -0.0042536 magnetization       0.0000048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.56964172
  -Hartree energ DENC   =      -303.20792611
  -exchange      EXHF   =        19.45109017
  -V(xc)+E(xc)   XCENC  =       -50.32971780
  PAW double counting   =     62703.27698941   -62642.69432292
  entropy T*S    EENTRO =         0.00240031
  eigenvalues    EBANDS =       -31.31322783
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01918275 eV

  energy without entropy =       -8.02158306  energy(sigma->0) =       -8.01998285
  exchange ACFDT corr.  =        -0.00106812  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5552: real time      0.5599
    SETDIJ:  cpu time      1.2304: real time      1.2361
    TRIAL :  cpu time     69.5659: real time     70.1075
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1026: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time     71.4566: real time     72.0097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1912021E-03  (-0.1303838E-03)
 number of electron       9.0000000 magnetization       0.1793656
 augmentation part       -0.0042373 magnetization       0.0000056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.56964172
  -Hartree energ DENC   =      -303.17157576
  -exchange      EXHF   =        19.45059139
  -V(xc)+E(xc)   XCENC  =       -50.32990974
  PAW double counting   =     62732.96417026   -62672.38154530
  entropy T*S    EENTRO =         0.00239912
  eigenvalues    EBANDS =       -31.34904304
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01937395 eV

  energy without entropy =       -8.02177308  energy(sigma->0) =       -8.02017366
  exchange ACFDT corr.  =        -0.00106550  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5555: real time      0.5605
    SETDIJ:  cpu time      1.2280: real time      1.2336
    TRIAL :  cpu time     69.5472: real time     70.0875
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1040: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time     71.4374: real time     71.9894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9688913E-04  (-0.6104775E-04)
 number of electron       9.0000000 magnetization       0.1792747
 augmentation part       -0.0042233 magnetization       0.0000066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.56964172
  -Hartree energ DENC   =      -303.18236251
  -exchange      EXHF   =        19.45053730
  -V(xc)+E(xc)   XCENC  =       -50.32995321
  PAW double counting   =     62765.32372703   -62704.74116682
  entropy T*S    EENTRO =         0.00239619
  eigenvalues    EBANDS =       -31.33818968
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01947084 eV

  energy without entropy =       -8.02186703  energy(sigma->0) =       -8.02026957
  exchange ACFDT corr.  =        -0.00107141  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5549: real time      0.5599
    SETDIJ:  cpu time      1.2162: real time      1.2217
    TRIAL :  cpu time     69.6805: real time     70.2210
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1034: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time     71.5573: real time     72.1093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4514067E-04  (-0.3090075E-04)
 number of electron       9.0000000 magnetization       0.1791713
 augmentation part       -0.0042111 magnetization       0.0000076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.56964172
  -Hartree energ DENC   =      -303.20920740
  -exchange      EXHF   =        19.45071411
  -V(xc)+E(xc)   XCENC  =       -50.32991343
  PAW double counting   =     62796.70603209   -62736.12349749
  entropy T*S    EENTRO =         0.00239538
  eigenvalues    EBANDS =       -31.31157799
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01951598 eV

  energy without entropy =       -8.02191136  energy(sigma->0) =       -8.02031444
  exchange ACFDT corr.  =        -0.00107855  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5559: real time      0.5606
    SETDIJ:  cpu time      1.2269: real time      1.2326
    TRIAL :  cpu time     69.8147: real time     70.3552
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1037: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time     71.7034: real time     72.2556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2369345E-04  (-0.1812361E-04)
 number of electron       9.0000000 magnetization       0.1790502
 augmentation part       -0.0042005 magnetization       0.0000080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.56964172
  -Hartree energ DENC   =      -303.22778139
  -exchange      EXHF   =        19.45090432
  -V(xc)+E(xc)   XCENC  =       -50.32986091
  PAW double counting   =     62825.45443940   -62764.87192331
  entropy T*S    EENTRO =         0.00239732
  eigenvalues    EBANDS =       -31.29325110
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01953968 eV

  energy without entropy =       -8.02193700  energy(sigma->0) =       -8.02033878
  exchange ACFDT corr.  =        -0.00108198  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5552: real time      0.5599
    SETDIJ:  cpu time      1.2243: real time      1.2301
    TRIAL :  cpu time     69.7423: real time     70.2832
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1034: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time     71.6275: real time     72.1799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1470144E-04  (-0.1193482E-04)
 number of electron       9.0000000 magnetization       0.1789239
 augmentation part       -0.0041914 magnetization       0.0000082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.56964172
  -Hartree energ DENC   =      -303.23204513
  -exchange      EXHF   =        19.45100615
  -V(xc)+E(xc)   XCENC  =       -50.32983361
  PAW double counting   =     62850.55226889   -62789.96980627
  entropy T*S    EENTRO =         0.00240062
  eigenvalues    EBANDS =       -31.28907966
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01955438 eV

  energy without entropy =       -8.02195500  energy(sigma->0) =       -8.02035458
  exchange ACFDT corr.  =        -0.00108127  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5550: real time      0.5601
    SETDIJ:  cpu time      1.2117: real time      1.2171
    TRIAL :  cpu time     69.5517: real time     70.0984
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     69.4991: real time     70.0549
    CHARGE:  cpu time      0.1032: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time    140.9231: real time    142.0370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9926778E-05  (-0.7514824E-05)
 number of electron       9.0000000 magnetization       0.1788065
 augmentation part       -0.0041833 magnetization       0.0000080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.56964172
  -Hartree energ DENC   =      -303.22752311
  -exchange      EXHF   =        19.45099418
  -V(xc)+E(xc)   XCENC  =       -50.32983440
  PAW double counting   =     62871.60652327   -62811.02403883
  entropy T*S    EENTRO =         0.00240373
  eigenvalues    EBANDS =       -31.29365028
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01956430 eV

  energy without entropy =       -8.02196804  energy(sigma->0) =       -8.02036555
  exchange ACFDT corr.  =        -0.00107854  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0480


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1631       2 -71.2701       3 -71.1607
 
 
 
 E-fermi :   1.9777     XC(G=0):  -4.4358     alpha+bet : -7.1006

 Fermi energy:         1.9777302804

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5956      1.00000
      2      -9.6653      1.00000
      3      -6.7137      1.00000
      4      -2.4389      1.00000
      5       2.1289      0.02183
      6       4.7845     -0.00000
      7       5.1479     -0.00000
      8       8.9523      0.00000
      9       9.4013      0.00000
     10      15.1922      0.00000
     11      15.1936      0.00000
     12      15.3258      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2239      1.00000
      2      -9.2940      1.00000
      3      -6.3390      1.00000
      4      -2.0731      1.00000
      5       2.4455     -0.00230
      6       5.0885     -0.00000
      7       5.4500     -0.00000
      8       9.2088      0.00000
      9       9.6708      0.00000
     10      11.1679      0.00000
     11      12.5834      0.00000
     12      13.0223      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.2239      1.00000
      2      -9.2940      1.00000
      3      -6.3390      1.00000
      4      -2.0731      1.00000
      5       2.4455     -0.00230
      6       5.0885     -0.00000
      7       5.4500     -0.00000
      8       9.2088      0.00000
      9       9.6708      0.00000
     10      11.1679      0.00000
     11      12.5834      0.00000
     12      13.0223      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.2239      1.00000
      2      -9.2940      1.00000
      3      -6.3390      1.00000
      4      -2.0731      1.00000
      5       2.4455     -0.00230
      6       5.0885     -0.00000
      7       5.4500     -0.00000
      8       9.2088      0.00000
      9       9.6708      0.00000
     10      11.1679      0.00000
     11      12.5834      0.00000
     12      13.0223      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1076      1.00000
      2      -8.1781      1.00000
      3      -5.2118      1.00000
      4      -0.9704      1.00000
      5       3.3687     -0.00000
      6       5.8357     -0.00000
      7       6.2809     -0.00000
      8       6.7104     -0.00000
      9       8.0482      0.00000
     10       9.9429      0.00000
     11      10.6219      0.00000
     12      11.3110      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.1076      1.00000
      2      -8.1781      1.00000
      3      -5.2118      1.00000
      4      -0.9704      1.00000
      5       3.3687     -0.00000
      6       5.8357     -0.00000
      7       6.2809     -0.00000
      8       6.7104     -0.00000
      9       8.0482      0.00000
     10       9.9429      0.00000
     11      10.6219      0.00000
     12      11.3110      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.1076      1.00000
      2      -8.1781      1.00000
      3      -5.2118      1.00000
      4      -0.9704      1.00000
      5       3.3687     -0.00000
      6       5.8357     -0.00000
      7       6.2809     -0.00000
      8       6.7104     -0.00000
      9       8.0482      0.00000
     10       9.9429      0.00000
     11      10.6218      0.00000
     12      11.3110      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2413      1.00000
      2      -6.3127      1.00000
      3      -3.3353      1.00000
      4       0.7460      1.00000
      5       1.9770      0.50780
      6       3.7165     -0.00000
      7       5.0966     -0.00000
      8       6.3990     -0.00000
      9       7.6414      0.00000
     10       7.8882      0.00000
     11      10.0084      0.00000
     12      10.1598      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2413      1.00000
      2      -6.3127      1.00000
      3      -3.3353      1.00000
      4       0.7460      1.00000
      5       1.9770      0.50780
      6       3.7165     -0.00000
      7       5.0966     -0.00000
      8       6.3990     -0.00000
      9       7.6414      0.00000
     10       7.8882      0.00000
     11      10.0084      0.00000
     12      10.1598      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2413      1.00000
      2      -6.3127      1.00000
      3      -3.3353      1.00000
      4       0.7460      1.00000
      5       1.9770      0.50780
      6       3.7165     -0.00000
      7       5.0966     -0.00000
      8       6.3990     -0.00000
      9       7.6414      0.00000
     10       7.8882      0.00000
     11      10.0084      0.00000
     12      10.1598      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6169      1.00000
      2      -3.7120      1.00000
      3      -2.2917      1.00000
      4      -0.8398      1.00000
      5      -0.0104      1.00000
      6       2.6834     -0.00000
      7       3.5082     -0.00000
      8       6.3494     -0.00000
      9       7.4154     -0.00000
     10       9.5540      0.00000
     11       9.5823      0.00000
     12      11.0709      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.6169      1.00000
      2      -3.7120      1.00000
      3      -2.2917      1.00000
      4      -0.8398      1.00000
      5      -0.0104      1.00000
      6       2.6834     -0.00000
      7       3.5082     -0.00000
      8       6.3494     -0.00000
      9       7.4154     -0.00000
     10       9.5540      0.00000
     11       9.5823      0.00000
     12      11.0198      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.6169      1.00000
      2      -3.7120      1.00000
      3      -2.2917      1.00000
      4      -0.8398      1.00000
      5      -0.0104      1.00000
      6       2.6834     -0.00000
      7       3.5082     -0.00000
      8       6.3494     -0.00000
      9       7.4154     -0.00000
     10       9.5540      0.00000
     11       9.5823      0.00000
     12      11.0125      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4799      1.00000
      2      -8.5504      1.00000
      3      -5.5880      1.00000
      4      -1.3383      1.00000
      5       3.0709     -0.00000
      6       5.6794     -0.00000
      7       6.0464     -0.00000
      8       8.8252      0.00000
      9       9.0110      0.00000
     10       9.9122      0.00000
     11      10.1587      0.00000
     12      10.3300      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.4799      1.00000
      2      -8.5504      1.00000
      3      -5.5880      1.00000
      4      -1.3383      1.00000
      5       3.0709     -0.00000
      6       5.6794     -0.00000
      7       6.0464     -0.00000
      8       8.8252      0.00000
      9       9.0110      0.00000
     10       9.9122      0.00000
     11      10.1587      0.00000
     12      10.3300      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4799      1.00000
      2      -8.5504      1.00000
      3      -5.5880      1.00000
      4      -1.3383      1.00000
      5       3.0709     -0.00000
      6       5.6794     -0.00000
      7       6.0464     -0.00000
      8       8.8252      0.00000
      9       9.0110      0.00000
     10       9.9122      0.00000
     11      10.1587      0.00000
     12      10.3300      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.9880      1.00000
      2      -7.0594      1.00000
      3      -4.0838      1.00000
      4       0.1202      1.00000
      5       3.9566     -0.00000
      6       4.7161     -0.00000
      7       6.1072     -0.00000
      8       6.8380     -0.00000
      9       7.2342     -0.00000
     10       7.5297      0.00000
     11       8.6674      0.00000
     12       9.1907      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9880      1.00000
      2      -7.0594      1.00000
      3      -4.0838      1.00000
      4       0.1202      1.00000
      5       3.9566     -0.00000
      6       4.7161     -0.00000
      7       6.1072     -0.00000
      8       6.8380     -0.00000
      9       7.2342     -0.00000
     10       7.5297      0.00000
     11       8.6674      0.00000
     12       9.1907      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.9880      1.00000
      2      -7.0594      1.00000
      3      -4.0838      1.00000
      4       0.1202      1.00000
      5       3.9566     -0.00000
      6       4.7161     -0.00000
      7       6.1072     -0.00000
      8       6.8380     -0.00000
      9       7.2342     -0.00000
     10       7.5297      0.00000
     11       8.6674      0.00000
     12       9.1907      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.9880      1.00000
      2      -7.0594      1.00000
      3      -4.0838      1.00000
      4       0.1202      1.00000
      5       3.9566     -0.00000
      6       4.7161     -0.00000
      7       6.1072     -0.00000
      8       6.8380     -0.00000
      9       7.2342     -0.00000
     10       7.5297      0.00000
     11       8.6674      0.00000
     12       9.1907      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9880      1.00000
      2      -7.0594      1.00000
      3      -4.0838      1.00000
      4       0.1202      1.00000
      5       3.9566     -0.00000
      6       4.7161     -0.00000
      7       6.1072     -0.00000
      8       6.8380     -0.00000
      9       7.2342     -0.00000
     10       7.5297      0.00000
     11       8.6674      0.00000
     12       9.1907      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.9880      1.00000
      2      -7.0594      1.00000
      3      -4.0838      1.00000
      4       0.1202      1.00000
      5       3.9566     -0.00000
      6       4.7161     -0.00000
      7       6.1072     -0.00000
      8       6.8380     -0.00000
      9       7.2342     -0.00000
     10       7.5297      0.00000
     11       8.6674      0.00000
     12       9.1907      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.7392      1.00000
      2      -4.8190      1.00000
      3      -1.8807      1.00000
      4       0.0182      1.00000
      5       1.8692      0.89334
      6       2.5080     -0.00058
      7       4.7285     -0.00000
      8       6.0172     -0.00000
      9       6.6564     -0.00000
     10       8.1559      0.00000
     11       8.4339      0.00000
     12       8.9751      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.7392      1.00000
      2      -4.8190      1.00000
      3      -1.8807      1.00000
      4       0.0182      1.00000
      5       1.8692      0.89333
      6       2.5080     -0.00058
      7       4.7285     -0.00000
      8       6.0172     -0.00000
      9       6.6564     -0.00000
     10       8.1559      0.00000
     11       8.4339      0.00000
     12       8.9751      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7392      1.00000
      2      -4.8190      1.00000
      3      -1.8807      1.00000
      4       0.0182      1.00000
      5       1.8692      0.89334
      6       2.5080     -0.00058
      7       4.7285     -0.00000
      8       6.0172     -0.00000
      9       6.6564     -0.00000
     10       8.1559      0.00000
     11       8.4339      0.00000
     12       8.9751      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.7392      1.00000
      2      -4.8190      1.00000
      3      -1.8807      1.00000
      4       0.0182      1.00000
      5       1.8692      0.89334
      6       2.5080     -0.00058
      7       4.7285     -0.00000
      8       6.0172     -0.00000
      9       6.6564     -0.00000
     10       8.1559      0.00000
     11       8.4339      0.00000
     12       8.9751      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.7392      1.00000
      2      -4.8190      1.00000
      3      -1.8807      1.00000
      4       0.0182      1.00000
      5       1.8692      0.89334
      6       2.5080     -0.00058
      7       4.7285     -0.00000
      8       6.0172     -0.00000
      9       6.6564     -0.00000
     10       8.1559      0.00000
     11       8.4339      0.00000
     12       8.9751      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7392      1.00000
      2      -4.8190      1.00000
      3      -1.8807      1.00000
      4       0.0182      1.00000
      5       1.8692      0.89333
      6       2.5080     -0.00058
      7       4.7285     -0.00000
      8       6.0172     -0.00000
      9       6.6564     -0.00000
     10       8.1559      0.00000
     11       8.4339      0.00000
     12       8.9751      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.7386      1.00000
      2      -3.7369      1.00000
      3      -2.1505      1.00000
      4      -1.5075      1.00000
      5       1.0695      1.00000
      6       1.4669      1.00090
      7       5.0888     -0.00000
      8       5.1244     -0.00000
      9       6.1450     -0.00000
     10       7.7703      0.00000
     11       8.7348      0.00000
     12       9.2902      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7386      1.00000
      2      -3.7369      1.00000
      3      -2.1505      1.00000
      4      -1.5075      1.00000
      5       1.0695      1.00000
      6       1.4669      1.00090
      7       5.0888     -0.00000
      8       5.1244     -0.00000
      9       6.1450     -0.00000
     10       7.7703      0.00000
     11       8.7348      0.00000
     12       9.2902      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7386      1.00000
      2      -3.7369      1.00000
      3      -2.1505      1.00000
      4      -1.5075      1.00000
      5       1.0695      1.00000
      6       1.4669      1.00090
      7       5.0888     -0.00000
      8       5.1244     -0.00000
      9       6.1450     -0.00000
     10       7.7703      0.00000
     11       8.7348      0.00000
     12       9.2902      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.1115      1.00000
      2      -5.1909      1.00000
      3      -2.2213      1.00000
      4       1.7341      1.03545
      5       2.9567     -0.00000
      6       3.1182     -0.00000
      7       4.4274     -0.00000
      8       5.0278     -0.00000
      9       6.1951     -0.00000
     10       7.2658     -0.00000
     11       7.6892      0.00000
     12       8.7463      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.1115      1.00000
      2      -5.1909      1.00000
      3      -2.2213      1.00000
      4       1.7341      1.03545
      5       2.9567     -0.00000
      6       3.1182     -0.00000
      7       4.4274     -0.00000
      8       5.0278     -0.00000
      9       6.1951     -0.00000
     10       7.2658     -0.00000
     11       7.6892      0.00000
     12       8.7463      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.1115      1.00000
      2      -5.1909      1.00000
      3      -2.2213      1.00000
      4       1.7341      1.03545
      5       2.9567     -0.00000
      6       3.1182     -0.00000
      7       4.4274     -0.00000
      8       5.0278     -0.00000
      9       6.1951     -0.00000
     10       7.2658     -0.00000
     11       7.6892      0.00000
     12       8.7463      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.4703      1.00000
      2      -2.5954      1.00000
      3      -1.1576      1.00000
      4       0.2300      1.00000
      5       1.0246      1.00000
      6       2.1706     -0.02037
      7       3.6818     -0.00000
      8       4.3216     -0.00000
      9       4.6954     -0.00000
     10       6.8709     -0.00000
     11       7.3512     -0.00000
     12       8.4319      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.4703      1.00000
      2      -2.5954      1.00000
      3      -1.1576      1.00000
      4       0.2300      1.00000
      5       1.0246      1.00000
      6       2.1706     -0.02037
      7       3.6818     -0.00000
      8       4.3216     -0.00000
      9       4.6954     -0.00000
     10       6.8709     -0.00000
     11       7.3512     -0.00000
     12       8.4319      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.4703      1.00000
      2      -2.5954      1.00000
      3      -1.1576      1.00000
      4       0.2300      1.00000
      5       1.0246      1.00000
      6       2.1706     -0.02037
      7       3.6818     -0.00000
      8       4.3216     -0.00000
      9       4.6954     -0.00000
     10       6.8709     -0.00000
     11       7.3512     -0.00000
     12       8.4319      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.4703      1.00000
      2      -2.5954      1.00000
      3      -1.1576      1.00000
      4       0.2300      1.00000
      5       1.0246      1.00000
      6       2.1706     -0.02037
      7       3.6818     -0.00000
      8       4.3216     -0.00000
      9       4.6954     -0.00000
     10       6.8709     -0.00000
     11       7.3512     -0.00000
     12       8.4319      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.4703      1.00000
      2      -2.5954      1.00000
      3      -1.1576      1.00000
      4       0.2300      1.00000
      5       1.0246      1.00000
      6       2.1706     -0.02037
      7       3.6818     -0.00000
      8       4.3216     -0.00000
      9       4.6954     -0.00000
     10       6.8709     -0.00000
     11       7.3512     -0.00000
     12       8.4319      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.4703      1.00000
      2      -2.5954      1.00000
      3      -1.1576      1.00000
      4       0.2300      1.00000
      5       1.0246      1.00000
      6       2.1706     -0.02037
      7       3.6818     -0.00000
      8       4.3216     -0.00000
      9       4.6954     -0.00000
     10       6.8709     -0.00000
     11       7.3512     -0.00000
     12       8.4319      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4897      1.00000
      2      -1.4880      1.00000
      3      -1.4355      1.00000
      4      -0.2278      1.00000
      5       0.6567      1.00000
      6       0.6571      1.00000
      7       3.4666     -0.00000
      8       3.4670     -0.00000
      9       3.9173     -0.00000
     10       7.1188     -0.00000
     11       7.1495     -0.00000
     12       7.1495     -0.00000
 Fermi energy:         1.9777302804

