 vasp.6.3.2 27Jun22 (build Jan 30 2023 11:23:05) complex                        
  
 executed on             LinuxIFC date 2023.02.14  11:16:29
 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 = 2
   NSW = 100
   EDIFFG = -0.005
   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:   11   11    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.031814653 -0.018368198  0.000000000     0.090909091  0.000000000  0.000000000
     0.000000000  0.036736397  0.000000000     0.000000000  0.090909091  0.000000000
     0.000000000  0.000000000  0.068183931     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.036736397  0.036736397  0.068183931

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     61 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.090909 -0.000000  0.000000      2.000000
  0.090909  0.090909  0.000000      2.000000
  0.000000  0.090909  0.000000      2.000000
  0.181818  0.000000  0.000000      2.000000
  0.181818  0.181818  0.000000      2.000000
  0.000000  0.181818  0.000000      2.000000
  0.272727 -0.000000  0.000000      2.000000
  0.272727  0.272727  0.000000      2.000000
  0.000000  0.272727  0.000000      2.000000
  0.363636  0.000000  0.000000      2.000000
  0.363636  0.363636  0.000000      2.000000
  0.000000  0.363636  0.000000      2.000000
  0.454545 -0.000000  0.000000      2.000000
  0.454545  0.454545  0.000000      2.000000
  0.000000  0.454545  0.000000      2.000000
  0.181818  0.090909  0.000000      2.000000
  0.090909  0.181818  0.000000      2.000000
 -0.090909  0.090909  0.000000      2.000000
  0.272727  0.090909  0.000000      2.000000
  0.181818  0.272727  0.000000      2.000000
 -0.090909  0.181818  0.000000      2.000000
  0.181818 -0.090909  0.000000      2.000000
 -0.090909 -0.272727  0.000000      2.000000
 -0.272727 -0.181818  0.000000      2.000000
  0.363636  0.090909  0.000000      2.000000
  0.272727  0.363636  0.000000      2.000000
 -0.090909  0.272727  0.000000      2.000000
  0.272727 -0.090909  0.000000      2.000000
 -0.090909 -0.363636  0.000000      2.000000
 -0.363636 -0.272727  0.000000      2.000000
  0.454545  0.090909  0.000000      2.000000
  0.363636  0.454545  0.000000      2.000000
 -0.090909  0.363636  0.000000      2.000000
  0.363636 -0.090909  0.000000      2.000000
 -0.090909 -0.454545  0.000000      2.000000
 -0.454545 -0.363636  0.000000      2.000000
 -0.454545  0.090909  0.000000      2.000000
  0.454545 -0.454545  0.000000      2.000000
 -0.090909  0.454545  0.000000      2.000000
  0.363636  0.181818  0.000000      2.000000
  0.181818  0.363636  0.000000      2.000000
 -0.181818  0.181818  0.000000      2.000000
  0.454545  0.181818  0.000000      2.000000
  0.272727  0.454545  0.000000      2.000000
 -0.181818  0.272727  0.000000      2.000000
  0.272727 -0.181818  0.000000      2.000000
 -0.181818 -0.454545  0.000000      2.000000
 -0.454545 -0.272727  0.000000      2.000000
 -0.454545  0.181818  0.000000      2.000000
  0.363636 -0.454545  0.000000      2.000000
 -0.181818  0.363636  0.000000      2.000000
  0.363636 -0.181818  0.000000      2.000000
 -0.181818  0.454545  0.000000      2.000000
  0.454545 -0.363636  0.000000      2.000000
 -0.454545  0.272727  0.000000      2.000000
  0.272727 -0.454545  0.000000      2.000000
 -0.272727  0.272727  0.000000      2.000000
 -0.363636  0.272727  0.000000      2.000000
  0.363636 -0.363636  0.000000      2.000000
 -0.272727  0.363636  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.031815 -0.018368  0.000000      2.000000