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4917      1.00000
      2      -9.5181      1.00000
      3      -6.6314      1.00000
      4      -2.3252      1.00000
      5       2.1930     -0.03142
      6       4.8107     -0.00000
      7       5.1720     -0.00000
      8       8.9954      0.00000
      9       9.4304      0.00000
     10      15.2786      0.00000
     11      15.2808      0.00000
     12      15.3843      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1187      1.00000
      2      -9.1444      1.00000
      3      -6.2555      1.00000
      4      -1.9571      1.00000
      5       2.5107     -0.00053
      6       5.1150     -0.00000
      7       5.4745     -0.00000
      8       9.2531      0.00000
      9       9.7033      0.00000
     10      11.2612      0.00000
     11      12.7096      0.00000
     12      13.1055      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.1187      1.00000
      2      -9.1444      1.00000
      3      -6.2555      1.00000
      4      -1.9571      1.00000
      5       2.5107     -0.00053
      6       5.1150     -0.00000
      7       5.4745     -0.00000
      8       9.2531      0.00000
      9       9.7033      0.00000
     10      11.2612      0.00000
     11      12.7096      0.00000
     12      13.1055      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.1187      1.00000
      2      -9.1444      1.00000
      3      -6.2555      1.00000
      4      -1.9571      1.00000
      5       2.5107     -0.00053
      6       5.1150     -0.00000
      7       5.4745     -0.00000
      8       9.2531      0.00000
      9       9.7033      0.00000
     10      11.2612      0.00000
     11      12.7096      0.00000
     12      13.1055      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9979      1.00000
      2      -8.0203      1.00000
      3      -5.1253      1.00000
      4      -0.8482      1.00000
      5       3.4420     -0.00000
      6       5.8864     -0.00000
      7       6.3243     -0.00000
      8       6.7982     -0.00000
      9       8.2214      0.00000
     10      10.0029      0.00000
     11      10.6591      0.00000
     12      11.3989      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9979      1.00000
      2      -8.0203      1.00000
      3      -5.1253      1.00000
      4      -0.8482      1.00000
      5       3.4420     -0.00000
      6       5.8864     -0.00000
      7       6.3243     -0.00000
      8       6.7982     -0.00000
      9       8.2214      0.00000
     10      10.0029      0.00000
     11      10.6591      0.00000
     12      11.3989      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9979      1.00000
      2      -8.0203      1.00000
      3      -5.1253      1.00000
      4      -0.8482      1.00000
      5       3.4420     -0.00000
      6       5.8864     -0.00000
      7       6.3243     -0.00000
      8       6.7982     -0.00000
      9       8.2214      0.00000
     10      10.0029      0.00000
     11      10.6591      0.00000
     12      11.3989      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1226      1.00000
      2      -6.1377      1.00000
      3      -3.2461      1.00000
      4       0.8641      1.00000
      5       2.1725     -0.02236
      6       3.9329     -0.00000
      7       5.1569     -0.00000
      8       6.4954     -0.00000
      9       7.6721      0.00000
     10       7.9118      0.00000
     11      10.1040      0.00000
     12      10.2472      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1226      1.00000
      2      -6.1377      1.00000
      3      -3.2461      1.00000
      4       0.8641      1.00000
      5       2.1725     -0.02236
      6       3.9329     -0.00000
      7       5.1569     -0.00000
      8       6.4954     -0.00000
      9       7.6721      0.00000
     10       7.9118      0.00000
     11      10.1040      0.00000
     12      10.2472      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1226      1.00000
      2      -6.1377      1.00000
      3      -3.2461      1.00000
      4       0.8641      1.00000
      5       2.1725     -0.02236
      6       3.9329     -0.00000
      7       5.1569     -0.00000
      8       6.4954     -0.00000
      9       7.6721      0.00000
     10       7.9118      0.00000
     11      10.1040      0.00000
     12      10.2472      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4829      1.00000
      2      -3.5064      1.00000
      3      -2.1499      1.00000
      4      -0.6985      1.00000
      5       0.2159      1.00000
      6       2.7851     -0.00000
      7       3.6268     -0.00000
      8       6.4566     -0.00000
      9       7.4789      0.00000
     10       9.6076      0.00000
     11       9.6678      0.00000
     12      11.1197      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4829      1.00000
      2      -3.5064      1.00000
      3      -2.1499      1.00000
      4      -0.6985      1.00000
      5       0.2159      1.00000
      6       2.7851     -0.00000
      7       3.6268     -0.00000
      8       6.4566     -0.00000
      9       7.4789      0.00000
     10       9.6076      0.00000
     11       9.6678      0.00000
     12      11.1260      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4829      1.00000
      2      -3.5064      1.00000
      3      -2.1499      1.00000
      4      -0.6985      1.00000
      5       0.2159      1.00000
      6       2.7851     -0.00000
      7       3.6268     -0.00000
      8       6.4566     -0.00000
      9       7.4789      0.00000
     10       9.6076      0.00000
     11       9.6678      0.00000
     12      11.1075      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3718      1.00000
      2      -8.3956      1.00000
      3      -5.5024      1.00000
      4      -1.2178      1.00000
      5       3.1396     -0.00000
      6       5.7070     -0.00000
      7       6.0730     -0.00000
      8       8.9026      0.00000
      9       9.1451      0.00000
     10       9.9704      0.00000
     11      10.2050      0.00000
     12      10.4795      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3718      1.00000
      2      -8.3956      1.00000
      3      -5.5024      1.00000
      4      -1.2178      1.00000
      5       3.1396     -0.00000
      6       5.7070     -0.00000
      7       6.0730     -0.00000
      8       8.9026      0.00000
      9       9.1451      0.00000
     10       9.9704      0.00000
     11      10.2050      0.00000
     12      10.4795      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3718      1.00000
      2      -8.3956      1.00000
      3      -5.5024      1.00000
      4      -1.2178      1.00000
      5       3.1396     -0.00000
      6       5.7070     -0.00000
      7       6.0730     -0.00000
      8       8.9026      0.00000
      9       9.1451      0.00000
     10       9.9704      0.00000
     11      10.2050      0.00000
     12      10.4795      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8739      1.00000
      2      -6.8932      1.00000
      3      -3.9954      1.00000
      4       0.2452      1.00000
      5       4.0935     -0.00000
      6       4.7992     -0.00000
      7       6.2922     -0.00000
      8       6.8947     -0.00000
      9       7.2738     -0.00000
     10       7.6010      0.00000
     11       8.7749      0.00000
     12       9.3153      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8739      1.00000
      2      -6.8932      1.00000
      3      -3.9954      1.00000
      4       0.2452      1.00000
      5       4.0935     -0.00000
      6       4.7992     -0.00000
      7       6.2922     -0.00000
      8       6.8947     -0.00000
      9       7.2738     -0.00000
     10       7.6010      0.00000
     11       8.7749      0.00000
     12       9.3153      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8739      1.00000
      2      -6.8932      1.00000
      3      -3.9954      1.00000
      4       0.2452      1.00000
      5       4.0935     -0.00000
      6       4.7992     -0.00000
      7       6.2922     -0.00000
      8       6.8947     -0.00000
      9       7.2738     -0.00000
     10       7.6010      0.00000
     11       8.7749      0.00000
     12       9.3153      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8739      1.00000
      2      -6.8932      1.00000
      3      -3.9954      1.00000
      4       0.2452      1.00000
      5       4.0935     -0.00000
      6       4.7992     -0.00000
      7       6.2922     -0.00000
      8       6.8947     -0.00000
      9       7.2738     -0.00000
     10       7.6010      0.00000
     11       8.7749      0.00000
     12       9.3153      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8739      1.00000
      2      -6.8932      1.00000
      3      -3.9954      1.00000
      4       0.2452      1.00000
      5       4.0935     -0.00000
      6       4.7992     -0.00000
      7       6.2922     -0.00000
      8       6.8947     -0.00000
      9       7.2738     -0.00000
     10       7.6010      0.00000
     11       8.7749      0.00000
     12       9.3153      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8739      1.00000
      2      -6.8932      1.00000
      3      -3.9954      1.00000
      4       0.2452      1.00000
      5       4.0935     -0.00000
      6       4.7992     -0.00000
      7       6.2922     -0.00000
      8       6.8947     -0.00000
      9       7.2738     -0.00000
     10       7.6010      0.00000
     11       8.7749      0.00000
     12       9.3153      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6150      1.00000
      2      -4.6315      1.00000
      3      -1.7953      1.00000
      4       0.1739      1.00000
      5       2.1473     -0.00176
      6       2.5997     -0.00005
      7       4.8253     -0.00000
      8       6.1118     -0.00000
      9       6.7417     -0.00000
     10       8.2861      0.00000
     11       8.5230      0.00000
     12       9.0012      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6150      1.00000
      2      -4.6315      1.00000
      3      -1.7953      1.00000
      4       0.1739      1.00000
      5       2.1473     -0.00176
      6       2.5997     -0.00005
      7       4.8253     -0.00000
      8       6.1118     -0.00000
      9       6.7417     -0.00000
     10       8.2861      0.00000
     11       8.5230      0.00000
     12       9.0012      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6150      1.00000
      2      -4.6315      1.00000
      3      -1.7953      1.00000
      4       0.1739      1.00000
      5       2.1473     -0.00176
      6       2.5997     -0.00005
      7       4.8253     -0.00000
      8       6.1118     -0.00000
      9       6.7417     -0.00000
     10       8.2861      0.00000
     11       8.5230      0.00000
     12       9.0012      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6150      1.00000
      2      -4.6315      1.00000
      3      -1.7953      1.00000
      4       0.1739      1.00000
      5       2.1473     -0.00176
      6       2.5997     -0.00005
      7       4.8253     -0.00000
      8       6.1118     -0.00000
      9       6.7417     -0.00000
     10       8.2861      0.00000
     11       8.5230      0.00000
     12       9.0012      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6150      1.00000
      2      -4.6315      1.00000
      3      -1.7953      1.00000
      4       0.1739      1.00000
      5       2.1473     -0.00176
      6       2.5997     -0.00005
      7       4.8253     -0.00000
      8       6.1118     -0.00000
      9       6.7417     -0.00000
     10       8.2861      0.00000
     11       8.5230      0.00000
     12       9.0012      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6150      1.00000
      2      -4.6315      1.00000
      3      -1.7953      1.00000
      4       0.1739      1.00000
      5       2.1473     -0.00176
      6       2.5997     -0.00005
      7       4.8253     -0.00000
      8       6.1118     -0.00000
      9       6.7417     -0.00000
     10       8.2861      0.00000
     11       8.5230      0.00000
     12       9.0012      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6443      1.00000
      2      -3.5578      1.00000
      3      -1.9250      1.00000
      4      -1.3000      1.00000
      5       1.2324      1.00000
      6       1.5208      1.00290
      7       5.1840     -0.00000
      8       5.2566     -0.00000
      9       6.2646     -0.00000
     10       7.8975      0.00000
     11       8.7988      0.00000
     12       9.3328      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6443      1.00000
      2      -3.5578      1.00000
      3      -1.9250      1.00000
      4      -1.3000      1.00000
      5       1.2324      1.00000
      6       1.5208      1.00290
      7       5.1840     -0.00000
      8       5.2566     -0.00000
      9       6.2646     -0.00000
     10       7.8975      0.00000
     11       8.7988      0.00000
     12       9.3328      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6443      1.00000
      2      -3.5578      1.00000
      3      -1.9250      1.00000
      4      -1.3000      1.00000
      5       1.2324      1.00000
      6       1.5208      1.00290
      7       5.1840     -0.00000
      8       5.2566     -0.00000
      9       6.2646     -0.00000
     10       7.8975      0.00000
     11       8.7988      0.00000
     12       9.3328      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9919      1.00000
      2      -5.0120      1.00000
      3      -2.1334      1.00000
      4       1.8399      0.95430
      5       3.1473     -0.00000
      6       3.2417     -0.00000
      7       4.6133     -0.00000
      8       5.1986     -0.00000
      9       6.2503     -0.00000
     10       7.3690     -0.00000
     11       7.7578      0.00000
     12       8.7824      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9919      1.00000
      2      -5.0120      1.00000
      3      -2.1334      1.00000
      4       1.8399      0.95430
      5       3.1473     -0.00000
      6       3.2417     -0.00000
      7       4.6133     -0.00000
      8       5.1986     -0.00000
      9       6.2503     -0.00000
     10       7.3690     -0.00000
     11       7.7578      0.00000
     12       8.7824      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9919      1.00000
      2      -5.0120      1.00000
      3      -2.1334      1.00000
      4       1.8399      0.95430
      5       3.1473     -0.00000
      6       3.2417     -0.00000
      7       4.6133     -0.00000
      8       5.1986     -0.00000
      9       6.2503     -0.00000
     10       7.3690     -0.00000
     11       7.7578      0.00000
     12       8.7824      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3462      1.00000
      2      -2.4000      1.00000
      3      -1.0398      1.00000
      4       0.3488      1.00000
      5       1.2230      1.00000
      6       2.2912     -0.02453
      7       3.8086     -0.00000
      8       4.5012     -0.00000
      9       4.7837     -0.00000
     10       6.9571     -0.00000
     11       7.4395      0.00000
     12       8.4968      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3462      1.00000
      2      -2.4000      1.00000
      3      -1.0398      1.00000
      4       0.3488      1.00000
      5       1.2230      1.00000
      6       2.2912     -0.02453
      7       3.8086     -0.00000
      8       4.5012     -0.00000
      9       4.7837     -0.00000
     10       6.9571     -0.00000
     11       7.4395      0.00000
     12       8.4968      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3462      1.00000
      2      -2.4000      1.00000
      3      -1.0398      1.00000
      4       0.3488      1.00000
      5       1.2230      1.00000
      6       2.2912     -0.02453
      7       3.8086     -0.00000
      8       4.5012     -0.00000
      9       4.7837     -0.00000
     10       6.9571     -0.00000
     11       7.4395      0.00000
     12       8.4968      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3462      1.00000
      2      -2.4000      1.00000
      3      -1.0398      1.00000
      4       0.3488      1.00000
      5       1.2230      1.00000
      6       2.2912     -0.02453
      7       3.8086     -0.00000
      8       4.5012     -0.00000
      9       4.7837     -0.00000
     10       6.9571     -0.00000
     11       7.4395      0.00000
     12       8.4968      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3462      1.00000
      2      -2.4000      1.00000
      3      -1.0398      1.00000
      4       0.3488      1.00000
      5       1.2230      1.00000
      6       2.2912     -0.02453
      7       3.8086     -0.00000
      8       4.5012     -0.00000
      9       4.7837     -0.00000
     10       6.9571     -0.00000
     11       7.4395      0.00000
     12       8.4968      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3462      1.00000
      2      -2.4000      1.00000
      3      -1.0398      1.00000
      4       0.3488      1.00000
      5       1.2230      1.00000
      6       2.2912     -0.02453
      7       3.8086     -0.00000
      8       4.5012     -0.00000
      9       4.7837     -0.00000
     10       6.9571     -0.00000
     11       7.4395      0.00000
     12       8.4968      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4171      1.00000
      2      -1.4153      1.00000
      3      -1.2337      1.00000
      4      -0.0118      1.00000
      5       0.8352      1.00000
      6       0.8356      1.00000
      7       3.6014     -0.00000
      8       3.6021     -0.00000
      9       3.9574     -0.00000
     10       7.2319     -0.00000
     11       7.2433     -0.00000
     12       7.2434     -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
  8.110  13.846   0.000  -0.002  -0.000   0.000  -0.004  -0.000
 13.846  23.633   0.000  -0.003  -0.000   0.000  -0.007  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.471   0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.471
  0.000   0.000   5.471   0.000   0.000  15.794   0.000   0.000
 -0.004  -0.007   0.000   5.474   0.000   0.000  15.803   0.000
 -0.000  -0.000   0.000   0.000   5.471   0.000   0.000  15.794
 pseudopotential strength for first ion, spin component:           2
  8.108  13.843   0.000  -0.001  -0.000  -0.000  -0.004  -0.000
 13.843  23.629   0.000  -0.002  -0.000  -0.000  -0.006  -0.000
  0.000   0.000   1.878   0.000   0.000   5.469   0.000   0.000
 -0.001  -0.002   0.000   1.879  -0.000   0.000   5.472   0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000   0.000   5.469
 -0.000  -0.000   5.469   0.000   0.000  15.789  -0.000   0.000
 -0.004  -0.006   0.000   5.472   0.000  -0.000  15.798   0.000
 -0.000  -0.000   0.000   0.000   5.469   0.000   0.000  15.789
 total augmentation occupancy for first ion, spin component:           1
117.942 -62.974  -0.000  -0.497   0.000   0.000   0.047  -0.000
-62.974  33.625   0.000   0.257  -0.000  -0.000  -0.024   0.000
 -0.000   0.000   2.081   0.000  -0.000  -0.322  -0.000   0.000
 -0.497   0.257   0.000   1.555  -0.000  -0.000  -0.239   0.000
  0.000  -0.000  -0.000  -0.000   2.081   0.000   0.000  -0.322
  0.000  -0.000  -0.322  -0.000   0.000   0.050   0.000  -0.000
  0.047  -0.024  -0.000  -0.239   0.000   0.000   0.037  -0.000
 -0.000   0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  2.387  -1.261   0.000  -0.173  -0.000  -0.000   0.025   0.000
 -1.261   0.667  -0.000   0.092   0.000   0.000  -0.013  -0.000
  0.000  -0.000   0.060   0.000   0.000  -0.009  -0.000  -0.000
 -0.173   0.092   0.000   0.015   0.000  -0.000  -0.002  -0.000
 -0.000   0.000   0.000   0.000   0.060  -0.000  -0.000  -0.009
 -0.000   0.000  -0.009  -0.000  -0.000   0.001   0.000   0.000
  0.025  -0.013  -0.000  -0.002  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.009   0.000   0.000   0.001


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     39.2423: real time     39.5140
    FORNL :  cpu time      0.2621: real time      0.2659
    FORCOR:  cpu time      1.7667: real time      1.7768
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.355E-05 -.235E-05 0.115E+03   -.732E-13 -.421E-13 -.115E+03   -.397E-05 0.275E-05 -.422E+00
   -.671E-06 0.447E-06 -.340E-01   0.105E-12 0.616E-13 0.299E-01   0.322E-06 -.201E-06 0.918E-02
   0.296E-05 0.241E-05 -.115E+03   -.369E-13 -.201E-13 0.115E+03   -.300E-05 -.257E-05 0.413E+00
 -----------------------------------------------------------------------------------------------
   0.575E-05 0.265E-06 -.195E-02   -.554E-14 -.486E-15 0.000E+00   -.665E-05 -.193E-07 -.731E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000000      0.007065
      2.85746      1.64976      2.44098         0.000000      0.000000      0.005441
      0.00000      0.00000      4.88410         0.000000     -0.000000     -0.012506
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000     -0.003189


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.01956430 eV

  energy  without entropy=       -8.02196804  energy(sigma->0) =       -8.02036555
 
 d Force =-0.1927465E-04[-0.452E-04, 0.663E-05]  d Energy = 0.5256195E-05-0.245E-04
 d Force = 0.6914146E+00[ 0.691E+00, 0.692E+00]  d Ewald  = 0.6914147E+00-0.618E-07


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


    POTLOK:  cpu time      1.7652: real time      1.7757


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.897E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.0928
 eigenvalue spectrum of G is  7.0928


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


    WAVPRE:  cpu time      0.0046: real time      0.0560
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0266: real time      0.0268
    POTLOK:  cpu time      1.7680: real time      1.7787
    EDDIAG:  cpu time     69.5141: real time     70.0701
    CHARGE:  cpu time      0.1026: real time      0.1036
 writing wavefunctions
     LOOP+:  cpu time    827.9807: real time    834.7589


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


    POTLOK:  cpu time      0.5564: real time      0.5611
    SETDIJ:  cpu time      1.2296: real time      1.2356
    TRIAL :  cpu time     69.5690: real time     70.1160
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1035: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time     71.4632: real time     72.0224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3693924E-03  (-0.1452820E-03)
 number of electron       9.0000000 magnetization       0.1775750
 augmentation part       -0.0042153 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.18781015
  -Hartree energ DENC   =      -302.95268323
  -exchange      EXHF   =        19.44852100
  -V(xc)+E(xc)   XCENC  =       -50.33078883
  PAW double counting   =     62873.84355338   -62813.26089035
  entropy T*S    EENTRO =         0.00246520
  eigenvalues    EBANDS =       -31.18305999
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01918498 eV

  energy without entropy =       -8.02165018  energy(sigma->0) =       -8.02000672
  exchange ACFDT corr.  =        -0.00101714  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5546: real time      0.5595
    SETDIJ:  cpu time      1.2206: real time      1.2272
    TRIAL :  cpu time     69.6654: real time     70.2116
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1032: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time     71.5459: real time     72.1048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1193036E-03  (-0.1235781E-03)
 number of electron       9.0000000 magnetization       0.1774369
 augmentation part       -0.0042085 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.18781015
  -Hartree energ DENC   =      -302.89818179
  -exchange      EXHF   =        19.44800011
  -V(xc)+E(xc)   XCENC  =       -50.33097362
  PAW double counting   =     62879.30885913   -62818.72621055
  entropy T*S    EENTRO =         0.00247300
  eigenvalues    EBANDS =       -31.23696912
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01930429 eV

  energy without entropy =       -8.02177729  energy(sigma->0) =       -8.02012862
  exchange ACFDT corr.  =        -0.00100737  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5546: real time      0.5599
    SETDIJ:  cpu time      1.2205: real time      1.2260
    TRIAL :  cpu time     69.6090: real time     70.1609
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1032: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time     71.4897: real time     72.0534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9683624E-04  (-0.7910368E-04)
 number of electron       9.0000000 magnetization       0.1773427
 augmentation part       -0.0042015 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.18781015
  -Hartree energ DENC   =      -302.84542365
  -exchange      EXHF   =        19.44745279
  -V(xc)+E(xc)   XCENC  =       -50.33116529
  PAW double counting   =     62889.38872836   -62828.80606586
  entropy T*S    EENTRO =         0.00247578
  eigenvalues    EBANDS =       -31.28910684
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01940112 eV

  energy without entropy =       -8.02187690  energy(sigma->0) =       -8.02022638
  exchange ACFDT corr.  =        -0.00099908  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5551: real time      0.5596
    SETDIJ:  cpu time      1.2242: real time      1.2298
    TRIAL :  cpu time     69.7298: real time     70.2800
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1032: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time     71.6145: real time     72.1758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6196675E-04  (-0.4497996E-04)
 number of electron       9.0000000 magnetization       0.1772895
 augmentation part       -0.0041954 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.18781015
  -Hartree energ DENC   =      -302.82353981
  -exchange      EXHF   =        19.44715925
  -V(xc)+E(xc)   XCENC  =       -50.33127628
  PAW double counting   =     62901.94907716   -62841.36641148
  entropy T*S    EENTRO =         0.00247440
  eigenvalues    EBANDS =       -31.31065408
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01946309 eV

  energy without entropy =       -8.02193749  energy(sigma->0) =       -8.02028789
  exchange ACFDT corr.  =        -0.00099735  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5547: real time      0.5598
    SETDIJ:  cpu time      1.2139: real time      1.2198
    TRIAL :  cpu time     69.6461: real time     70.1922
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1036: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time     71.5205: real time     72.0785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3424914E-04  (-0.2339083E-04)
 number of electron       9.0000000 magnetization       0.1772498
 augmentation part       -0.0041905 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.18781015
  -Hartree energ DENC   =      -302.82937693
  -exchange      EXHF   =        19.44713266
  -V(xc)+E(xc)   XCENC  =       -50.33130104
  PAW double counting   =     62915.35479930   -62854.77216481
  entropy T*S    EENTRO =         0.00247194
  eigenvalues    EBANDS =       -31.30476730
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01949734 eV

  energy without entropy =       -8.02196928  energy(sigma->0) =       -8.02032132
  exchange ACFDT corr.  =        -0.00100065  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5556: real time      0.5605
    SETDIJ:  cpu time      1.2085: real time      1.2139
    TRIAL :  cpu time     69.6310: real time     70.1721
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1028: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time     71.5002: real time     72.0525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1832988E-04  (-0.1366403E-04)
 number of electron       9.0000000 magnetization       0.1772027
 augmentation part       -0.0041865 magnetization       0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.18781015
  -Hartree energ DENC   =      -302.84487846
  -exchange      EXHF   =        19.44724616
  -V(xc)+E(xc)   XCENC  =       -50.33127631
  PAW double counting   =     62928.09326432   -62867.51064557
  entropy T*S    EENTRO =         0.00247060
  eigenvalues    EBANDS =       -31.28940412
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01951567 eV

  energy without entropy =       -8.02198627  energy(sigma->0) =       -8.02033920
  exchange ACFDT corr.  =        -0.00100487  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5556: real time      0.5603
    SETDIJ:  cpu time      1.2215: real time      1.2273
    TRIAL :  cpu time     69.6099: real time     70.1559
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1033: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time     71.4928: real time     72.0503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1091097E-04  (-0.7917797E-05)
 number of electron       9.0000000 magnetization       0.1771446
 augmentation part       -0.0041829 magnetization       0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.18781015
  -Hartree energ DENC   =      -302.85583770
  -exchange      EXHF   =        19.44736736
  -V(xc)+E(xc)   XCENC  =       -50.33124423
  PAW double counting   =     62939.48829039   -62878.90569220
  entropy T*S    EENTRO =         0.00247081
  eigenvalues    EBANDS =       -31.27858717
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01952658 eV

  energy without entropy =       -8.02199740  energy(sigma->0) =       -8.02035019
  exchange ACFDT corr.  =        -0.00100718  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5552: real time      0.5603
    SETDIJ:  cpu time      1.2092: real time      1.2145
    TRIAL :  cpu time     69.6709: real time     70.2146
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     69.5320: real time     70.0757
    CHARGE:  cpu time      0.1032: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time    141.0729: real time    142.1717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6470713E-05  (-0.4847638E-05)
 number of electron       9.0000000 magnetization       0.1770827
 augmentation part       -0.0041796 magnetization       0.0000043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.18781015
  -Hartree energ DENC   =      -302.85860073
  -exchange      EXHF   =        19.44744412
  -V(xc)+E(xc)   XCENC  =       -50.33122694
  PAW double counting   =     62949.53016453   -62888.94756780
  entropy T*S    EENTRO =         0.00247184
  eigenvalues    EBANDS =       -31.27591254
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01953305 eV

  energy without entropy =       -8.02200490  energy(sigma->0) =       -8.02035700
  exchange ACFDT corr.  =        -0.00100726  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0383


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1629       2 -71.2697       3 -71.1605
 
 
 
 E-fermi :   1.9810     XC(G=0):  -4.4377     alpha+bet : -7.1006

 Fermi energy:         1.9809739073

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5895      1.00000
      2      -9.6624      1.00000
      3      -6.7162      1.00000
      4      -2.4390      1.00000
      5       2.1242      0.03414
      6       4.7824     -0.00000
      7       5.1429     -0.00000
      8       8.9487      0.00000
      9       9.3981      0.00000
     10      15.1978      0.00000
     11      15.1994      0.00000
     12      15.3315      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2178      1.00000
      2      -9.2910      1.00000
      3      -6.3415      1.00000
      4      -2.0733      1.00000
      5       2.4411     -0.00268
      6       5.0865     -0.00000
      7       5.4450     -0.00000
      8       9.2056      0.00000
      9       9.6677      0.00000
     10      11.1732      0.00000
     11      12.5861      0.00000
     12      13.0281      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.2178      1.00000
      2      -9.2910      1.00000
      3      -6.3415      1.00000
      4      -2.0733      1.00000
      5       2.4411     -0.00268
      6       5.0865     -0.00000
      7       5.4450     -0.00000
      8       9.2056      0.00000
      9       9.6677      0.00000
     10      11.1732      0.00000
     11      12.5861      0.00000
     12      13.0281      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.2178      1.00000
      2      -9.2910      1.00000
      3      -6.3415      1.00000
      4      -2.0733      1.00000
      5       2.4411     -0.00268
      6       5.0865     -0.00000
      7       5.4450     -0.00000
      8       9.2056      0.00000
      9       9.6677      0.00000
     10      11.1732      0.00000
     11      12.5861      0.00000
     12      13.0281      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1014      1.00000
      2      -8.1750      1.00000
      3      -5.2143      1.00000
      4      -0.9705      1.00000
      5       3.3648     -0.00000
      6       5.8359     -0.00000
      7       6.2779     -0.00000
      8       6.7126     -0.00000
      9       8.0510      0.00000
     10       9.9398      0.00000
     11      10.6162      0.00000
     12      11.3169      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.1014      1.00000
      2      -8.1750      1.00000
      3      -5.2143      1.00000
      4      -0.9705      1.00000
      5       3.3648     -0.00000
      6       5.8359     -0.00000
      7       6.2779     -0.00000
      8       6.7126     -0.00000
      9       8.0510      0.00000
     10       9.9398      0.00000
     11      10.6162      0.00000
     12      11.3169      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.1014      1.00000
      2      -8.1750      1.00000
      3      -5.2143      1.00000
      4      -0.9705      1.00000
      5       3.3648     -0.00000
      6       5.8359     -0.00000
      7       6.2779     -0.00000
      8       6.7126     -0.00000
      9       8.0510      0.00000
     10       9.9398      0.00000
     11      10.6162      0.00000
     12      11.3169      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2349      1.00000
      2      -6.3096      1.00000
      3      -3.3377      1.00000
      4       0.7467      1.00000
      5       1.9832      0.49521
      6       3.7198     -0.00000
      7       5.0926     -0.00000
      8       6.3967     -0.00000
      9       7.6398      0.00000
     10       7.8835      0.00000
     11      10.0087      0.00000
     12      10.1657      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2349      1.00000
      2      -6.3096      1.00000
      3      -3.3377      1.00000
      4       0.7467      1.00000
      5       1.9832      0.49521
      6       3.7198     -0.00000
      7       5.0926     -0.00000
      8       6.3967     -0.00000
      9       7.6398      0.00000
     10       7.8835      0.00000
     11      10.0087      0.00000
     12      10.1657      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2349      1.00000
      2      -6.3096      1.00000
      3      -3.3377      1.00000
      4       0.7467      1.00000
      5       1.9832      0.49521
      6       3.7198     -0.00000
      7       5.0926     -0.00000
      8       6.3967     -0.00000
      9       7.6398      0.00000
     10       7.8835      0.00000
     11      10.0087      0.00000
     12      10.1657      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6101      1.00000
      2      -3.7086      1.00000
      3      -2.2848      1.00000
      4      -0.8402      1.00000
      5      -0.0091      1.00000
      6       2.6814     -0.00000
      7       3.5077     -0.00000
      8       6.3485     -0.00000
      9       7.4125     -0.00000
     10       9.5533      0.00000
     11       9.5883      0.00000
     12      11.0483      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.6101      1.00000
      2      -3.7086      1.00000
      3      -2.2848      1.00000
      4      -0.8402      1.00000
      5      -0.0091      1.00000
      6       2.6814     -0.00000
      7       3.5077     -0.00000
      8       6.3485     -0.00000
      9       7.4125     -0.00000
     10       9.5533      0.00000
     11       9.5883      0.00000
     12      10.9542      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.6101      1.00000
      2      -3.7086      1.00000
      3      -2.2848      1.00000
      4      -0.8402      1.00000
      5      -0.0091      1.00000
      6       2.6814     -0.00000
      7       3.5077     -0.00000
      8       6.3485     -0.00000
      9       7.4125     -0.00000
     10       9.5533      0.00000
     11       9.5883      0.00000
     12      10.9410      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4738      1.00000
      2      -8.5474      1.00000
      3      -5.5905      1.00000
      4      -1.3384      1.00000
      5       3.0668     -0.00000
      6       5.6776     -0.00000
      7       6.0416     -0.00000
      8       8.8308      0.00000
      9       9.0164      0.00000
     10       9.9099      0.00000
     11      10.1560      0.00000
     12      10.3325      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.4738      1.00000
      2      -8.5474      1.00000
      3      -5.5905      1.00000
      4      -1.3384      1.00000
      5       3.0668     -0.00000
      6       5.6776     -0.00000
      7       6.0416     -0.00000
      8       8.8308      0.00000
      9       9.0164      0.00000
     10       9.9099      0.00000
     11      10.1560      0.00000
     12      10.3325      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4738      1.00000
      2      -8.5474      1.00000
      3      -5.5905      1.00000
      4      -1.3384      1.00000
      5       3.0668     -0.00000
      6       5.6776     -0.00000
      7       6.0416     -0.00000
      8       8.8308      0.00000
      9       9.0164      0.00000
     10       9.9099      0.00000
     11      10.1560      0.00000
     12      10.3325      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.9817      1.00000
      2      -7.0563      1.00000
      3      -4.0863      1.00000
      4       0.1201      1.00000
      5       3.9585     -0.00000
      6       4.7173     -0.00000
      7       6.1101     -0.00000
      8       6.8378     -0.00000
      9       7.2317     -0.00000
     10       7.5310      0.00000
     11       8.6672      0.00000
     12       9.1916      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9817      1.00000
      2      -7.0563      1.00000
      3      -4.0863      1.00000
      4       0.1201      1.00000
      5       3.9585     -0.00000
      6       4.7173     -0.00000
      7       6.1101     -0.00000
      8       6.8378     -0.00000
      9       7.2317     -0.00000
     10       7.5310      0.00000
     11       8.6672      0.00000
     12       9.1916      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.9817      1.00000
      2      -7.0563      1.00000
      3      -4.0863      1.00000
      4       0.1201      1.00000
      5       3.9585     -0.00000
      6       4.7173     -0.00000
      7       6.1101     -0.00000
      8       6.8378     -0.00000
      9       7.2317     -0.00000
     10       7.5310      0.00000
     11       8.6672      0.00000
     12       9.1916      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.9817      1.00000
      2      -7.0563      1.00000
      3      -4.0863      1.00000
      4       0.1201      1.00000
      5       3.9585     -0.00000
      6       4.7173     -0.00000
      7       6.1101     -0.00000
      8       6.8378     -0.00000
      9       7.2317     -0.00000
     10       7.5310      0.00000
     11       8.6672      0.00000
     12       9.1916      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9817      1.00000
      2      -7.0563      1.00000
      3      -4.0863      1.00000
      4       0.1201      1.00000
      5       3.9585     -0.00000
      6       4.7173     -0.00000
      7       6.1101     -0.00000
      8       6.8378     -0.00000
      9       7.2317     -0.00000
     10       7.5310      0.00000
     11       8.6672      0.00000
     12       9.1916      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.9817      1.00000
      2      -7.0563      1.00000
      3      -4.0863      1.00000
      4       0.1201      1.00000
      5       3.9585     -0.00000
      6       4.7173     -0.00000
      7       6.1101     -0.00000
      8       6.8378     -0.00000
      9       7.2317     -0.00000
     10       7.5310      0.00000
     11       8.6672      0.00000
     12       9.1916      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.7327      1.00000
      2      -4.8158      1.00000
      3      -1.8826      1.00000
      4       0.0248      1.00000
      5       1.8718      0.89470
      6       2.5086     -0.00061
      7       4.7267     -0.00000
      8       6.0173     -0.00000
      9       6.6578     -0.00000
     10       8.1581      0.00000
     11       8.4326      0.00000
     12       8.9726      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.7327      1.00000
      2      -4.8158      1.00000
      3      -1.8826      1.00000
      4       0.0248      1.00000
      5       1.8718      0.89470
      6       2.5086     -0.00061
      7       4.7267     -0.00000
      8       6.0173     -0.00000
      9       6.6578     -0.00000
     10       8.1581      0.00000
     11       8.4326      0.00000
     12       8.9726      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7327      1.00000
      2      -4.8158      1.00000
      3      -1.8826      1.00000
      4       0.0248      1.00000
      5       1.8718      0.89470
      6       2.5086     -0.00061
      7       4.7267     -0.00000
      8       6.0173     -0.00000
      9       6.6578     -0.00000
     10       8.1581      0.00000
     11       8.4326      0.00000
     12       8.9726      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.7327      1.00000
      2      -4.8158      1.00000
      3      -1.8826      1.00000
      4       0.0248      1.00000
      5       1.8718      0.89470
      6       2.5086     -0.00061
      7       4.7267     -0.00000
      8       6.0173     -0.00000
      9       6.6578     -0.00000
     10       8.1581      0.00000
     11       8.4326      0.00000
     12       8.9726      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.7327      1.00000
      2      -4.8158      1.00000
      3      -1.8826      1.00000
      4       0.0248      1.00000
      5       1.8718      0.89470
      6       2.5086     -0.00061
      7       4.7267     -0.00000
      8       6.0173     -0.00000
      9       6.6578     -0.00000
     10       8.1581      0.00000
     11       8.4326      0.00000
     12       8.9726      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7327      1.00000
      2      -4.8158      1.00000
      3      -1.8826      1.00000
      4       0.0248      1.00000
      5       1.8718      0.89470
      6       2.5086     -0.00061
      7       4.7267     -0.00000
      8       6.0173     -0.00000
      9       6.6578     -0.00000
     10       8.1581      0.00000
     11       8.4326      0.00000
     12       8.9726      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.7313      1.00000
      2      -3.7303      1.00000
      3      -2.1467      1.00000
      4      -1.5048      1.00000
      5       1.0671      1.00000
      6       1.4647      1.00080
      7       5.0899     -0.00000
      8       5.1236     -0.00000
      9       6.1500     -0.00000
     10       7.7729      0.00000
     11       8.7305      0.00000
     12       9.2869      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7313      1.00000
      2      -3.7303      1.00000
      3      -2.1467      1.00000
      4      -1.5048      1.00000
      5       1.0671      1.00000
      6       1.4647      1.00080
      7       5.0899     -0.00000
      8       5.1236     -0.00000
      9       6.1500     -0.00000
     10       7.7729      0.00000
     11       8.7305      0.00000
     12       9.2869      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7313      1.00000
      2      -3.7303      1.00000
      3      -2.1467      1.00000
      4      -1.5048      1.00000
      5       1.0671      1.00000
      6       1.4647      1.00080
      7       5.0899     -0.00000
      8       5.1236     -0.00000
      9       6.1500     -0.00000
     10       7.7729      0.00000
     11       8.7305      0.00000
     12       9.2869      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.1051      1.00000
      2      -5.1877      1.00000
      3      -2.2236      1.00000
      4       1.7355      1.03546
      5       2.9628     -0.00000
      6       3.1237     -0.00000
      7       4.4311     -0.00000
      8       5.0300     -0.00000
      9       6.1911     -0.00000
     10       7.2634     -0.00000
     11       7.6865      0.00000
     12       8.7447      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.1051      1.00000
      2      -5.1877      1.00000
      3      -2.2236      1.00000
      4       1.7355      1.03546
      5       2.9628     -0.00000
      6       3.1237     -0.00000
      7       4.4311     -0.00000
      8       5.0300     -0.00000
      9       6.1911     -0.00000
     10       7.2634     -0.00000
     11       7.6865      0.00000
     12       8.7447      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.1051      1.00000
      2      -5.1877      1.00000
      3      -2.2236      1.00000
      4       1.7355      1.03546
      5       2.9628     -0.00000
      6       3.1237     -0.00000
      7       4.4311     -0.00000
      8       5.0300     -0.00000
      9       6.1911     -0.00000
     10       7.2634     -0.00000
     11       7.6865      0.00000
     12       8.7447      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.4636      1.00000
      2      -2.5920      1.00000
      3      -1.1509      1.00000
      4       0.2299      1.00000
      5       1.0263      1.00000
      6       2.1764     -0.02200
      7       3.6815     -0.00000
      8       4.3223     -0.00000
      9       4.6954     -0.00000
     10       6.8686     -0.00000
     11       7.3496     -0.00000
     12       8.4286      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.4636      1.00000
      2      -2.5920      1.00000
      3      -1.1509      1.00000
      4       0.2299      1.00000
      5       1.0263      1.00000
      6       2.1764     -0.02200
      7       3.6815     -0.00000
      8       4.3223     -0.00000
      9       4.6954     -0.00000
     10       6.8686     -0.00000
     11       7.3496     -0.00000
     12       8.4286      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.4636      1.00000
      2      -2.5920      1.00000
      3      -1.1509      1.00000
      4       0.2299      1.00000
      5       1.0263      1.00000
      6       2.1764     -0.02200
      7       3.6815     -0.00000
      8       4.3223     -0.00000
      9       4.6954     -0.00000
     10       6.8686     -0.00000
     11       7.3496     -0.00000
     12       8.4286      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.4636      1.00000
      2      -2.5920      1.00000
      3      -1.1509      1.00000
      4       0.2299      1.00000
      5       1.0263      1.00000
      6       2.1764     -0.02200
      7       3.6815     -0.00000
      8       4.3223     -0.00000
      9       4.6954     -0.00000
     10       6.8686     -0.00000
     11       7.3496     -0.00000
     12       8.4286      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.4636      1.00000
      2      -2.5920      1.00000
      3      -1.1509      1.00000
      4       0.2299      1.00000
      5       1.0263      1.00000
      6       2.1764     -0.02200
      7       3.6815     -0.00000
      8       4.3223     -0.00000
      9       4.6954     -0.00000
     10       6.8686     -0.00000
     11       7.3496     -0.00000
     12       8.4286      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.4636      1.00000
      2      -2.5920      1.00000
      3      -1.1509      1.00000
      4       0.2299      1.00000
      5       1.0263      1.00000
      6       2.1764     -0.02200
      7       3.6815     -0.00000
      8       4.3223     -0.00000
      9       4.6954     -0.00000
     10       6.8686     -0.00000
     11       7.3496     -0.00000
     12       8.4286      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4822      1.00000
      2      -1.4812      1.00000
      3      -1.4291      1.00000
      4      -0.2234      1.00000
      5       0.6588      1.00000
      6       0.6601      1.00000
      7       3.4639     -0.00000
      8       3.4652     -0.00000
      9       3.9144     -0.00000
     10       7.1175     -0.00000
     11       7.1488     -0.00000
     12       7.1498     -0.00000
 Fermi energy:         1.9809739073