  0.031815  0.018368  0.000000      2.000000
  0.000000  0.036736  0.000000      2.000000
  0.063629 -0.036736  0.000000      2.000000
  0.063629  0.036736  0.000000      2.000000
  0.000000  0.073473  0.000000      2.000000
  0.095444 -0.055105  0.000000      2.000000
  0.095444  0.055105  0.000000      2.000000
  0.000000  0.110209  0.000000      2.000000
  0.127259 -0.073473  0.000000      2.000000
  0.127259  0.073473  0.000000      2.000000
  0.000000  0.146946  0.000000      2.000000
  0.159073 -0.091841  0.000000      2.000000
  0.159073  0.091841  0.000000      2.000000
  0.000000  0.183682  0.000000      2.000000
  0.063629  0.000000  0.000000      2.000000
  0.031815  0.055105  0.000000      2.000000
 -0.031815  0.055105  0.000000      2.000000
  0.095444 -0.018368  0.000000      2.000000
  0.063629  0.073473  0.000000      2.000000
 -0.031815  0.091841  0.000000      2.000000
  0.063629 -0.073473  0.000000      2.000000
 -0.031815 -0.091841  0.000000      2.000000
 -0.095444 -0.018368  0.000000      2.000000
  0.127259 -0.036736  0.000000      2.000000
  0.095444  0.091841  0.000000      2.000000
 -0.031815  0.128577  0.000000      2.000000
  0.095444 -0.091841  0.000000      2.000000
 -0.031815 -0.128577  0.000000      2.000000
 -0.127259 -0.036736  0.000000      2.000000
  0.159073 -0.055105  0.000000      2.000000
  0.127259  0.110209  0.000000      2.000000
 -0.031815  0.165314  0.000000      2.000000
  0.127259 -0.110209  0.000000      2.000000
 -0.031815 -0.165314  0.000000      2.000000
 -0.159073 -0.055105  0.000000      2.000000
 -0.159073  0.128577  0.000000      2.000000
  0.159073 -0.275523  0.000000      2.000000
 -0.031815  0.202050  0.000000      2.000000
  0.127259 -0.000000  0.000000      2.000000
  0.063629  0.110209  0.000000      2.000000
 -0.063629  0.110209  0.000000      2.000000
  0.159073 -0.018368  0.000000      2.000000
  0.095444  0.128577  0.000000      2.000000
 -0.063629  0.146946  0.000000      2.000000
  0.095444 -0.128577  0.000000      2.000000
 -0.063629 -0.146946  0.000000      2.000000
 -0.159073 -0.018368  0.000000      2.000000
 -0.159073  0.165314  0.000000      2.000000
  0.127259 -0.257155  0.000000      2.000000
 -0.063629  0.183682  0.000000      2.000000
  0.127259 -0.146946  0.000000      2.000000
 -0.063629  0.220418  0.000000      2.000000
  0.159073 -0.238787  0.000000      2.000000
 -0.159073  0.202050  0.000000      2.000000
  0.095444 -0.238787  0.000000      2.000000
 -0.095444  0.165314  0.000000      2.000000
 -0.127259  0.183682  0.000000      2.000000
  0.127259 -0.220418  0.000000      2.000000
 -0.095444  0.202050  0.000000      2.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found    121 k-points in 1st BZ
 the following    121 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.00826446   1 t-inv F
  0.090909 -0.000000  0.000000    0.00826446   2 t-inv F
  0.090909  0.090909  0.000000    0.00826446   3 t-inv F
  0.000000  0.090909  0.000000    0.00826446   4 t-inv F
  0.181818  0.000000  0.000000    0.00826446   5 t-inv F
  0.181818  0.181818  0.000000    0.00826446   6 t-inv F
  0.000000  0.181818  0.000000    0.00826446   7 t-inv F
  0.272727 -0.000000  0.000000    0.00826446   8 t-inv F
  0.272727  0.272727  0.000000    0.00826446   9 t-inv F
  0.000000  0.272727  0.000000    0.00826446  10 t-inv F
  0.363636  0.000000  0.000000    0.00826446  11 t-inv F
  0.363636  0.363636  0.000000    0.00826446  12 t-inv F