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4873      1.00000
      2      -9.5162      1.00000
      3      -6.6346      1.00000
      4      -2.3264      1.00000
      5       2.1885     -0.02871
      6       4.8085     -0.00000
      7       5.1675     -0.00000
      8       8.9917      0.00000
      9       9.4275      0.00000
     10      15.2829      0.00000
     11      15.2854      0.00000
     12      15.3886      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1142      1.00000
      2      -9.1425      1.00000
      3      -6.2588      1.00000
      4      -1.9583      1.00000
      5       2.5063     -0.00064
      6       5.1129     -0.00000
      7       5.4700     -0.00000
      8       9.2497      0.00000
      9       9.7004      0.00000
     10      11.2649      0.00000
     11      12.7113      0.00000
     12      13.1098      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.1142      1.00000
      2      -9.1425      1.00000
      3      -6.2588      1.00000
      4      -1.9583      1.00000
      5       2.5063     -0.00064
      6       5.1129     -0.00000
      7       5.4700     -0.00000
      8       9.2497      0.00000
      9       9.7004      0.00000
     10      11.2649      0.00000
     11      12.7113      0.00000
     12      13.1098      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.1142      1.00000
      2      -9.1425      1.00000
      3      -6.2588      1.00000
      4      -1.9583      1.00000
      5       2.5063     -0.00064
      6       5.1129     -0.00000
      7       5.4700     -0.00000
      8       9.2497      0.00000
      9       9.7004      0.00000
     10      11.2649      0.00000
     11      12.7113      0.00000
     12      13.1098      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9934      1.00000
      2      -8.0184      1.00000
      3      -5.1285      1.00000
      4      -0.8495      1.00000
      5       3.4379     -0.00000
      6       5.8856     -0.00000
      7       6.3211     -0.00000
      8       6.7997     -0.00000
      9       8.2229      0.00000
     10       9.9994      0.00000
     11      10.6524      0.00000
     12      11.4032      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9934      1.00000
      2      -8.0184      1.00000
      3      -5.1285      1.00000
      4      -0.8495      1.00000
      5       3.4379     -0.00000
      6       5.8856     -0.00000
      7       6.3211     -0.00000
      8       6.7997     -0.00000
      9       8.2229      0.00000
     10       9.9994      0.00000
     11      10.6524      0.00000
     12      11.4032      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9934      1.00000
      2      -8.0184      1.00000
      3      -5.1285      1.00000
      4      -0.8495      1.00000
      5       3.4379     -0.00000
      6       5.8856     -0.00000
      7       6.3211     -0.00000
      8       6.7997     -0.00000
      9       8.2229      0.00000
     10       9.9994      0.00000
     11      10.6524      0.00000
     12      11.4032      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1181      1.00000
      2      -6.1358      1.00000
      3      -3.2493      1.00000
      4       0.8635      1.00000
      5       2.1761     -0.02228
      6       3.9346     -0.00000
      7       5.1524     -0.00000
      8       6.4924     -0.00000
      9       7.6703      0.00000
     10       7.9074      0.00000
     11      10.1034      0.00000
     12      10.2516      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1181      1.00000
      2      -6.1358      1.00000
      3      -3.2493      1.00000
      4       0.8635      1.00000
      5       2.1761     -0.02228
      6       3.9347     -0.00000
      7       5.1524     -0.00000
      8       6.4924     -0.00000
      9       7.6703      0.00000
     10       7.9074      0.00000
     11      10.1034      0.00000
     12      10.2516      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1181      1.00000
      2      -6.1358      1.00000
      3      -3.2493      1.00000
      4       0.8635      1.00000
      5       2.1761     -0.02228
      6       3.9346     -0.00000
      7       5.1524     -0.00000
      8       6.4924     -0.00000
      9       7.6703      0.00000
     10       7.9074      0.00000
     11      10.1034      0.00000
     12      10.2516      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4783      1.00000
      2      -3.5044      1.00000
      3      -2.1456      1.00000
      4      -0.7001      1.00000
      5       0.2161      1.00000
      6       2.7822     -0.00000
      7       3.6252     -0.00000
      8       6.4547     -0.00000
      9       7.4756      0.00000
     10       9.6063      0.00000
     11       9.6722      0.00000
     12      11.0427      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4783      1.00000
      2      -3.5044      1.00000
      3      -2.1456      1.00000
      4      -0.7001      1.00000
      5       0.2161      1.00000
      6       2.7822     -0.00000
      7       3.6252     -0.00000
      8       6.4547     -0.00000
      9       7.4756      0.00000
     10       9.6063      0.00000
     11       9.6722      0.00000
     12      11.0483      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4783      1.00000
      2      -3.5044      1.00000
      3      -2.1456      1.00000
      4      -0.7001      1.00000
      5       0.2161      1.00000
      6       2.7822     -0.00000
      7       3.6252     -0.00000
      8       6.4547     -0.00000
      9       7.4756      0.00000
     10       9.6063      0.00000
     11       9.6722      0.00000
     12      11.0144      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3673      1.00000
      2      -8.3937      1.00000
      3      -5.5057      1.00000
      4      -1.2191      1.00000
      5       3.1353     -0.00000
      6       5.7050     -0.00000
      7       6.0687     -0.00000
      8       8.9063      0.00000
      9       9.1489      0.00000
     10       9.9675      0.00000
     11      10.2020      0.00000
     12      10.4811      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3673      1.00000
      2      -8.3937      1.00000
      3      -5.5057      1.00000
      4      -1.2191      1.00000
      5       3.1353     -0.00000
      6       5.7050     -0.00000
      7       6.0687     -0.00000
      8       8.9063      0.00000
      9       9.1489      0.00000
     10       9.9675      0.00000
     11      10.2020      0.00000
     12      10.4811      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3673      1.00000
      2      -8.3937      1.00000
      3      -5.5057      1.00000
      4      -1.2191      1.00000
      5       3.1353     -0.00000
      6       5.7050     -0.00000
      7       6.0687     -0.00000
      8       8.9063      0.00000
      9       9.1489      0.00000
     10       9.9675      0.00000
     11      10.2020      0.00000
     12      10.4811      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8694      1.00000
      2      -6.8913      1.00000
      3      -3.9986      1.00000
      4       0.2438      1.00000
      5       4.0935     -0.00000
      6       4.7994     -0.00000
      7       6.2937     -0.00000
      8       6.8938     -0.00000
      9       7.2709     -0.00000
     10       7.6020      0.00000
     11       8.7737      0.00000
     12       9.3154      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8694      1.00000
      2      -6.8913      1.00000
      3      -3.9986      1.00000
      4       0.2438      1.00000
      5       4.0935     -0.00000
      6       4.7994     -0.00000
      7       6.2937     -0.00000
      8       6.8938     -0.00000
      9       7.2709     -0.00000
     10       7.6020      0.00000
     11       8.7737      0.00000
     12       9.3154      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8694      1.00000
      2      -6.8913      1.00000
      3      -3.9986      1.00000
      4       0.2438      1.00000
      5       4.0935     -0.00000
      6       4.7994     -0.00000
      7       6.2937     -0.00000
      8       6.8938     -0.00000
      9       7.2709     -0.00000
     10       7.6020      0.00000
     11       8.7737      0.00000
     12       9.3154      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8694      1.00000
      2      -6.8913      1.00000
      3      -3.9986      1.00000
      4       0.2438      1.00000
      5       4.0935     -0.00000
      6       4.7994     -0.00000
      7       6.2937     -0.00000
      8       6.8938     -0.00000
      9       7.2709     -0.00000
     10       7.6020      0.00000
     11       8.7737      0.00000
     12       9.3154      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8694      1.00000
      2      -6.8913      1.00000
      3      -3.9986      1.00000
      4       0.2438      1.00000
      5       4.0935     -0.00000
      6       4.7994     -0.00000
      7       6.2937     -0.00000
      8       6.8938     -0.00000
      9       7.2709     -0.00000
     10       7.6020      0.00000
     11       8.7737      0.00000
     12       9.3154      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8694      1.00000
      2      -6.8913      1.00000
      3      -3.9986      1.00000
      4       0.2438      1.00000
      5       4.0935     -0.00000
      6       4.7994     -0.00000
      7       6.2937     -0.00000
      8       6.8938     -0.00000
      9       7.2709     -0.00000
     10       7.6020      0.00000
     11       8.7737      0.00000
     12       9.3154      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6105      1.00000
      2      -4.6296      1.00000
      3      -1.7981      1.00000
      4       0.1778      1.00000
      5       2.1488      0.00037
      6       2.5988     -0.00006
      7       4.8226     -0.00000
      8       6.1107     -0.00000
      9       6.7422     -0.00000
     10       8.2871      0.00000
     11       8.5213      0.00000
     12       8.9985      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6105      1.00000
      2      -4.6296      1.00000
      3      -1.7981      1.00000
      4       0.1778      1.00000
      5       2.1488      0.00037
      6       2.5988     -0.00006
      7       4.8226     -0.00000
      8       6.1107     -0.00000
      9       6.7422     -0.00000
     10       8.2871      0.00000
     11       8.5213      0.00000
     12       8.9985      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6105      1.00000
      2      -4.6296      1.00000
      3      -1.7981      1.00000
      4       0.1778      1.00000
      5       2.1488      0.00037
      6       2.5988     -0.00006
      7       4.8226     -0.00000
      8       6.1107     -0.00000
      9       6.7422     -0.00000
     10       8.2871      0.00000
     11       8.5213      0.00000
     12       8.9985      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6105      1.00000
      2      -4.6296      1.00000
      3      -1.7981      1.00000
      4       0.1778      1.00000
      5       2.1488      0.00037
      6       2.5988     -0.00006
      7       4.8226     -0.00000
      8       6.1107     -0.00000
      9       6.7422     -0.00000
     10       8.2871      0.00000
     11       8.5213      0.00000
     12       8.9985      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6105      1.00000
      2      -4.6296      1.00000
      3      -1.7981      1.00000
      4       0.1778      1.00000
      5       2.1488      0.00037
      6       2.5988     -0.00006
      7       4.8226     -0.00000
      8       6.1107     -0.00000
      9       6.7422     -0.00000
     10       8.2871      0.00000
     11       8.5213      0.00000
     12       8.9985      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6105      1.00000
      2      -4.6296      1.00000
      3      -1.7981      1.00000
      4       0.1778      1.00000
      5       2.1488      0.00037
      6       2.5988     -0.00006
      7       4.8226     -0.00000
      8       6.1107     -0.00000
      9       6.7422     -0.00000
     10       8.2871      0.00000
     11       8.5213      0.00000
     12       8.9985      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6398      1.00000
      2      -3.5532      1.00000
      3      -1.9225      1.00000
      4      -1.2989      1.00000
      5       1.2293      1.00000
      6       1.5178      1.00254
      7       5.1836     -0.00000
      8       5.2549     -0.00000
      9       6.2681     -0.00000
     10       7.8990      0.00000
     11       8.7940      0.00000
     12       9.3291      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6398      1.00000
      2      -3.5532      1.00000
      3      -1.9225      1.00000
      4      -1.2989      1.00000
      5       1.2293      1.00000
      6       1.5178      1.00254
      7       5.1836     -0.00000
      8       5.2549     -0.00000
      9       6.2681     -0.00000
     10       7.8990      0.00000
     11       8.7940      0.00000
     12       9.3292      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6398      1.00000
      2      -3.5532      1.00000
      3      -1.9225      1.00000
      4      -1.2989      1.00000
      5       1.2293      1.00000
      6       1.5178      1.00254
      7       5.1836     -0.00000
      8       5.2549     -0.00000
      9       6.2681     -0.00000
     10       7.8990      0.00000
     11       8.7940      0.00000
     12       9.3291      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9874      1.00000
      2      -5.0101      1.00000
      3      -2.1366      1.00000
      4       1.8396      0.96174
      5       3.1515     -0.00000
      6       3.2449     -0.00000
      7       4.6155     -0.00000
      8       5.1997     -0.00000
      9       6.2456     -0.00000
     10       7.3660     -0.00000
     11       7.7544      0.00000
     12       8.7806      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9874      1.00000
      2      -5.0101      1.00000
      3      -2.1366      1.00000
      4       1.8396      0.96174
      5       3.1515     -0.00000
      6       3.2449     -0.00000
      7       4.6155     -0.00000
      8       5.1997     -0.00000
      9       6.2456     -0.00000
     10       7.3660     -0.00000
     11       7.7544      0.00000
     12       8.7806      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9874      1.00000
      2      -5.0101      1.00000
      3      -2.1366      1.00000
      4       1.8396      0.96174
      5       3.1515     -0.00000
      6       3.2449     -0.00000
      7       4.6155     -0.00000
      8       5.1997     -0.00000
      9       6.2456     -0.00000
     10       7.3660     -0.00000
     11       7.7544      0.00000
     12       8.7806      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3416      1.00000
      2      -2.3980      1.00000
      3      -1.0355      1.00000
      4       0.3475      1.00000
      5       1.2238      1.00000
      6       2.2947     -0.02458
      7       3.8071     -0.00000
      8       4.5012     -0.00000
      9       4.7825     -0.00000
     10       6.9541     -0.00000
     11       7.4370     -0.00000
     12       8.4930      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3416      1.00000
      2      -2.3980      1.00000
      3      -1.0355      1.00000
      4       0.3475      1.00000
      5       1.2238      1.00000
      6       2.2947     -0.02458
      7       3.8071     -0.00000
      8       4.5012     -0.00000
      9       4.7825     -0.00000
     10       6.9541     -0.00000
     11       7.4370     -0.00000
     12       8.4930      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3416      1.00000
      2      -2.3980      1.00000
      3      -1.0355      1.00000
      4       0.3475      1.00000
      5       1.2238      1.00000
      6       2.2947     -0.02458
      7       3.8071     -0.00000
      8       4.5012     -0.00000
      9       4.7825     -0.00000
     10       6.9541     -0.00000
     11       7.4370     -0.00000
     12       8.4930      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3416      1.00000
      2      -2.3980      1.00000
      3      -1.0355      1.00000
      4       0.3475      1.00000
      5       1.2238      1.00000
      6       2.2947     -0.02458
      7       3.8071     -0.00000
      8       4.5012     -0.00000
      9       4.7825     -0.00000
     10       6.9541     -0.00000
     11       7.4370     -0.00000
     12       8.4930      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3416      1.00000
      2      -2.3980      1.00000
      3      -1.0355      1.00000
      4       0.3475      1.00000
      5       1.2238      1.00000
      6       2.2947     -0.02458
      7       3.8071     -0.00000
      8       4.5012     -0.00000
      9       4.7825     -0.00000
     10       6.9541     -0.00000
     11       7.4370     -0.00000
     12       8.4930      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3416      1.00000
      2      -2.3980      1.00000
      3      -1.0355      1.00000
      4       0.3475      1.00000
      5       1.2238      1.00000
      6       2.2947     -0.02458
      7       3.8071     -0.00000
      8       4.5012     -0.00000
      9       4.7825     -0.00000
     10       6.9541     -0.00000
     11       7.4370     -0.00000
     12       8.4930      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4123      1.00000
      2      -1.4111      1.00000
      3      -1.2289      1.00000
      4      -0.0087      1.00000
      5       0.8360      1.00000
      6       0.8372      1.00000
      7       3.5981     -0.00000
      8       3.5995     -0.00000
      9       3.9537     -0.00000
     10       7.2298     -0.00000
     11       7.2417     -0.00000
     12       7.2426     -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
  8.110  13.846   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.846  23.633   0.000  -0.003  -0.000   0.000  -0.008  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.471
  0.000   0.000   5.471  -0.000   0.000  15.794  -0.000   0.000
 -0.005  -0.008  -0.000   5.474  -0.000  -0.000  15.803  -0.000
 -0.000  -0.000   0.000  -0.000   5.471   0.000  -0.000  15.794
 pseudopotential strength for first ion, spin component:           2
  8.108  13.843  -0.000  -0.001  -0.000   0.000  -0.004  -0.000
 13.843  23.628  -0.000  -0.002  -0.000   0.000  -0.006  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.469   0.000   0.000
 -0.001  -0.002   0.000   1.879   0.000   0.000   5.472   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.469
  0.000   0.000   5.469   0.000   0.000  15.789   0.000   0.000
 -0.004  -0.006   0.000   5.472   0.000   0.000  15.798   0.000
 -0.000  -0.000   0.000   0.000   5.469   0.000   0.000  15.789
 total augmentation occupancy for first ion, spin component:           1
117.971 -62.989  -0.000  -0.502   0.000  -0.000   0.048   0.000
-62.989  33.633   0.000   0.259  -0.000   0.000  -0.024  -0.000
 -0.000   0.000   2.080   0.000  -0.000  -0.322  -0.000   0.000
 -0.502   0.259   0.000   1.550  -0.000  -0.000  -0.238   0.000
  0.000  -0.000  -0.000  -0.000   2.080   0.000   0.000  -0.322
 -0.000   0.000  -0.322  -0.000   0.000   0.050   0.000  -0.000
  0.048  -0.024  -0.000  -0.238   0.000   0.000   0.037  -0.000
  0.000  -0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  2.378  -1.257   0.000  -0.173  -0.000  -0.000   0.025   0.000
 -1.257   0.664  -0.000   0.092   0.000   0.000  -0.013  -0.000
  0.000  -0.000   0.060   0.000   0.000  -0.009  -0.000  -0.000
 -0.173   0.092   0.000   0.015   0.000  -0.000  -0.002  -0.000
 -0.000   0.000   0.000   0.000   0.060  -0.000  -0.000  -0.009
 -0.000   0.000  -0.009  -0.000  -0.000   0.001   0.000   0.000
  0.025  -0.013  -0.000  -0.002  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.009   0.000   0.000   0.001


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     39.3522: real time     39.6220
    FORNL :  cpu time      0.2608: real time      0.2648
    FORCOR:  cpu time      1.7567: real time      1.7668
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.382E-05 -.254E-05 0.115E+03   -.751E-13 -.434E-13 -.114E+03   -.415E-05 0.275E-05 -.408E+00
   -.102E-06 -.388E-06 0.220E-01   0.107E-12 0.634E-13 -.199E-01   -.795E-07 0.530E-06 -.644E-02
   -.379E-05 0.641E-05 -.115E+03   -.374E-13 -.205E-13 0.115E+03   0.396E-05 -.662E-05 0.409E+00
 -----------------------------------------------------------------------------------------------
   -.506E-06 0.339E-05 0.314E-02   -.554E-14 -.486E-15 -.142E-13   -.267E-06 -.334E-05 -.485E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000000      0.017658
      2.85746      1.64976      2.44442         0.000000      0.000000     -0.003848
      0.00000      0.00000      4.88743         0.000000      0.000000     -0.013810
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.002499


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.01953305 eV

  energy  without entropy=       -8.02200490  energy(sigma->0) =       -8.02035700
 
 d Force =-0.4111820E-04[-0.593E-04,-0.229E-04]  d Energy =-0.3125193E-04-0.987E-05
 d Force = 0.3818316E+00[ 0.382E+00, 0.382E+00]  d Ewald  = 0.3818316E+00-0.146E-07


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


    POTLOK:  cpu time      1.7653: real time      1.7757


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.992E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   8.5663
 eigenvalue spectrum of G is  8.5663


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


    WAVPRE:  cpu time      0.0047: real time      0.0492
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0265: real time      0.0267
    POTLOK:  cpu time      1.7607: real time      1.7713
    EDDIAG:  cpu time     69.5869: real time     70.1322
    CHARGE:  cpu time      0.1033: real time      0.1043
 writing wavefunctions
     LOOP+:  cpu time    756.6742: real time    762.7804


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


    POTLOK:  cpu time      0.5560: real time      0.5607
    SETDIJ:  cpu time      1.2206: real time      1.2261
    TRIAL :  cpu time     69.6377: real time     70.1793
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1034: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time     71.5225: real time     72.0759

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1216335E-03  (-0.7475377E-04)
 number of electron       9.0000000 magnetization       0.1773163
 augmentation part       -0.0041579 magnetization       0.0000076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.49296098
  -Hartree energ DENC   =      -303.05006546
  -exchange      EXHF   =        19.44921309
  -V(xc)+E(xc)   XCENC  =       -50.33057837
  PAW double counting   =     62961.93594194   -62901.35346398
  entropy T*S    EENTRO =         0.00243278
  eigenvalues    EBANDS =       -31.39175075
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01940495 eV

  energy without entropy =       -8.02183772  energy(sigma->0) =       -8.02021587
  exchange ACFDT corr.  =        -0.00104667  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5555: real time      0.5605
    SETDIJ:  cpu time      1.2108: real time      1.2162
    TRIAL :  cpu time     69.7263: real time     70.2681
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1034: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time     71.5983: real time     72.1515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6330994E-04  (-0.6369042E-04)
 number of electron       9.0000000 magnetization       0.1774005
 augmentation part       -0.0041530 magnetization       0.0000070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.49296098
  -Hartree energ DENC   =      -303.10020266
  -exchange      EXHF   =        19.44965630
  -V(xc)+E(xc)   XCENC  =       -50.33040999
  PAW double counting   =     62966.28894705   -62905.70646896
  entropy T*S    EENTRO =         0.00242487
  eigenvalues    EBANDS =       -31.34227997
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01946826 eV

  energy without entropy =       -8.02189312  energy(sigma->0) =       -8.02027655
  exchange ACFDT corr.  =        -0.00105698  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5553: real time      0.5603
    SETDIJ:  cpu time      1.2106: real time      1.2161
    TRIAL :  cpu time     69.6993: real time     70.2379
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1032: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time     71.5707: real time     72.1207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5002446E-04  (-0.3437878E-04)
 number of electron       9.0000000 magnetization       0.1774382
 augmentation part       -0.0041492 magnetization       0.0000065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.49296098
  -Hartree energ DENC   =      -303.14809468
  -exchange      EXHF   =        19.45011669
  -V(xc)+E(xc)   XCENC  =       -50.33023001
  PAW double counting   =     62972.27777128   -62911.69531020
  entropy T*S    EENTRO =         0.00242213
  eigenvalues    EBANDS =       -31.29505344
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01951828 eV

  energy without entropy =       -8.02194041  energy(sigma->0) =       -8.02032566
  exchange ACFDT corr.  =        -0.00106599  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5561: real time      0.5608
    SETDIJ:  cpu time      1.2061: real time      1.2117
    TRIAL :  cpu time     69.7505: real time     70.2891
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1023: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time     71.6172: real time     72.1677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2682612E-04  (-0.1786864E-04)
 number of electron       9.0000000 magnetization       0.1774345
 augmentation part       -0.0041468 magnetization       0.0000061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.49296098
  -Hartree energ DENC   =      -303.16934905
  -exchange      EXHF   =        19.45038153
  -V(xc)+E(xc)   XCENC  =       -50.33012747
  PAW double counting   =     62977.27751456   -62916.69506391
  entropy T*S    EENTRO =         0.00242386
  eigenvalues    EBANDS =       -31.27418010
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01954511 eV

  energy without entropy =       -8.02196897  energy(sigma->0) =       -8.02035306
  exchange ACFDT corr.  =        -0.00106823  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5556: real time      0.5602
    SETDIJ:  cpu time      1.2115: real time      1.2170
    TRIAL :  cpu time     69.7523: real time     70.2933
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1031: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time     71.6249: real time     72.1770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1404211E-04  (-0.9019129E-05)
 number of electron       9.0000000 magnetization       0.1774157
 augmentation part       -0.0041452 magnetization       0.0000058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.49296098
  -Hartree energ DENC   =      -303.16640075
  -exchange      EXHF   =        19.45043851
  -V(xc)+E(xc)   XCENC  =       -50.33010656
  PAW double counting   =     62980.64749058   -62920.06501438
  entropy T*S    EENTRO =         0.00242706
  eigenvalues    EBANDS =       -31.27724761
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01955915 eV

  energy without entropy =       -8.02198621  energy(sigma->0) =       -8.02036817
  exchange ACFDT corr.  =        -0.00106492  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5541: real time      0.5593
    SETDIJ:  cpu time      1.2097: real time      1.2150
    TRIAL :  cpu time     69.7297: real time     70.2707
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     69.6872: real time     70.2375
    CHARGE:  cpu time      0.1031: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time    141.2861: real time    142.3895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6910246E-05  (-0.4195185E-05)
 number of electron       9.0000000 magnetization       0.1774041
 augmentation part       -0.0041439 magnetization       0.0000056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.49296098
  -Hartree energ DENC   =      -303.15360426
  -exchange      EXHF   =        19.45031569
  -V(xc)+E(xc)   XCENC  =       -50.33012905
  PAW double counting   =     62982.94234626   -62922.35985898
  entropy T*S    EENTRO =         0.00242931
  eigenvalues    EBANDS =       -31.28998765
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01956606 eV

  energy without entropy =       -8.02199537  energy(sigma->0) =       -8.02037583
  exchange ACFDT corr.  =        -0.00106007  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8777


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1623       2 -71.2705       3 -71.1607
 
 
 
 E-fermi :   1.9776     XC(G=0):  -4.4358     alpha+bet : -7.1006

 Fermi energy:         1.9775897520

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5939      1.00000
      2      -9.6642      1.00000
      3      -6.7141      1.00000
      4      -2.4387      1.00000
      5       2.1282      0.02399
      6       4.7843     -0.00000
      7       5.1478     -0.00000
      8       8.9522      0.00000
      9       9.4012      0.00000
     10      15.1936      0.00000
     11      15.1950      0.00000
     12      15.3272      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2223      1.00000
      2      -9.2929      1.00000
      3      -6.3394      1.00000
      4      -2.0730      1.00000
      5       2.4449     -0.00236
      6       5.0884     -0.00000
      7       5.4499     -0.00000
      8       9.2087      0.00000
      9       9.6707      0.00000
     10      11.1695      0.00000
     11      12.5845      0.00000
     12      13.0238      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.2223      1.00000
      2      -9.2929      1.00000
      3      -6.3394      1.00000
      4      -2.0730      1.00000
      5       2.4449     -0.00236
      6       5.0884     -0.00000
      7       5.4499     -0.00000
      8       9.2087      0.00000
      9       9.6707      0.00000
     10      11.1695      0.00000
     11      12.5845      0.00000
     12      13.0238      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.2223      1.00000
      2      -9.2929      1.00000
      3      -6.3394      1.00000
      4      -2.0730      1.00000
      5       2.4449     -0.00236
      6       5.0884     -0.00000
      7       5.4499     -0.00000
      8       9.2087      0.00000
      9       9.6707      0.00000
     10      11.1695      0.00000
     11      12.5845      0.00000
     12      13.0238      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1059      1.00000
      2      -8.1770      1.00000
      3      -5.2122      1.00000
      4      -0.9703      1.00000
      5       3.3682     -0.00000
      6       5.8362     -0.00000
      7       6.2811     -0.00000
      8       6.7115     -0.00000
      9       8.0494      0.00000
     10       9.9426      0.00000
     11      10.6168      0.00000
     12      11.3126      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.1059      1.00000
      2      -8.1770      1.00000
      3      -5.2122      1.00000
      4      -0.9703      1.00000
      5       3.3682     -0.00000
      6       5.8362     -0.00000
      7       6.2811     -0.00000
      8       6.7115     -0.00000
      9       8.0494      0.00000
     10       9.9426      0.00000
     11      10.6168      0.00000
     12      11.3126      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.1059      1.00000
      2      -8.1770      1.00000
      3      -5.2122      1.00000
      4      -0.9703      1.00000
      5       3.3682     -0.00000
      6       5.8362     -0.00000
      7       6.2811     -0.00000
      8       6.7115     -0.00000
      9       8.0494      0.00000
     10       9.9426      0.00000
     11      10.6168      0.00000
     12      11.3126      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2394      1.00000
      2      -6.3115      1.00000
      3      -3.3357      1.00000
      4       0.7464      1.00000
      5       1.9791      0.50026
      6       3.7179     -0.00000
      7       5.0960     -0.00000
      8       6.3988     -0.00000
      9       7.6414      0.00000
     10       7.8882      0.00000
     11      10.0087      0.00000
     12      10.1614      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2394      1.00000
      2      -6.3115      1.00000
      3      -3.3357      1.00000
      4       0.7464      1.00000
      5       1.9791      0.50025
      6       3.7179     -0.00000
      7       5.0960     -0.00000
      8       6.3988     -0.00000
      9       7.6414      0.00000
     10       7.8882      0.00000
     11      10.0087      0.00000
     12      10.1614      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2394      1.00000
      2      -6.3115      1.00000
      3      -3.3357      1.00000
      4       0.7464      1.00000
      5       1.9791      0.50026
      6       3.7179     -0.00000
      7       5.0960     -0.00000
      8       6.3988     -0.00000
      9       7.6414      0.00000
     10       7.8882      0.00000
     11      10.0087      0.00000
     12      10.1614      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6148      1.00000
      2      -3.7107      1.00000
      3      -2.2895      1.00000
      4      -0.8396      1.00000
      5      -0.0096      1.00000
      6       2.6832     -0.00000
      7       3.5083     -0.00000
      8       6.3495     -0.00000
      9       7.4151     -0.00000
     10       9.5541      0.00000
     11       9.5839      0.00000
     12      11.0175      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.6148      1.00000
      2      -3.7107      1.00000
      3      -2.2895      1.00000
      4      -0.8396      1.00000
      5      -0.0096      1.00000
      6       2.6832     -0.00000
      7       3.5083     -0.00000
      8       6.3495     -0.00000
      9       7.4151     -0.00000
     10       9.5541      0.00000
     11       9.5839      0.00000
     12      10.8779      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.6148      1.00000
      2      -3.7107      1.00000
      3      -2.2895      1.00000
      4      -0.8396      1.00000
      5      -0.0096      1.00000
      6       2.6832     -0.00000
      7       3.5083     -0.00000
      8       6.3495     -0.00000
      9       7.4151     -0.00000
     10       9.5541      0.00000
     11       9.5839      0.00000
     12      10.8591      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4782      1.00000
      2      -8.5493      1.00000
      3      -5.5884      1.00000
      4      -1.3381      1.00000
      5       3.0704     -0.00000
      6       5.6793     -0.00000
      7       6.0464     -0.00000
      8       8.8270      0.00000
      9       9.0127      0.00000
     10       9.9121      0.00000
     11      10.1587      0.00000
     12      10.3310      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.4782      1.00000
      2      -8.5493      1.00000
      3      -5.5884      1.00000
      4      -1.3381      1.00000
      5       3.0704     -0.00000
      6       5.6793     -0.00000
      7       6.0464     -0.00000
      8       8.8270      0.00000
      9       9.0127      0.00000
     10       9.9121      0.00000
     11      10.1587      0.00000
     12      10.3310      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4782      1.00000
      2      -8.5493      1.00000
      3      -5.5884      1.00000
      4      -1.3381      1.00000
      5       3.0704     -0.00000
      6       5.6793     -0.00000
      7       6.0464     -0.00000
      8       8.8270      0.00000
      9       9.0127      0.00000
     10       9.9121      0.00000
     11      10.1587      0.00000
     12      10.3310      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.9862      1.00000
      2      -7.0582      1.00000
      3      -4.0842      1.00000
      4       0.1203      1.00000
      5       3.9575     -0.00000
      6       4.7169     -0.00000
      7       6.1084     -0.00000
      8       6.8384     -0.00000
      9       7.2344     -0.00000
     10       7.5306      0.00000
     11       8.6676      0.00000
     12       9.1914      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9862      1.00000
      2      -7.0582      1.00000
      3      -4.0842      1.00000
      4       0.1203      1.00000
      5       3.9575     -0.00000
      6       4.7169     -0.00000
      7       6.1084     -0.00000
      8       6.8384     -0.00000
      9       7.2344     -0.00000
     10       7.5306      0.00000
     11       8.6676      0.00000
     12       9.1914      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.9862      1.00000
      2      -7.0582      1.00000
      3      -4.0842      1.00000
      4       0.1203      1.00000
      5       3.9575     -0.00000
      6       4.7169     -0.00000
      7       6.1084     -0.00000
      8       6.8384     -0.00000
      9       7.2344     -0.00000
     10       7.5306      0.00000
     11       8.6676      0.00000
     12       9.1914      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.9862      1.00000
      2      -7.0582      1.00000
      3      -4.0842      1.00000
      4       0.1203      1.00000
      5       3.9575     -0.00000
      6       4.7169     -0.00000
      7       6.1084     -0.00000
      8       6.8384     -0.00000
      9       7.2344     -0.00000
     10       7.5306      0.00000
     11       8.6676      0.00000
     12       9.1914      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9862      1.00000
      2      -7.0582      1.00000
      3      -4.0842      1.00000
      4       0.1203      1.00000
      5       3.9575     -0.00000
      6       4.7169     -0.00000
      7       6.1084     -0.00000
      8       6.8384     -0.00000
      9       7.2344     -0.00000
     10       7.5306      0.00000
     11       8.6676      0.00000
     12       9.1914      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.9862      1.00000
      2      -7.0582      1.00000
      3      -4.0842      1.00000
      4       0.1203      1.00000
      5       3.9575     -0.00000
      6       4.7169     -0.00000
      7       6.1084     -0.00000
      8       6.8384     -0.00000
      9       7.2344     -0.00000
     10       7.5306      0.00000
     11       8.6676      0.00000
     12       9.1914      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.7373      1.00000
      2      -4.8178      1.00000
      3      -1.8809      1.00000
      4       0.0203      1.00000
      5       1.8702      0.89306
      6       2.5085     -0.00058
      7       4.7284     -0.00000
      8       6.0176     -0.00000
      9       6.6571     -0.00000
     10       8.1569      0.00000
     11       8.4339      0.00000
     12       8.9748      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.7373      1.00000
      2      -4.8178      1.00000
      3      -1.8809      1.00000
      4       0.0203      1.00000
      5       1.8702      0.89306
      6       2.5085     -0.00058
      7       4.7284     -0.00000
      8       6.0176     -0.00000
      9       6.6571     -0.00000
     10       8.1569      0.00000
     11       8.4339      0.00000
     12       8.9748      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7373      1.00000
      2      -4.8178      1.00000
      3      -1.8809      1.00000
      4       0.0203      1.00000
      5       1.8702      0.89306
      6       2.5085     -0.00058
      7       4.7284     -0.00000
      8       6.0176     -0.00000
      9       6.6571     -0.00000
     10       8.1569      0.00000
     11       8.4339      0.00000
     12       8.9748      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.7373      1.00000
      2      -4.8178      1.00000
      3      -1.8809      1.00000
      4       0.0203      1.00000
      5       1.8702      0.89306
      6       2.5085     -0.00058
      7       4.7284     -0.00000
      8       6.0176     -0.00000
      9       6.6571     -0.00000
     10       8.1569      0.00000
     11       8.4339      0.00000
     12       8.9748      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.7373      1.00000
      2      -4.8178      1.00000
      3      -1.8809      1.00000
      4       0.0203      1.00000
      5       1.8702      0.89306
      6       2.5085     -0.00058
      7       4.7284     -0.00000
      8       6.0176     -0.00000
      9       6.6571     -0.00000
     10       8.1569      0.00000
     11       8.4339      0.00000
     12       8.9748      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7373      1.00000
      2      -4.8178      1.00000
      3      -1.8809      1.00000
      4       0.0203      1.00000
      5       1.8702      0.89306
      6       2.5085     -0.00058
      7       4.7284     -0.00000
      8       6.0176     -0.00000
      9       6.6571     -0.00000
     10       8.1569      0.00000
     11       8.4339      0.00000
     12       8.9748      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.7361      1.00000
      2      -3.7351      1.00000
      3      -2.1491      1.00000
      4      -1.5063      1.00000
      5       1.0691      1.00000
      6       1.4666      1.00088
      7       5.0894     -0.00000
      8       5.1244     -0.00000
      9       6.1465     -0.00000
     10       7.7713      0.00000
     11       8.7343      0.00000
     12       9.2898      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7361      1.00000
      2      -3.7351      1.00000
      3      -2.1491      1.00000
      4      -1.5063      1.00000
      5       1.0691      1.00000
      6       1.4666      1.00088
      7       5.0894     -0.00000
      8       5.1244     -0.00000
      9       6.1465     -0.00000
     10       7.7713      0.00000
     11       8.7343      0.00000
     12       9.2898      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7361      1.00000
      2      -3.7351      1.00000
      3      -2.1491      1.00000
      4      -1.5063      1.00000
      5       1.0691      1.00000
      6       1.4666      1.00088
      7       5.0894     -0.00000
      8       5.1244     -0.00000
      9       6.1465     -0.00000
     10       7.7713      0.00000
     11       8.7343      0.00000
     12       9.2898      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.1096      1.00000
      2      -5.1897      1.00000
      3      -2.2217      1.00000
      4       1.7347      1.03546
      5       2.9585     -0.00000
      6       3.1200     -0.00000
      7       4.4288     -0.00000
      8       5.0288     -0.00000
      9       6.1947     -0.00000
     10       7.2655     -0.00000
     11       7.6888      0.00000
     12       8.7462      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.1096      1.00000
      2      -5.1897      1.00000
      3      -2.2217      1.00000
      4       1.7347      1.03546
      5       2.9585     -0.00000
      6       3.1200     -0.00000
      7       4.4288     -0.00000
      8       5.0288     -0.00000
      9       6.1947     -0.00000
     10       7.2655     -0.00000
     11       7.6888      0.00000
     12       8.7462      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.1096      1.00000
      2      -5.1897      1.00000
      3      -2.2217      1.00000
      4       1.7347      1.03546
      5       2.9585     -0.00000
      6       3.1200     -0.00000
      7       4.4288     -0.00000
      8       5.0288     -0.00000
      9       6.1947     -0.00000
     10       7.2655     -0.00000
     11       7.6888      0.00000
     12       8.7462      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.4683      1.00000
      2      -2.5941      1.00000
      3      -1.1555      1.00000
      4       0.2303      1.00000
      5       1.0254      1.00000
      6       2.1724     -0.02119
      7       3.6820     -0.00000
      8       4.3220     -0.00000
      9       4.6958     -0.00000
     10       6.8706     -0.00000
     11       7.3511     -0.00000
     12       8.4315      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.4683      1.00000
      2      -2.5941      1.00000
      3      -1.1555      1.00000
      4       0.2303      1.00000
      5       1.0254      1.00000
      6       2.1724     -0.02119
      7       3.6820     -0.00000
      8       4.3220     -0.00000
      9       4.6958     -0.00000
     10       6.8706     -0.00000
     11       7.3511     -0.00000
     12       8.4315      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.4683      1.00000
      2      -2.5941      1.00000
      3      -1.1555      1.00000
      4       0.2303      1.00000
      5       1.0254      1.00000
      6       2.1724     -0.02119
      7       3.6820     -0.00000
      8       4.3220     -0.00000
      9       4.6958     -0.00000
     10       6.8706     -0.00000
     11       7.3511     -0.00000
     12       8.4315      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.4683      1.00000
      2      -2.5941      1.00000
      3      -1.1555      1.00000
      4       0.2303      1.00000
      5       1.0254      1.00000
      6       2.1724     -0.02119
      7       3.6820     -0.00000
      8       4.3220     -0.00000
      9       4.6958     -0.00000
     10       6.8706     -0.00000
     11       7.3511     -0.00000
     12       8.4315      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.4683      1.00000
      2      -2.5941      1.00000
      3      -1.1555      1.00000
      4       0.2303      1.00000
      5       1.0254      1.00000
      6       2.1724     -0.02119
      7       3.6820     -0.00000
      8       4.3220     -0.00000
      9       4.6958     -0.00000
     10       6.8706     -0.00000
     11       7.3511     -0.00000
     12       8.4315      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.4683      1.00000
      2      -2.5941      1.00000
      3      -1.1555      1.00000
      4       0.2303      1.00000
      5       1.0254      1.00000
      6       2.1724     -0.02119
      7       3.6820     -0.00000
      8       4.3220     -0.00000
      9       4.6958     -0.00000
     10       6.8706     -0.00000
     11       7.3511     -0.00000
     12       8.4315      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4866      1.00000
      2      -1.4865      1.00000
      3      -1.4337      1.00000
      4      -0.2263      1.00000
      5       0.6577      1.00000
      6       0.6584      1.00000
      7       3.4662     -0.00000
      8       3.4667     -0.00000
      9       3.9168     -0.00000
     10       7.1187     -0.00000
     11       7.1496     -0.00000
     12       7.1499     -0.00000
 Fermi energy:         1.9775897520