  0.000000  0.363636  0.000000    0.00826446  13 t-inv F
  0.454545 -0.000000  0.000000    0.00826446  14 t-inv F
  0.454545  0.454545  0.000000    0.00826446  15 t-inv F
  0.000000  0.454545  0.000000    0.00826446  16 t-inv F
  0.181818  0.090909  0.000000    0.00826446  17 t-inv F
  0.090909  0.181818  0.000000    0.00826446  18 t-inv F
 -0.090909  0.090909  0.000000    0.00826446  19 t-inv F
  0.272727  0.090909  0.000000    0.00826446  20 t-inv F
  0.181818  0.272727  0.000000    0.00826446  21 t-inv F
 -0.090909  0.181818  0.000000    0.00826446  22 t-inv F
  0.181818 -0.090909  0.000000    0.00826446  23 t-inv F
 -0.090909 -0.272727  0.000000    0.00826446  24 t-inv F
 -0.272727 -0.181818  0.000000    0.00826446  25 t-inv F
  0.363636  0.090909  0.000000    0.00826446  26 t-inv F
  0.272727  0.363636  0.000000    0.00826446  27 t-inv F
 -0.090909  0.272727  0.000000    0.00826446  28 t-inv F
  0.272727 -0.090909  0.000000    0.00826446  29 t-inv F
 -0.090909 -0.363636  0.000000    0.00826446  30 t-inv F
 -0.363636 -0.272727  0.000000    0.00826446  31 t-inv F
  0.454545  0.090909  0.000000    0.00826446  32 t-inv F
  0.363636  0.454545  0.000000    0.00826446  33 t-inv F
 -0.090909  0.363636  0.000000    0.00826446  34 t-inv F
  0.363636 -0.090909  0.000000    0.00826446  35 t-inv F
 -0.090909 -0.454545  0.000000    0.00826446  36 t-inv F
 -0.454545 -0.363636  0.000000    0.00826446  37 t-inv F
 -0.454545  0.090909  0.000000    0.00826446  38 t-inv F
  0.454545 -0.454545  0.000000    0.00826446  39 t-inv F
 -0.090909  0.454545  0.000000    0.00826446  40 t-inv F
  0.363636  0.181818  0.000000    0.00826446  41 t-inv F
  0.181818  0.363636  0.000000    0.00826446  42 t-inv F
 -0.181818  0.181818  0.000000    0.00826446  43 t-inv F
  0.454545  0.181818  0.000000    0.00826446  44 t-inv F
  0.272727  0.454545  0.000000    0.00826446  45 t-inv F
 -0.181818  0.272727  0.000000    0.00826446  46 t-inv F
  0.272727 -0.181818  0.000000    0.00826446  47 t-inv F
 -0.181818 -0.454545  0.000000    0.00826446  48 t-inv F
 -0.454545 -0.272727  0.000000    0.00826446  49 t-inv F
 -0.454545  0.181818  0.000000    0.00826446  50 t-inv F
  0.363636 -0.454545  0.000000    0.00826446  51 t-inv F
 -0.181818  0.363636  0.000000    0.00826446  52 t-inv F
  0.363636 -0.181818  0.000000    0.00826446  53 t-inv F
 -0.181818  0.454545  0.000000    0.00826446  54 t-inv F
  0.454545 -0.363636  0.000000    0.00826446  55 t-inv F
 -0.454545  0.272727  0.000000    0.00826446  56 t-inv F
  0.272727 -0.454545  0.000000    0.00826446  57 t-inv F
 -0.272727  0.272727  0.000000    0.00826446  58 t-inv F
 -0.363636  0.272727  0.000000    0.00826446  59 t-inv F
  0.363636 -0.363636  0.000000    0.00826446  60 t-inv F
 -0.272727  0.363636  0.000000    0.00826446  61 t-inv F
 -0.090909  0.000000  0.000000    0.00826446   2 t-inv T
 -0.090909 -0.090909  0.000000    0.00826446   3 t-inv T
  0.000000 -0.090909  0.000000    0.00826446   4 t-inv T
 -0.181818 -0.000000  0.000000    0.00826446   5 t-inv T
 -0.181818 -0.181818  0.000000    0.00826446   6 t-inv T
  0.000000 -0.181818  0.000000    0.00826446   7 t-inv T
 -0.272727  0.000000  0.000000    0.00826446   8 t-inv T
 -0.272727 -0.272727  0.000000    0.00826446   9 t-inv T
  0.000000 -0.272727  0.000000    0.00826446  10 t-inv T
 -0.363636  0.000000  0.000000    0.00826446  11 t-inv T
 -0.363636 -0.363636  0.000000    0.00826446  12 t-inv T
  0.000000 -0.363636  0.000000    0.00826446  13 t-inv T