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4914      1.00000
      2      -9.5180      1.00000
      3      -6.6323      1.00000
      4      -2.3259      1.00000
      5       2.1921     -0.03095
      6       4.8103     -0.00000
      7       5.1718     -0.00000
      8       8.9949      0.00000
      9       9.4302      0.00000
     10      15.2787      0.00000
     11      15.2812      0.00000
     12      15.3846      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1183      1.00000
      2      -9.1442      1.00000
      3      -6.2564      1.00000
      4      -1.9579      1.00000
      5       2.5098     -0.00055
      6       5.1147     -0.00000
      7       5.4744     -0.00000
      8       9.2526      0.00000
      9       9.7031      0.00000
     10      11.2615      0.00000
     11      12.7098      0.00000
     12      13.1059      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.1183      1.00000
      2      -9.1442      1.00000
      3      -6.2564      1.00000
      4      -1.9579      1.00000
      5       2.5098     -0.00055
      6       5.1147     -0.00000
      7       5.4744     -0.00000
      8       9.2526      0.00000
      9       9.7031      0.00000
     10      11.2615      0.00000
     11      12.7098      0.00000
     12      13.1059      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.1183      1.00000
      2      -9.1442      1.00000
      3      -6.2564      1.00000
      4      -1.9579      1.00000
      5       2.5098     -0.00055
      6       5.1147     -0.00000
      7       5.4744     -0.00000
      8       9.2526      0.00000
      9       9.7031      0.00000
     10      11.2615      0.00000
     11      12.7098      0.00000
     12      13.1059      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9975      1.00000
      2      -8.0201      1.00000
      3      -5.1262      1.00000
      4      -0.8490      1.00000
      5       3.4412     -0.00000
      6       5.8862     -0.00000
      7       6.3242     -0.00000
      8       6.7983     -0.00000
      9       8.2215      0.00000
     10      10.0022      0.00000
     11      10.6527      0.00000
     12      11.3993      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9975      1.00000
      2      -8.0201      1.00000
      3      -5.1262      1.00000
      4      -0.8490      1.00000
      5       3.4412     -0.00000
      6       5.8862     -0.00000
      7       6.3242     -0.00000
      8       6.7983     -0.00000
      9       8.2215      0.00000
     10      10.0022      0.00000
     11      10.6527      0.00000
     12      11.3993      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9975      1.00000
      2      -8.0201      1.00000
      3      -5.1262      1.00000
      4      -0.8490      1.00000
      5       3.4412     -0.00000
      6       5.8862     -0.00000
      7       6.3242     -0.00000
      8       6.7983     -0.00000
      9       8.2215      0.00000
     10      10.0022      0.00000
     11      10.6527      0.00000
     12      11.3993      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1222      1.00000
      2      -6.1376      1.00000
      3      -3.2470      1.00000
      4       0.8633      1.00000
      5       2.1728     -0.02134
      6       3.9330     -0.00000
      7       5.1559     -0.00000
      8       6.4946     -0.00000
      9       7.6718      0.00000
     10       7.9117      0.00000
     11      10.1035      0.00000
     12      10.2476      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1222      1.00000
      2      -6.1376      1.00000
      3      -3.2470      1.00000
      4       0.8633      1.00000
      5       2.1728     -0.02134
      6       3.9330     -0.00000
      7       5.1559     -0.00000
      8       6.4946     -0.00000
      9       7.6718      0.00000
     10       7.9117      0.00000
     11      10.1035      0.00000
     12      10.2476      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1222      1.00000
      2      -6.1376      1.00000
      3      -3.2470      1.00000
      4       0.8633      1.00000
      5       2.1728     -0.02134
      6       3.9330     -0.00000
      7       5.1559     -0.00000
      8       6.4946     -0.00000
      9       7.6718      0.00000
     10       7.9117      0.00000
     11      10.1035      0.00000
     12      10.2476      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4826      1.00000
      2      -3.5063      1.00000
      3      -2.1497      1.00000
      4      -0.6992      1.00000
      5       0.2157      1.00000
      6       2.7842     -0.00000
      7       3.6260     -0.00000
      8       6.4559     -0.00000
      9       7.4781      0.00000
     10       9.6072      0.00000
     11       9.6683      0.00000
     12      10.9564      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4826      1.00000
      2      -3.5063      1.00000
      3      -2.1497      1.00000
      4      -0.6992      1.00000
      5       0.2157      1.00000
      6       2.7842     -0.00000
      7       3.6260     -0.00000
      8       6.4559     -0.00000
      9       7.4781      0.00000
     10       9.6072      0.00000
     11       9.6683      0.00000
     12      10.9595      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4826      1.00000
      2      -3.5063      1.00000
      3      -2.1497      1.00000
      4      -0.6992      1.00000
      5       0.2157      1.00000
      6       2.7842     -0.00000
      7       3.6260     -0.00000
      8       6.4559     -0.00000
      9       7.4781      0.00000
     10       9.6072      0.00000
     11       9.6683      0.00000
     12      10.9115      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3715      1.00000
      2      -8.3955      1.00000
      3      -5.5034      1.00000
      4      -1.2186      1.00000
      5       3.1388     -0.00000
      6       5.7067     -0.00000
      7       6.0729     -0.00000
      8       8.9029      0.00000
      9       9.1456      0.00000
     10       9.9698      0.00000
     11      10.2045      0.00000
     12      10.4796      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3715      1.00000
      2      -8.3955      1.00000
      3      -5.5034      1.00000
      4      -1.2186      1.00000
      5       3.1388     -0.00000
      6       5.7067     -0.00000
      7       6.0729     -0.00000
      8       8.9029      0.00000
      9       9.1456      0.00000
     10       9.9698      0.00000
     11      10.2045      0.00000
     12      10.4796      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3715      1.00000
      2      -8.3955      1.00000
      3      -5.5034      1.00000
      4      -1.2186      1.00000
      5       3.1388     -0.00000
      6       5.7067     -0.00000
      7       6.0729     -0.00000
      8       8.9029      0.00000
      9       9.1456      0.00000
     10       9.9698      0.00000
     11      10.2045      0.00000
     12      10.4796      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8736      1.00000
      2      -6.8931      1.00000
      3      -3.9963      1.00000
      4       0.2443      1.00000
      5       4.0932     -0.00000
      6       4.7989     -0.00000
      7       6.2922     -0.00000
      8       6.8945     -0.00000
      9       7.2737     -0.00000
     10       7.6010      0.00000
     11       8.7745      0.00000
     12       9.3152      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8736      1.00000
      2      -6.8931      1.00000
      3      -3.9963      1.00000
      4       0.2443      1.00000
      5       4.0932     -0.00000
      6       4.7989     -0.00000
      7       6.2922     -0.00000
      8       6.8945     -0.00000
      9       7.2737     -0.00000
     10       7.6010      0.00000
     11       8.7745      0.00000
     12       9.3152      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8736      1.00000
      2      -6.8931      1.00000
      3      -3.9963      1.00000
      4       0.2443      1.00000
      5       4.0932     -0.00000
      6       4.7989     -0.00000
      7       6.2922     -0.00000
      8       6.8945     -0.00000
      9       7.2737     -0.00000
     10       7.6010      0.00000
     11       8.7745      0.00000
     12       9.3152      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8736      1.00000
      2      -6.8931      1.00000
      3      -3.9963      1.00000
      4       0.2443      1.00000
      5       4.0932     -0.00000
      6       4.7989     -0.00000
      7       6.2922     -0.00000
      8       6.8945     -0.00000
      9       7.2737     -0.00000
     10       7.6010      0.00000
     11       8.7745      0.00000
     12       9.3152      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8736      1.00000
      2      -6.8931      1.00000
      3      -3.9963      1.00000
      4       0.2443      1.00000
      5       4.0932     -0.00000
      6       4.7989     -0.00000
      7       6.2922     -0.00000
      8       6.8945     -0.00000
      9       7.2737     -0.00000
     10       7.6010      0.00000
     11       8.7745      0.00000
     12       9.3152      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8736      1.00000
      2      -6.8931      1.00000
      3      -3.9963      1.00000
      4       0.2443      1.00000
      5       4.0932     -0.00000
      6       4.7989     -0.00000
      7       6.2922     -0.00000
      8       6.8945     -0.00000
      9       7.2737     -0.00000
     10       7.6010      0.00000
     11       8.7745      0.00000
     12       9.3152      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6147      1.00000
      2      -4.6314      1.00000
      3      -1.7962      1.00000
      4       0.1739      1.00000
      5       2.1473      0.00012
      6       2.5990     -0.00005
      7       4.8245     -0.00000
      8       6.1114     -0.00000
      9       6.7415     -0.00000
     10       8.2861      0.00000
     11       8.5225      0.00000
     12       9.0006      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6147      1.00000
      2      -4.6314      1.00000
      3      -1.7962      1.00000
      4       0.1739      1.00000
      5       2.1473      0.00012
      6       2.5990     -0.00005
      7       4.8245     -0.00000
      8       6.1114     -0.00000
      9       6.7415     -0.00000
     10       8.2861      0.00000
     11       8.5225      0.00000
     12       9.0006      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6147      1.00000
      2      -4.6314      1.00000
      3      -1.7962      1.00000
      4       0.1739      1.00000
      5       2.1473      0.00012
      6       2.5990     -0.00005
      7       4.8245     -0.00000
      8       6.1114     -0.00000
      9       6.7415     -0.00000
     10       8.2861      0.00000
     11       8.5225      0.00000
     12       9.0006      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6147      1.00000
      2      -4.6314      1.00000
      3      -1.7962      1.00000
      4       0.1739      1.00000
      5       2.1473      0.00012
      6       2.5990     -0.00005
      7       4.8245     -0.00000
      8       6.1114     -0.00000
      9       6.7415     -0.00000
     10       8.2861      0.00000
     11       8.5225      0.00000
     12       9.0006      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6147      1.00000
      2      -4.6314      1.00000
      3      -1.7962      1.00000
      4       0.1739      1.00000
      5       2.1473      0.00012
      6       2.5990     -0.00005
      7       4.8245     -0.00000
      8       6.1114     -0.00000
      9       6.7415     -0.00000
     10       8.2861      0.00000
     11       8.5225      0.00000
     12       9.0006      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6147      1.00000
      2      -4.6314      1.00000
      3      -1.7962      1.00000
      4       0.1739      1.00000
      5       2.1473      0.00012
      6       2.5990     -0.00005
      7       4.8245     -0.00000
      8       6.1114     -0.00000
      9       6.7415     -0.00000
     10       8.2861      0.00000
     11       8.5225      0.00000
     12       9.0006      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6442      1.00000
      2      -3.5574      1.00000
      3      -1.9247      1.00000
      4      -1.3002      1.00000
      5       1.2315      1.00000
      6       1.5200      1.00275
      7       5.1833     -0.00000
      8       5.2559     -0.00000
      9       6.2650     -0.00000
     10       7.8977      0.00000
     11       8.7977      0.00000
     12       9.3321      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6442      1.00000
      2      -3.5574      1.00000
      3      -1.9247      1.00000
      4      -1.3002      1.00000
      5       1.2315      1.00000
      6       1.5200      1.00275
      7       5.1833     -0.00000
      8       5.2559     -0.00000
      9       6.2650     -0.00000
     10       7.8977      0.00000
     11       8.7977      0.00000
     12       9.3321      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6442      1.00000
      2      -3.5574      1.00000
      3      -1.9247      1.00000
      4      -1.3002      1.00000
      5       1.2315      1.00000
      6       1.5200      1.00275
      7       5.1833     -0.00000
      8       5.2559     -0.00000
      9       6.2650     -0.00000
     10       7.8977      0.00000
     11       8.7977      0.00000
     12       9.3321      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9916      1.00000
      2      -5.0119      1.00000
      3      -2.1344      1.00000
      4       1.8390      0.95990
      5       3.1478     -0.00000
      6       3.2419     -0.00000
      7       4.6135     -0.00000
      8       5.1986     -0.00000
      9       6.2492     -0.00000
     10       7.3682     -0.00000
     11       7.7569      0.00000
     12       8.7821      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9916      1.00000
      2      -5.0119      1.00000
      3      -2.1344      1.00000
      4       1.8390      0.95990
      5       3.1478     -0.00000
      6       3.2419     -0.00000
      7       4.6135     -0.00000
      8       5.1986     -0.00000
      9       6.2492     -0.00000
     10       7.3682     -0.00000
     11       7.7569      0.00000
     12       8.7821      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9916      1.00000
      2      -5.0119      1.00000
      3      -2.1344      1.00000
      4       1.8390      0.95990
      5       3.1478     -0.00000
      6       3.2419     -0.00000
      7       4.6135     -0.00000
      8       5.1986     -0.00000
      9       6.2492     -0.00000
     10       7.3682     -0.00000
     11       7.7569      0.00000
     12       8.7821      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3458      1.00000
      2      -2.3999      1.00000
      3      -1.0395      1.00000
      4       0.3482      1.00000
      5       1.2229      1.00000
      6       2.2913     -0.02494
      7       3.8080     -0.00000
      8       4.5010     -0.00000
      9       4.7831     -0.00000
     10       6.9563     -0.00000
     11       7.4387      0.00000
     12       8.4960      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3458      1.00000
      2      -2.3999      1.00000
      3      -1.0395      1.00000
      4       0.3482      1.00000
      5       1.2229      1.00000
      6       2.2913     -0.02494
      7       3.8080     -0.00000
      8       4.5010     -0.00000
      9       4.7831     -0.00000
     10       6.9563     -0.00000
     11       7.4387      0.00000
     12       8.4960      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3458      1.00000
      2      -2.3999      1.00000
      3      -1.0395      1.00000
      4       0.3482      1.00000
      5       1.2229      1.00000
      6       2.2913     -0.02494
      7       3.8080     -0.00000
      8       4.5010     -0.00000
      9       4.7831     -0.00000
     10       6.9563     -0.00000
     11       7.4387      0.00000
     12       8.4960      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3458      1.00000
      2      -2.3999      1.00000
      3      -1.0395      1.00000
      4       0.3482      1.00000
      5       1.2229      1.00000
      6       2.2913     -0.02494
      7       3.8080     -0.00000
      8       4.5010     -0.00000
      9       4.7831     -0.00000
     10       6.9563     -0.00000
     11       7.4387      0.00000
     12       8.4960      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3458      1.00000
      2      -2.3999      1.00000
      3      -1.0395      1.00000
      4       0.3482      1.00000
      5       1.2229      1.00000
      6       2.2913     -0.02494
      7       3.8080     -0.00000
      8       4.5010     -0.00000
      9       4.7831     -0.00000
     10       6.9563     -0.00000
     11       7.4387      0.00000
     12       8.4960      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3458      1.00000
      2      -2.3999      1.00000
      3      -1.0395      1.00000
      4       0.3482      1.00000
      5       1.2229      1.00000
      6       2.2913     -0.02494
      7       3.8080     -0.00000
      8       4.5010     -0.00000
      9       4.7831     -0.00000
     10       6.9563     -0.00000
     11       7.4387      0.00000
     12       8.4960      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4161      1.00000
      2      -1.4160      1.00000
      3      -1.2330      1.00000
      4      -0.0114      1.00000
      5       0.8350      1.00000
      6       0.8357      1.00000
      7       3.6007     -0.00000
      8       3.6013     -0.00000
      9       3.9564     -0.00000
     10       7.2312     -0.00000
     11       7.2426     -0.00000
     12       7.2429     -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
  8.110  13.846   0.000  -0.002  -0.000   0.000  -0.004  -0.000
 13.846  23.633   0.000  -0.003  -0.000   0.000  -0.007  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.471
  0.000   0.000   5.471  -0.000   0.000  15.794  -0.000   0.000
 -0.004  -0.007  -0.000   5.474   0.000  -0.000  15.803   0.000
 -0.000  -0.000   0.000   0.000   5.471   0.000   0.000  15.794
 pseudopotential strength for first ion, spin component:           2
  8.108  13.843   0.000  -0.001  -0.000   0.000  -0.004  -0.000
 13.843  23.628   0.000  -0.002  -0.000   0.000  -0.006  -0.000
  0.000   0.000   1.878   0.000   0.000   5.469   0.000   0.000
 -0.001  -0.002   0.000   1.879   0.000   0.000   5.472   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.469
  0.000   0.000   5.469   0.000   0.000  15.789   0.000   0.000
 -0.004  -0.006   0.000   5.472   0.000   0.000  15.798   0.000
 -0.000  -0.000   0.000   0.000   5.469   0.000   0.000  15.789
 total augmentation occupancy for first ion, spin component:           1
117.997 -63.004  -0.000  -0.497   0.000   0.000   0.047  -0.000
-63.004  33.642   0.000   0.257  -0.000  -0.000  -0.024   0.000
 -0.000   0.000   2.081  -0.000  -0.000  -0.322  -0.000   0.000
 -0.497   0.257  -0.000   1.552   0.000   0.000  -0.239  -0.000
  0.000  -0.000  -0.000   0.000   2.081   0.000  -0.000  -0.322
  0.000  -0.000  -0.322   0.000   0.000   0.050  -0.000  -0.000
  0.047  -0.024  -0.000  -0.239  -0.000  -0.000   0.037   0.000
 -0.000   0.000   0.000  -0.000  -0.322  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  2.379  -1.257   0.000  -0.174   0.000  -0.000   0.025  -0.000
 -1.257   0.664  -0.000   0.092  -0.000   0.000  -0.013   0.000
  0.000  -0.000   0.060  -0.000  -0.000  -0.009   0.000  -0.000
 -0.174   0.092  -0.000   0.015   0.000   0.000  -0.002  -0.000
  0.000  -0.000  -0.000   0.000   0.060  -0.000  -0.000  -0.009
 -0.000   0.000  -0.009   0.000  -0.000   0.001  -0.000   0.000
  0.025  -0.013   0.000  -0.002  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.009   0.000   0.000   0.001