 -0.454545  0.000000  0.000000    0.00826446  14 t-inv T
 -0.454545 -0.454545  0.000000    0.00826446  15 t-inv T
  0.000000 -0.454545  0.000000    0.00826446  16 t-inv T
 -0.181818 -0.090909  0.000000    0.00826446  17 t-inv T
 -0.090909 -0.181818  0.000000    0.00826446  18 t-inv T
  0.090909 -0.090909  0.000000    0.00826446  19 t-inv T
 -0.272727 -0.090909  0.000000    0.00826446  20 t-inv T
 -0.181818 -0.272727  0.000000    0.00826446  21 t-inv T
  0.090909 -0.181818  0.000000    0.00826446  22 t-inv T
 -0.181818  0.090909  0.000000    0.00826446  23 t-inv T
  0.090909  0.272727  0.000000    0.00826446  24 t-inv T
  0.272727  0.181818  0.000000    0.00826446  25 t-inv T
 -0.363636 -0.090909  0.000000    0.00826446  26 t-inv T
 -0.272727 -0.363636  0.000000    0.00826446  27 t-inv T
  0.090909 -0.272727  0.000000    0.00826446  28 t-inv T
 -0.272727  0.090909  0.000000    0.00826446  29 t-inv T
  0.090909  0.363636  0.000000    0.00826446  30 t-inv T
  0.363636  0.272727  0.000000    0.00826446  31 t-inv T
 -0.454545 -0.090909  0.000000    0.00826446  32 t-inv T
 -0.363636 -0.454545  0.000000    0.00826446  33 t-inv T
  0.090909 -0.363636  0.000000    0.00826446  34 t-inv T
 -0.363636  0.090909  0.000000    0.00826446  35 t-inv T
  0.090909  0.454545  0.000000    0.00826446  36 t-inv T
  0.454545  0.363636  0.000000    0.00826446  37 t-inv T
  0.454545 -0.090909  0.000000    0.00826446  38 t-inv T
 -0.454545  0.454545  0.000000    0.00826446  39 t-inv T
  0.090909 -0.454545  0.000000    0.00826446  40 t-inv T
 -0.363636 -0.181818  0.000000    0.00826446  41 t-inv T
 -0.181818 -0.363636  0.000000    0.00826446  42 t-inv T
  0.181818 -0.181818  0.000000    0.00826446  43 t-inv T
 -0.454545 -0.181818  0.000000    0.00826446  44 t-inv T
 -0.272727 -0.454545  0.000000    0.00826446  45 t-inv T
  0.181818 -0.272727  0.000000    0.00826446  46 t-inv T
 -0.272727  0.181818  0.000000    0.00826446  47 t-inv T
  0.181818  0.454545  0.000000    0.00826446  48 t-inv T
  0.454545  0.272727  0.000000    0.00826446  49 t-inv T
  0.454545 -0.181818  0.000000    0.00826446  50 t-inv T
 -0.363636  0.454545  0.000000    0.00826446  51 t-inv T
  0.181818 -0.363636  0.000000    0.00826446  52 t-inv T
 -0.363636  0.181818  0.000000    0.00826446  53 t-inv T
  0.181818 -0.454545  0.000000    0.00826446  54 t-inv T
 -0.454545  0.363636  0.000000    0.00826446  55 t-inv T
  0.454545 -0.272727  0.000000    0.00826446  56 t-inv T
 -0.272727  0.454545  0.000000    0.00826446  57 t-inv T
  0.272727 -0.272727  0.000000    0.00826446  58 t-inv T
  0.363636 -0.272727  0.000000    0.00826446  59 t-inv T
 -0.363636  0.363636  0.000000    0.00826446  60 t-inv T
  0.272727 -0.363636  0.000000    0.00826446  61 t-inv T


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




 Dimension of arrays:
   k-points           NKPTS =     61   k-points in BZ     NKDIM =    121   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=  14609
   dimension x,y,z NGX =    20 NGY =   20 NGZ =   96
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  192
   support grid    NGXF=    40 NGYF=   40 NGZF=  192
   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 =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    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



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


 conjugate gradient 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       0.008
   0.03181465 -0.01836820  0.00000000       0.017