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     39.3773: real time     39.6473
    FORNL :  cpu time      0.2606: real time      0.2648
    FORCOR:  cpu time      1.7599: real time      1.7701
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.397E-05 -.550E-05 0.115E+03   -.737E-13 -.422E-13 -.115E+03   -.437E-05 0.598E-05 -.413E+00
   -.566E-06 0.189E-06 -.109E-02   0.103E-12 0.645E-13 -.684E-03   -.359E-06 0.850E-06 0.712E-02
   -.616E-06 0.544E-05 -.115E+03   -.352E-13 -.227E-13 0.115E+03   0.720E-06 -.597E-05 0.427E+00
 -----------------------------------------------------------------------------------------------
   0.388E-05 0.572E-06 -.959E-02   -.554E-14 -.486E-15 0.000E+00   -.401E-05 0.865E-06 0.210E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000001      0.004247
      2.85746      1.64976      2.44241         0.000000      0.000001      0.001286
      0.00000      0.00000      4.88477         0.000001     -0.000001     -0.005532
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.012950


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.01956606 eV

  energy  without entropy=       -8.02199537  energy(sigma->0) =       -8.02037583
 
 d Force = 0.2835330E-04[ 0.121E-04, 0.446E-04]  d Energy = 0.3300863E-04-0.466E-05
 d Force =-0.3051508E+00[-0.305E+00,-0.305E+00]  d Ewald  =-0.3051508E+00 0.303E-08


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


    POTLOK:  cpu time      1.7680: real time      1.7782


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.156E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.0814
 eigenvalue spectrum of G is  7.0814


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


    WAVPRE:  cpu time      0.0046: real time      0.0555
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0265: real time      0.0267
    POTLOK:  cpu time      1.7648: real time      1.7756
    EDDIAG:  cpu time     69.6880: real time     70.2351
    CHARGE:  cpu time      0.1028: real time      0.1038
 writing wavefunctions
     LOOP+:  cpu time    614.3297: real time    619.3858


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


    POTLOK:  cpu time      0.5556: real time      0.5606
    SETDIJ:  cpu time      1.2098: real time      1.2152
    TRIAL :  cpu time     69.7755: real time     70.3200
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1032: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time     71.6488: real time     72.2055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1876687E-04  (-0.1305462E-04)
 number of electron       9.0000000 magnetization       0.1777380
 augmentation part       -0.0041322 magnetization       0.0000075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.63075070
  -Hartree energ DENC   =      -303.26594850
  -exchange      EXHF   =        19.45135268
  -V(xc)+E(xc)   XCENC  =       -50.32975206
  PAW double counting   =     62984.50647033   -62923.92403928
  entropy T*S    EENTRO =         0.00240458
  eigenvalues    EBANDS =       -31.31667546
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01954038 eV

  energy without entropy =       -8.02194496  energy(sigma->0) =       -8.02034191
  exchange ACFDT corr.  =        -0.00108997  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5544: real time      0.5593
    SETDIJ:  cpu time      1.2093: real time      1.2147
    TRIAL :  cpu time     69.6715: real time     70.2178
    CORREC:  cpu time      0.0018: real time      0.0021
    CHARGE:  cpu time      0.1037: real time      0.1046
    --------------------------------------------
      LOOP:  cpu time     71.5411: real time     72.0992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1152485E-04  (-0.1311169E-04)
 number of electron       9.0000000 magnetization       0.1777546
 augmentation part       -0.0041301 magnetization       0.0000073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.63075070
  -Hartree energ DENC   =      -303.27264080
  -exchange      EXHF   =        19.45143254
  -V(xc)+E(xc)   XCENC  =       -50.32972235
  PAW double counting   =     62985.98689400   -62925.40447256
  entropy T*S    EENTRO =         0.00240446
  eigenvalues    EBANDS =       -31.31009424
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01955191 eV

  energy without entropy =       -8.02195637  energy(sigma->0) =       -8.02035340
  exchange ACFDT corr.  =        -0.00108985  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5559: real time      0.5606
    SETDIJ:  cpu time      1.2155: real time      1.2211
    TRIAL :  cpu time     69.7313: real time     70.2701
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1036: real time      0.1046
    --------------------------------------------
      LOOP:  cpu time     71.6086: real time     72.1587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1131107E-04  (-0.9509970E-05)
 number of electron       9.0000000 magnetization       0.1777678
 augmentation part       -0.0041282 magnetization       0.0000071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.63075070
  -Hartree energ DENC   =      -303.27888854
  -exchange      EXHF   =        19.45151705
  -V(xc)+E(xc)   XCENC  =       -50.32969038
  PAW double counting   =     62988.09234584   -62927.50992138
  entropy T*S    EENTRO =         0.00240491
  eigenvalues    EBANDS =       -31.30397718
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01956322 eV

  energy without entropy =       -8.02196813  energy(sigma->0) =       -8.02036486
  exchange ACFDT corr.  =        -0.00108914  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5550: real time      0.5599
    SETDIJ:  cpu time      1.2096: real time      1.2151
    TRIAL :  cpu time     69.7427: real time     70.2846
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     69.6300: real time     70.1736
    CHARGE:  cpu time      0.1028: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time    141.2424: real time    142.3395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8220712E-05  (-0.6154655E-05)
 number of electron       9.0000000 magnetization       0.1777777
 augmentation part       -0.0041268 magnetization       0.0000070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       135.63075070
  -Hartree energ DENC   =      -303.28151418
  -exchange      EXHF   =        19.45159231
  -V(xc)+E(xc)   XCENC  =       -50.32967176
  PAW double counting   =     62990.06627039   -62929.48384696
  entropy T*S    EENTRO =         0.00240569
  eigenvalues    EBANDS =       -31.30143200
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01957144 eV

  energy without entropy =       -8.02197713  energy(sigma->0) =       -8.02037334
  exchange ACFDT corr.  =        -0.00108776  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.7442


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1612       2 -71.2703       3 -71.1640
 
 
 
 E-fermi :   1.9767     XC(G=0):  -4.4353     alpha+bet : -7.1006

 Fermi energy:         1.9767278469

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5966      1.00000
      2      -9.6660      1.00000
      3      -6.7135      1.00000
      4      -2.4389      1.00000
      5       2.1298      0.01980
      6       4.7853     -0.00000
      7       5.1497     -0.00000
      8       8.9535      0.00000
      9       9.4023      0.00000
     10      15.1911      0.00000
     11      15.1925      0.00000
     12      15.3247      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2250      1.00000
      2      -9.2947      1.00000
      3      -6.3388      1.00000
      4      -2.0732      1.00000
      5       2.4464     -0.00223
      6       5.0894     -0.00000
      7       5.4518     -0.00000
      8       9.2099      0.00000
      9       9.6718      0.00000
     10      11.1671      0.00000
     11      12.5828      0.00000
     12      13.0213      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.2250      1.00000
      2      -9.2947      1.00000
      3      -6.3388      1.00000
      4      -2.0732      1.00000
      5       2.4464     -0.00223
      6       5.0894     -0.00000
      7       5.4518     -0.00000
      8       9.2099      0.00000
      9       9.6718      0.00000
     10      11.1671      0.00000
     11      12.5828      0.00000
     12      13.0213      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.2250      1.00000
      2      -9.2947      1.00000
      3      -6.3388      1.00000
      4      -2.0732      1.00000
      5       2.4464     -0.00223
      6       5.0894     -0.00000
      7       5.4518     -0.00000
      8       9.2099      0.00000
      9       9.6718      0.00000
     10      11.1671      0.00000
     11      12.5828      0.00000
     12      13.0213      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1086      1.00000
      2      -8.1787      1.00000
      3      -5.2116      1.00000
      4      -0.9705      1.00000
      5       3.3695     -0.00000
      6       5.8362     -0.00000
      7       6.2822     -0.00000
      8       6.7105     -0.00000
      9       8.0477      0.00000
     10       9.9436      0.00000
     11      10.6163      0.00000
     12      11.3100      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.1086      1.00000
      2      -8.1787      1.00000
      3      -5.2116      1.00000
      4      -0.9705      1.00000
      5       3.3695     -0.00000
      6       5.8362     -0.00000
      7       6.2822     -0.00000
      8       6.7105     -0.00000
      9       8.0477      0.00000
     10       9.9436      0.00000
     11      10.6164      0.00000
     12      11.3100      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.1086      1.00000
      2      -8.1787      1.00000
      3      -5.2116      1.00000
      4      -0.9705      1.00000
      5       3.3695     -0.00000
      6       5.8362     -0.00000
      7       6.2822     -0.00000
      8       6.7105     -0.00000
      9       8.0477      0.00000
     10       9.9436      0.00000
     11      10.6163      0.00000
     12      11.3099      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2422      1.00000
      2      -6.3133      1.00000
      3      -3.3351      1.00000
      4       0.7458      1.00000
      5       1.9765      0.50427
      6       3.7161     -0.00000
      7       5.0974     -0.00000
      8       6.3993     -0.00000
      9       7.6422      0.00000
     10       7.8899      0.00000
     11      10.0083      0.00000
     12      10.1588      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2422      1.00000
      2      -6.3133      1.00000
      3      -3.3351      1.00000
      4       0.7458      1.00000
      5       1.9765      0.50427
      6       3.7161     -0.00000
      7       5.0974     -0.00000
      8       6.3993     -0.00000
      9       7.6422      0.00000
     10       7.8899      0.00000
     11      10.0083      0.00000
     12      10.1588      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2422      1.00000
      2      -6.3133      1.00000
      3      -3.3351      1.00000
      4       0.7458      1.00000
      5       1.9765      0.50427
      6       3.7161     -0.00000
      7       5.0974     -0.00000
      8       6.3993     -0.00000
      9       7.6422      0.00000
     10       7.8899      0.00000
     11      10.0083      0.00000
     12      10.1588      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6177      1.00000
      2      -3.7125      1.00000
      3      -2.2924      1.00000
      4      -0.8399      1.00000
      5      -0.0105      1.00000
      6       2.6837     -0.00000
      7       3.5081     -0.00000
      8       6.3496     -0.00000
      9       7.4160     -0.00000
     10       9.5543      0.00000
     11       9.5813      0.00000
     12      10.9908      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.6177      1.00000
      2      -3.7125      1.00000
      3      -2.2924      1.00000
      4      -0.8399      1.00000
      5      -0.0105      1.00000
      6       2.6837     -0.00000
      7       3.5081     -0.00000
      8       6.3496     -0.00000
      9       7.4160     -0.00000
     10       9.5543      0.00000
     11       9.5813      0.00000
     12      10.8156      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.6177      1.00000
      2      -3.7125      1.00000
      3      -2.2924      1.00000
      4      -0.8399      1.00000
      5      -0.0105      1.00000
      6       2.6837     -0.00000
      7       3.5081     -0.00000
      8       6.3496     -0.00000
      9       7.4160     -0.00000
     10       9.5543      0.00000
     11       9.5813      0.00000
     12      10.7930      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4809      1.00000
      2      -8.5511      1.00000
      3      -5.5878      1.00000
      4      -1.3384      1.00000
      5       3.0718     -0.00000
      6       5.6802     -0.00000
      7       6.0482     -0.00000
      8       8.8246      0.00000
      9       9.0103      0.00000
     10       9.9128      0.00000
     11      10.1594      0.00000
     12      10.3295      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.4809      1.00000
      2      -8.5511      1.00000
      3      -5.5878      1.00000
      4      -1.3384      1.00000
      5       3.0718     -0.00000
      6       5.6802     -0.00000
      7       6.0482     -0.00000
      8       8.8246      0.00000
      9       9.0103      0.00000
     10       9.9128      0.00000
     11      10.1594      0.00000
     12      10.3295      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4809      1.00000
      2      -8.5511      1.00000
      3      -5.5878      1.00000
      4      -1.3384      1.00000
      5       3.0718     -0.00000
      6       5.6802     -0.00000
      7       6.0482     -0.00000
      8       8.8246      0.00000
      9       9.0103      0.00000
     10       9.9128      0.00000
     11      10.1594      0.00000
     12      10.3295      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.9889      1.00000
      2      -7.0600      1.00000
      3      -4.0836      1.00000
      4       0.1201      1.00000
      5       3.9566     -0.00000
      6       4.7163     -0.00000
      7       6.1067     -0.00000
      8       6.8385     -0.00000
      9       7.2353     -0.00000
     10       7.5298      0.00000
     11       8.6673      0.00000
     12       9.1906      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9889      1.00000
      2      -7.0600      1.00000
      3      -4.0836      1.00000
      4       0.1201      1.00000
      5       3.9566     -0.00000
      6       4.7163     -0.00000
      7       6.1067     -0.00000
      8       6.8385     -0.00000
      9       7.2353     -0.00000
     10       7.5298      0.00000
     11       8.6673      0.00000
     12       9.1906      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.9889      1.00000
      2      -7.0600      1.00000
      3      -4.0836      1.00000
      4       0.1201      1.00000
      5       3.9566     -0.00000
      6       4.7163     -0.00000
      7       6.1067     -0.00000
      8       6.8385     -0.00000
      9       7.2353     -0.00000
     10       7.5298      0.00000
     11       8.6673      0.00000
     12       9.1906      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.9889      1.00000
      2      -7.0600      1.00000
      3      -4.0836      1.00000
      4       0.1201      1.00000
      5       3.9566     -0.00000
      6       4.7163     -0.00000
      7       6.1067     -0.00000
      8       6.8385     -0.00000
      9       7.2353     -0.00000
     10       7.5298      0.00000
     11       8.6673      0.00000
     12       9.1906      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9889      1.00000
      2      -7.0600      1.00000
      3      -4.0836      1.00000
      4       0.1201      1.00000
      5       3.9566     -0.00000
      6       4.7163     -0.00000
      7       6.1067     -0.00000
      8       6.8385     -0.00000
      9       7.2353     -0.00000
     10       7.5298      0.00000
     11       8.6673      0.00000
     12       9.1906      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.9889      1.00000
      2      -7.0600      1.00000
      3      -4.0836      1.00000
      4       0.1201      1.00000
      5       3.9566     -0.00000
      6       4.7163     -0.00000
      7       6.1067     -0.00000
      8       6.8385     -0.00000
      9       7.2353     -0.00000
     10       7.5298      0.00000
     11       8.6673      0.00000
     12       9.1906      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.7401      1.00000
      2      -4.8196      1.00000
      3      -1.8806      1.00000
      4       0.0176      1.00000
      5       1.8688      0.89201
      6       2.5079     -0.00057
      7       4.7287     -0.00000
      8       6.0173     -0.00000
      9       6.6563     -0.00000
     10       8.1554      0.00000
     11       8.4342      0.00000
     12       8.9757      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.7401      1.00000
      2      -4.8196      1.00000
      3      -1.8806      1.00000
      4       0.0176      1.00000
      5       1.8688      0.89201
      6       2.5079     -0.00057
      7       4.7287     -0.00000
      8       6.0173     -0.00000
      9       6.6563     -0.00000
     10       8.1554      0.00000
     11       8.4342      0.00000
     12       8.9757      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7401      1.00000
      2      -4.8196      1.00000
      3      -1.8806      1.00000
      4       0.0176      1.00000
      5       1.8688      0.89201
      6       2.5079     -0.00057
      7       4.7287     -0.00000
      8       6.0173     -0.00000
      9       6.6563     -0.00000
     10       8.1554      0.00000
     11       8.4342      0.00000
     12       8.9757      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.7401      1.00000
      2      -4.8196      1.00000
      3      -1.8806      1.00000
      4       0.0176      1.00000
      5       1.8688      0.89201
      6       2.5079     -0.00057
      7       4.7287     -0.00000
      8       6.0173     -0.00000
      9       6.6563     -0.00000
     10       8.1554      0.00000
     11       8.4342      0.00000
     12       8.9757      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.7401      1.00000
      2      -4.8196      1.00000
      3      -1.8806      1.00000
      4       0.0176      1.00000
      5       1.8688      0.89201
      6       2.5079     -0.00057
      7       4.7287     -0.00000
      8       6.0173     -0.00000
      9       6.6563     -0.00000
     10       8.1554      0.00000
     11       8.4342      0.00000
     12       8.9757      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7401      1.00000
      2      -4.8196      1.00000
      3      -1.8806      1.00000
      4       0.0176      1.00000
      5       1.8688      0.89201
      6       2.5079     -0.00057
      7       4.7287     -0.00000
      8       6.0173     -0.00000
      9       6.6563     -0.00000
     10       8.1554      0.00000
     11       8.4342      0.00000
     12       8.9757      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.7390      1.00000
      2      -3.7380      1.00000
      3      -2.1512      1.00000
      4      -1.5079      1.00000
      5       1.0697      1.00000
      6       1.4671      1.00092
      7       5.0887     -0.00000
      8       5.1244     -0.00000
      9       6.1443     -0.00000
     10       7.7698      0.00000
     11       8.7356      0.00000
     12       9.2910      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7390      1.00000
      2      -3.7380      1.00000
      3      -2.1512      1.00000
      4      -1.5079      1.00000
      5       1.0697      1.00000
      6       1.4671      1.00092
      7       5.0887     -0.00000
      8       5.1244     -0.00000
      9       6.1443     -0.00000
     10       7.7698      0.00000
     11       8.7356      0.00000
     12       9.2910      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7390      1.00000
      2      -3.7380      1.00000
      3      -2.1512      1.00000
      4      -1.5079      1.00000
      5       1.0697      1.00000
      6       1.4671      1.00092
      7       5.0887     -0.00000
      8       5.1244     -0.00000
      9       6.1443     -0.00000
     10       7.7698      0.00000
     11       8.7356      0.00000
     12       9.2910      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.1124      1.00000
      2      -5.1915      1.00000
      3      -2.2212      1.00000
      4       1.7339      1.03545
      5       2.9558     -0.00000
      6       3.1177     -0.00000
      7       4.4269     -0.00000
      8       5.0274     -0.00000
      9       6.1959     -0.00000
     10       7.2661     -0.00000
     11       7.6895      0.00000
     12       8.7470      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.1124      1.00000
      2      -5.1915      1.00000
      3      -2.2212      1.00000
      4       1.7339      1.03545
      5       2.9558     -0.00000
      6       3.1177     -0.00000
      7       4.4268     -0.00000
      8       5.0274     -0.00000
      9       6.1959     -0.00000
     10       7.2661     -0.00000
     11       7.6895      0.00000
     12       8.7470      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.1124      1.00000
      2      -5.1915      1.00000
      3      -2.2212      1.00000
      4       1.7339      1.03545
      5       2.9558     -0.00000
      6       3.1177     -0.00000
      7       4.4269     -0.00000
      8       5.0274     -0.00000
      9       6.1959     -0.00000
     10       7.2661     -0.00000
     11       7.6895      0.00000
     12       8.7470      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.4712      1.00000
      2      -2.5960      1.00000
      3      -1.1584      1.00000
      4       0.2299      1.00000
      5       1.0242      1.00000
      6       2.1699     -0.02063
      7       3.6817     -0.00000
      8       4.3214     -0.00000
      9       4.6954     -0.00000
     10       6.8711     -0.00000
     11       7.3514     -0.00000
     12       8.4326      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.4712      1.00000
      2      -2.5960      1.00000
      3      -1.1584      1.00000
      4       0.2299      1.00000
      5       1.0242      1.00000
      6       2.1699     -0.02063
      7       3.6817     -0.00000
      8       4.3214     -0.00000
      9       4.6954     -0.00000
     10       6.8711     -0.00000
     11       7.3514     -0.00000
     12       8.4326      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.4712      1.00000
      2      -2.5960      1.00000
      3      -1.1584      1.00000
      4       0.2299      1.00000
      5       1.0242      1.00000
      6       2.1699     -0.02063
      7       3.6817     -0.00000
      8       4.3214     -0.00000
      9       4.6954     -0.00000
     10       6.8711     -0.00000
     11       7.3514     -0.00000
     12       8.4326      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.4712      1.00000
      2      -2.5960      1.00000
      3      -1.1584      1.00000
      4       0.2299      1.00000
      5       1.0242      1.00000
      6       2.1699     -0.02063
      7       3.6817     -0.00000
      8       4.3214     -0.00000
      9       4.6954     -0.00000
     10       6.8711     -0.00000
     11       7.3514     -0.00000
     12       8.4326      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.4712      1.00000
      2      -2.5960      1.00000
      3      -1.1584      1.00000
      4       0.2299      1.00000
      5       1.0242      1.00000
      6       2.1699     -0.02063
      7       3.6817     -0.00000
      8       4.3214     -0.00000
      9       4.6954     -0.00000
     10       6.8711     -0.00000
     11       7.3514     -0.00000
     12       8.4326      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.4712      1.00000
      2      -2.5960      1.00000
      3      -1.1584      1.00000
      4       0.2299      1.00000
      5       1.0242      1.00000
      6       2.1699     -0.02063
      7       3.6817     -0.00000
      8       4.3214     -0.00000
      9       4.6954     -0.00000
     10       6.8711     -0.00000
     11       7.3514     -0.00000
     12       8.4326      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4896      1.00000
      2      -1.4895      1.00000
      3      -1.4366      1.00000
      4      -0.2286      1.00000
      5       0.6561      1.00000
      6       0.6569      1.00000
      7       3.4666     -0.00000
      8       3.4674     -0.00000
      9       3.9176     -0.00000
     10       7.1189     -0.00000
     11       7.1493     -0.00000
     12       7.1498     -0.00000
 Fermi energy:         1.9767278469

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4937      1.00000
      2      -9.5195      1.00000
      3      -6.6315      1.00000
      4      -2.3260      1.00000
      5       2.1936     -0.03175
      6       4.8113     -0.00000
      7       5.1735     -0.00000
      8       8.9963      0.00000
      9       9.4311      0.00000
     10      15.2764      0.00000
     11      15.2791      0.00000
     12      15.3824      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1207      1.00000
      2      -9.1458      1.00000
      3      -6.2557      1.00000
      4      -1.9579      1.00000
      5       2.5113     -0.00052
      6       5.1156     -0.00000
      7       5.4761     -0.00000
      8       9.2539      0.00000
      9       9.7039      0.00000
     10      11.2596      0.00000
     11      12.7083      0.00000
     12      13.1037      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.1207      1.00000
      2      -9.1458      1.00000
      3      -6.2557      1.00000
      4      -1.9579      1.00000
      5       2.5113     -0.00052
      6       5.1156     -0.00000
      7       5.4761     -0.00000
      8       9.2539      0.00000
      9       9.7039      0.00000
     10      11.2596      0.00000
     11      12.7083      0.00000
     12      13.1037      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.1207      1.00000
      2      -9.1458      1.00000
      3      -6.2557      1.00000
      4      -1.9579      1.00000
      5       2.5113     -0.00052
      6       5.1156     -0.00000
      7       5.4761     -0.00000
      8       9.2539      0.00000
      9       9.7039      0.00000
     10      11.2596      0.00000
     11      12.7083      0.00000
     12      13.1037      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9999      1.00000
      2      -8.0217      1.00000
      3      -5.1254      1.00000
      4      -0.8490      1.00000
      5       3.4426     -0.00000
      6       5.8864     -0.00000
      7       6.3254     -0.00000
      8       6.7973     -0.00000
      9       8.2200      0.00000
     10      10.0033      0.00000
     11      10.6521      0.00000
     12      11.3970      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9999      1.00000
      2      -8.0217      1.00000
      3      -5.1254      1.00000
      4      -0.8490      1.00000
      5       3.4426     -0.00000
      6       5.8864     -0.00000
      7       6.3254     -0.00000
      8       6.7973     -0.00000
      9       8.2200      0.00000
     10      10.0033      0.00000
     11      10.6522      0.00000
     12      11.3970      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9999      1.00000
      2      -8.0217      1.00000
      3      -5.1254      1.00000
      4      -0.8490      1.00000
      5       3.4426     -0.00000
      6       5.8864     -0.00000
      7       6.3254     -0.00000
      8       6.7973     -0.00000
      9       8.2200      0.00000
     10      10.0033      0.00000
     11      10.6521      0.00000
     12      11.3970      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1246      1.00000
      2      -6.1392      1.00000
      3      -3.2463      1.00000
      4       0.8629      1.00000
      5       2.1709     -0.02108
      6       3.9315     -0.00000
      7       5.1573     -0.00000
      8       6.4953     -0.00000
      9       7.6726      0.00000
     10       7.9133      0.00000
     11      10.1033      0.00000
     12      10.2454      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1246      1.00000
      2      -6.1392      1.00000
      3      -3.2463      1.00000
      4       0.8629      1.00000
      5       2.1709     -0.02108
      6       3.9315     -0.00000
      7       5.1573     -0.00000
      8       6.4953     -0.00000
      9       7.6726      0.00000
     10       7.9133      0.00000
     11      10.1033      0.00000
     12      10.2454      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1246      1.00000
      2      -6.1392      1.00000
      3      -3.2463      1.00000
      4       0.8629      1.00000
      5       2.1709     -0.02108
      6       3.9315     -0.00000
      7       5.1573     -0.00000
      8       6.4953     -0.00000
      9       7.6726      0.00000
     10       7.9133      0.00000
     11      10.1033      0.00000
     12      10.2454      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4849      1.00000
      2      -3.5079      1.00000
      3      -2.1520      1.00000
      4      -0.6992      1.00000
      5       0.2149      1.00000
      6       2.7849     -0.00000
      7       3.6261     -0.00000
      8       6.4562     -0.00000
      9       7.4791      0.00000
     10       9.6076      0.00000
     11       9.6660      0.00000
     12      10.8871      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4849      1.00000
      2      -3.5079      1.00000
      3      -2.1520      1.00000
      4      -0.6992      1.00000
      5       0.2149      1.00000
      6       2.7849     -0.00000
      7       3.6261     -0.00000
      8       6.4562     -0.00000
      9       7.4791      0.00000
     10       9.6075      0.00000
     11       9.6660      0.00000
     12      10.8874      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4849      1.00000
      2      -3.5079      1.00000
      3      -2.1520      1.00000
      4      -0.6992      1.00000
      5       0.2149      1.00000
      6       2.7849     -0.00000
      7       3.6261     -0.00000
      8       6.4562     -0.00000
      9       7.4791      0.00000
     10       9.6076      0.00000
     11       9.6660      0.00000
     12      10.8306      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3738      1.00000
      2      -8.3970      1.00000
      3      -5.5026      1.00000
      4      -1.2186      1.00000
      5       3.1402     -0.00000
      6       5.7076     -0.00000
      7       6.0745     -0.00000
      8       8.9010      0.00000
      9       9.1435      0.00000
     10       9.9707      0.00000
     11      10.2052      0.00000
     12      10.4782      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3738      1.00000
      2      -8.3970      1.00000
      3      -5.5026      1.00000
      4      -1.2186      1.00000
      5       3.1402     -0.00000
      6       5.7076     -0.00000
      7       6.0745     -0.00000
      8       8.9010      0.00000
      9       9.1435      0.00000
     10       9.9707      0.00000
     11      10.2052      0.00000
     12      10.4782      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3738      1.00000
      2      -8.3970      1.00000
      3      -5.5026      1.00000
      4      -1.2186      1.00000
      5       3.1402     -0.00000
      6       5.7076     -0.00000
      7       6.0745     -0.00000
      8       8.9010      0.00000
      9       9.1435      0.00000
     10       9.9707      0.00000
     11      10.2052      0.00000
     12      10.4782      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8759      1.00000
      2      -6.8947      1.00000
      3      -3.9955      1.00000
      4       0.2443      1.00000
      5       4.0928     -0.00000
      6       4.7984     -0.00000
      7       6.2908     -0.00000
      8       6.8949     -0.00000
      9       7.2748     -0.00000
     10       7.6002      0.00000
     11       8.7744      0.00000
     12       9.3144      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8759      1.00000
      2      -6.8947      1.00000
      3      -3.9955      1.00000
      4       0.2443      1.00000
      5       4.0928     -0.00000
      6       4.7984     -0.00000
      7       6.2908     -0.00000
      8       6.8949     -0.00000
      9       7.2748     -0.00000
     10       7.6002      0.00000
     11       8.7744      0.00000
     12       9.3144      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8759      1.00000
      2      -6.8947      1.00000
      3      -3.9955      1.00000
      4       0.2443      1.00000
      5       4.0928     -0.00000
      6       4.7984     -0.00000
      7       6.2908     -0.00000
      8       6.8949     -0.00000
      9       7.2748     -0.00000
     10       7.6002      0.00000
     11       8.7744      0.00000
     12       9.3144      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8759      1.00000
      2      -6.8947      1.00000
      3      -3.9955      1.00000
      4       0.2443      1.00000
      5       4.0928     -0.00000
      6       4.7984     -0.00000
      7       6.2908     -0.00000
      8       6.8949     -0.00000
      9       7.2748     -0.00000
     10       7.6002      0.00000
     11       8.7744      0.00000
     12       9.3144      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8759      1.00000
      2      -6.8947      1.00000
      3      -3.9955      1.00000
      4       0.2443      1.00000
      5       4.0928     -0.00000
      6       4.7984     -0.00000
      7       6.2908     -0.00000
      8       6.8949     -0.00000
      9       7.2748     -0.00000
     10       7.6002      0.00000
     11       8.7744      0.00000
     12       9.3144      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8759      1.00000
      2      -6.8947      1.00000
      3      -3.9955      1.00000
      4       0.2443      1.00000
      5       4.0928     -0.00000
      6       4.7984     -0.00000
      7       6.2908     -0.00000
      8       6.8949     -0.00000
      9       7.2748     -0.00000
     10       7.6002      0.00000
     11       8.7744      0.00000
     12       9.3144      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6170      1.00000
      2      -4.6330      1.00000
      3      -1.7956      1.00000
      4       0.1718      1.00000
      5       2.1460     -0.00046
      6       2.5989     -0.00005
      7       4.8250     -0.00000
      8       6.1115     -0.00000
      9       6.7408     -0.00000
     10       8.2849      0.00000
     11       8.5229      0.00000
     12       9.0016      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6170      1.00000
      2      -4.6330      1.00000
      3      -1.7956      1.00000
      4       0.1718      1.00000
      5       2.1460     -0.00046
      6       2.5989     -0.00005
      7       4.8250     -0.00000
      8       6.1115     -0.00000
      9       6.7408     -0.00000
     10       8.2849      0.00000
     11       8.5229      0.00000
     12       9.0016      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6170      1.00000
      2      -4.6330      1.00000
      3      -1.7956      1.00000
      4       0.1718      1.00000
      5       2.1460     -0.00046
      6       2.5989     -0.00005
      7       4.8250     -0.00000
      8       6.1115     -0.00000
      9       6.7408     -0.00000
     10       8.2849      0.00000
     11       8.5229      0.00000
     12       9.0016      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6170      1.00000
      2      -4.6330      1.00000
      3      -1.7956      1.00000
      4       0.1718      1.00000
      5       2.1460     -0.00046
      6       2.5989     -0.00005
      7       4.8250     -0.00000
      8       6.1115     -0.00000
      9       6.7408     -0.00000
     10       8.2849      0.00000
     11       8.5229      0.00000
     12       9.0016      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6170      1.00000
      2      -4.6330      1.00000
      3      -1.7956      1.00000
      4       0.1718      1.00000
      5       2.1460     -0.00046
      6       2.5989     -0.00005
      7       4.8250     -0.00000
      8       6.1115     -0.00000
      9       6.7408     -0.00000
     10       8.2849      0.00000
     11       8.5229      0.00000
     12       9.0016      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6170      1.00000
      2      -4.6330      1.00000
      3      -1.7956      1.00000
      4       0.1718      1.00000
      5       2.1460     -0.00046
      6       2.5989     -0.00005
      7       4.8250     -0.00000
      8       6.1115     -0.00000
      9       6.7408     -0.00000
     10       8.2849      0.00000
     11       8.5229      0.00000
     12       9.0016      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6465      1.00000
      2      -3.5598      1.00000
      3      -1.9265      1.00000
      4      -1.3015      1.00000
      5       1.2322      1.00000
      6       1.5207      1.00288
      7       5.1829     -0.00000
      8       5.2561     -0.00000
      9       6.2632     -0.00000
     10       7.8964      0.00000
     11       8.7991      0.00000
     12       9.3333      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6465      1.00000
      2      -3.5598      1.00000
      3      -1.9265      1.00000
      4      -1.3015      1.00000
      5       1.2322      1.00000
      6       1.5207      1.00288
      7       5.1829     -0.00000
      8       5.2561     -0.00000
      9       6.2632     -0.00000
     10       7.8964      0.00000
     11       8.7991      0.00000
     12       9.3334      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6465      1.00000
      2      -3.5598      1.00000
      3      -1.9265      1.00000
      4      -1.3015      1.00000
      5       1.2322      1.00000
      6       1.5207      1.00288
      7       5.1829     -0.00000
      8       5.2561     -0.00000
      9       6.2632     -0.00000
     10       7.8964      0.00000
     11       8.7991      0.00000
     12       9.3333      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9940      1.00000
      2      -5.0134      1.00000
      3      -2.1337      1.00000
      4       1.8384      0.95846
      5       3.1455     -0.00000
      6       3.2402     -0.00000
      7       4.6118     -0.00000
      8       5.1975     -0.00000
      9       6.2506     -0.00000
     10       7.3690     -0.00000
     11       7.7578      0.00000
     12       8.7830      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9940      1.00000
      2      -5.0134      1.00000
      3      -2.1337      1.00000
      4       1.8384      0.95846
      5       3.1455     -0.00000
      6       3.2402     -0.00000
      7       4.6118     -0.00000
      8       5.1975     -0.00000
      9       6.2506     -0.00000
     10       7.3690     -0.00000
     11       7.7578      0.00000
     12       8.7830      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9940      1.00000
      2      -5.0134      1.00000
      3      -2.1337      1.00000
      4       1.8384      0.95846
      5       3.1455     -0.00000
      6       3.2402     -0.00000
      7       4.6118     -0.00000
      8       5.1975     -0.00000
      9       6.2506     -0.00000
     10       7.3690     -0.00000
     11       7.7578      0.00000
     12       8.7830      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3482      1.00000
      2      -2.4016      1.00000
      3      -1.0418      1.00000
      4       0.3480      1.00000
      5       1.2219      1.00000
      6       2.2894     -0.02504
      7       3.8080     -0.00000
      8       4.5005     -0.00000
      9       4.7830     -0.00000
     10       6.9570     -0.00000
     11       7.4392      0.00000
     12       8.4971      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3482      1.00000
      2      -2.4016      1.00000
      3      -1.0418      1.00000
      4       0.3480      1.00000
      5       1.2219      1.00000
      6       2.2894     -0.02504
      7       3.8080     -0.00000
      8       4.5005     -0.00000
      9       4.7830     -0.00000
     10       6.9570     -0.00000
     11       7.4392      0.00000
     12       8.4971      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3482      1.00000
      2      -2.4016      1.00000
      3      -1.0418      1.00000
      4       0.3480      1.00000
      5       1.2219      1.00000
      6       2.2894     -0.02504
      7       3.8080     -0.00000
      8       4.5005     -0.00000
      9       4.7830     -0.00000
     10       6.9570     -0.00000
     11       7.4392      0.00000
     12       8.4971      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3482      1.00000
      2      -2.4016      1.00000
      3      -1.0418      1.00000
      4       0.3480      1.00000
      5       1.2219      1.00000
      6       2.2894     -0.02504
      7       3.8080     -0.00000
      8       4.5005     -0.00000
      9       4.7830     -0.00000
     10       6.9570     -0.00000
     11       7.4392      0.00000
     12       8.4971      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3482      1.00000
      2      -2.4016      1.00000
      3      -1.0418      1.00000
      4       0.3480      1.00000
      5       1.2219      1.00000
      6       2.2894     -0.02504
      7       3.8080     -0.00000
      8       4.5005     -0.00000
      9       4.7830     -0.00000
     10       6.9570     -0.00000
     11       7.4392      0.00000
     12       8.4971      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3482      1.00000
      2      -2.4016      1.00000
      3      -1.0418      1.00000
      4       0.3480      1.00000
      5       1.2219      1.00000
      6       2.2894     -0.02504
      7       3.8080     -0.00000
      8       4.5005     -0.00000
      9       4.7830     -0.00000
     10       6.9570     -0.00000
     11       7.4392      0.00000
     12       8.4971      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4184      1.00000
      2      -1.4184      1.00000
      3      -1.2355      1.00000
      4      -0.0134      1.00000
      5       0.8336      1.00000
      6       0.8345      1.00000
      7       3.6013     -0.00000
      8       3.6021     -0.00000
      9       3.9574     -0.00000
     10       7.2315     -0.00000
     11       7.2426     -0.00000
     12       7.2430     -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
  8.110  13.846   0.000  -0.002  -0.000   0.000  -0.004  -0.000
 13.846  23.633   0.000  -0.003  -0.000   0.000  -0.007  -0.000
  0.000   0.000   1.878   0.000   0.000   5.471   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.471
  0.000   0.000   5.471   0.000   0.000  15.794   0.000   0.000
 -0.004  -0.007   0.000   5.474   0.000   0.000  15.803   0.000
 -0.000  -0.000   0.000   0.000   5.471   0.000   0.000  15.794
 pseudopotential strength for first ion, spin component:           2
  8.108  13.843   0.000  -0.001  -0.000   0.000  -0.004  -0.000
 13.843  23.628   0.000  -0.002  -0.000   0.000  -0.006  -0.000
  0.000   0.000   1.878   0.000   0.000   5.469   0.000   0.000
 -0.001  -0.002   0.000   1.879   0.000   0.000   5.472   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.469
  0.000   0.000   5.469   0.000   0.000  15.789   0.000   0.000
 -0.004  -0.006   0.000   5.472   0.000   0.000  15.798   0.000
 -0.000  -0.000   0.000   0.000   5.469   0.000   0.000  15.789
 total augmentation occupancy for first ion, spin component:           1
117.992 -63.002  -0.000  -0.495   0.000   0.000   0.047  -0.000
-63.002  33.640   0.000   0.255  -0.000  -0.000  -0.023   0.000
 -0.000   0.000   2.081   0.000   0.000  -0.322  -0.000   0.000
 -0.495   0.255   0.000   1.554  -0.000  -0.000  -0.239   0.000
  0.000  -0.000   0.000  -0.000   2.081   0.000   0.000  -0.322
  0.000  -0.000  -0.322  -0.000   0.000   0.050   0.000  -0.000
  0.047  -0.023  -0.000  -0.239   0.000   0.000   0.037  -0.000
 -0.000   0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  2.381  -1.258   0.000  -0.174   0.000  -0.000   0.025  -0.000
 -1.258   0.665  -0.000   0.092  -0.000   0.000  -0.013   0.000
  0.000  -0.000   0.060  -0.000   0.000  -0.009   0.000  -0.000
 -0.174   0.092  -0.000   0.015   0.000   0.000  -0.002  -0.000
  0.000  -0.000   0.000   0.000   0.060  -0.000  -0.000  -0.009
 -0.000   0.000  -0.009   0.000  -0.000   0.001  -0.000   0.000
  0.025  -0.013   0.000  -0.002  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.009   0.000   0.000   0.001


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     39.3533: real time     39.6254
    FORNL :  cpu time      0.2620: real time      0.2661
    FORCOR:  cpu time      1.7609: real time      1.7711
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.258E-05 -.360E-05 0.115E+03   -.742E-13 -.425E-13 -.115E+03   -.293E-05 0.401E-05 -.417E+00
   0.532E-06 -.913E-06 -.434E-02   0.104E-12 0.620E-13 0.121E-02   -.145E-05 0.166E-05 0.132E-01
   -.570E-05 0.962E-05 -.115E+03   -.349E-13 -.200E-13 0.115E+03   0.573E-05 -.975E-05 0.441E+00
 -----------------------------------------------------------------------------------------------
   -.245E-05 0.542E-05 -.155E-01   -.554E-14 -.486E-15 0.000E+00   0.135E-05 -.408E-05 0.371E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000001      0.000840
      2.85746      1.64976      2.44174         0.000000      0.000001      0.002231
      0.00000      0.00000      4.88356         0.000001     -0.000000     -0.003071
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001      0.024115


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.01957144 eV

  energy  without entropy=       -8.02197713  energy(sigma->0) =       -8.02037334
 
 d Force = 0.3996679E-05[ 0.220E-05, 0.579E-05]  d Energy = 0.5379516E-05-0.138E-05
 d Force =-0.1377897E+00[-0.138E+00,-0.138E+00]  d Ewald  =-0.1377897E+00 0.161E-09


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


    POTLOK:  cpu time      1.7700: real time      1.7805


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.695E-06   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.7129
 eigenvalue spectrum of G is 10.7129


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    400.2640: real time    403.7329
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    47298. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1336. kBytes
   fftplans  :       3397. kBytes
   grid      :       2443. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:       2371. kBytes
   wavefun   :       5997. kBytes
   fock_wrk  :       1744. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    16188.611
                            User time (sec):    15293.194
                          System time (sec):      895.417
                         Elapsed time (sec):    16320.336
  
                   Maximum memory used (kb):      261924.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       185074
                          Major page faults:          136
                 Voluntary context switches:         3636