   0.03181465  0.01836820  0.00000000       0.017
   0.00000000  0.03673640  0.00000000       0.017
   0.06362931 -0.03673640  0.00000000       0.017
   0.06362931  0.03673640  0.00000000       0.017
   0.00000000  0.07347279  0.00000000       0.017
   0.09544396 -0.05510460  0.00000000       0.017
   0.09544396  0.05510460  0.00000000       0.017
   0.00000000  0.11020919  0.00000000       0.017
   0.12725861 -0.07347279  0.00000000       0.017
   0.12725861  0.07347279  0.00000000       0.017
   0.00000000  0.14694559  0.00000000       0.017
   0.15907326 -0.09184099  0.00000000       0.017
   0.15907326  0.09184099  0.00000000       0.017
   0.00000000  0.18368198  0.00000000       0.017
   0.06362931  0.00000000  0.00000000       0.017
   0.03181465  0.05510460  0.00000000       0.017
  -0.03181465  0.05510460  0.00000000       0.017
   0.09544396 -0.01836820  0.00000000       0.017
   0.06362931  0.07347279  0.00000000       0.017
  -0.03181465  0.09184099  0.00000000       0.017
   0.06362931 -0.07347279  0.00000000       0.017
  -0.03181465 -0.09184099  0.00000000       0.017
  -0.09544396 -0.01836820  0.00000000       0.017
   0.12725861 -0.03673640  0.00000000       0.017
   0.09544396  0.09184099  0.00000000       0.017
  -0.03181465  0.12857739  0.00000000       0.017
   0.09544396 -0.09184099  0.00000000       0.017
  -0.03181465 -0.12857739  0.00000000       0.017
  -0.12725861 -0.03673640  0.00000000       0.017
   0.15907326 -0.05510460  0.00000000       0.017
   0.12725861  0.11020919  0.00000000       0.017
  -0.03181465  0.16531379  0.00000000       0.017
   0.12725861 -0.11020919  0.00000000       0.017
  -0.03181465 -0.16531379  0.00000000       0.017
  -0.15907326 -0.05510460  0.00000000       0.017
  -0.15907326  0.12857739  0.00000000       0.017
   0.15907326 -0.27552298  0.00000000       0.017
  -0.03181465  0.20205018  0.00000000       0.017
   0.12725861 -0.00000000  0.00000000       0.017
   0.06362931  0.11020919  0.00000000       0.017
  -0.06362931  0.11020919  0.00000000       0.017
   0.15907326 -0.01836820  0.00000000       0.017
   0.09544396  0.12857739  0.00000000       0.017
  -0.06362931  0.14694559  0.00000000       0.017
   0.09544396 -0.12857739  0.00000000       0.017
  -0.06362931 -0.14694559  0.00000000       0.017
  -0.15907326 -0.01836820  0.00000000       0.017
  -0.15907326  0.16531379  0.00000000       0.017
   0.12725861 -0.25715478  0.00000000       0.017
  -0.06362931  0.18368198  0.00000000       0.017
   0.12725861 -0.14694559  0.00000000       0.017
  -0.06362931  0.22041838  0.00000000       0.017
   0.15907326 -0.23878658  0.00000000       0.017
  -0.15907326  0.20205018  0.00000000       0.017
   0.09544396 -0.23878658  0.00000000       0.017
  -0.09544396  0.16531379  0.00000000       0.017
  -0.12725861  0.18368198  0.00000000       0.017
   0.12725861 -0.22041838  0.00000000       0.017
  -0.09544396  0.20205018  0.00000000       0.017
 
 k-points in reciprocal lattice and weights: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.008
   0.09090909 -0.00000000  0.00000000       0.017
   0.09090909  0.09090909  0.00000000       0.017
   0.00000000  0.09090909  0.00000000       0.017
   0.18181818  0.00000000  0.00000000       0.017
   0.18181818  0.18181818  0.00000000       0.017
   0.00000000  0.18181818  0.00000000       0.017
   0.27272727 -0.00000000  0.00000000       0.017
   0.27272727  0.27272727  0.00000000       0.017
   0.00000000  0.27272727  0.00000000       0.017
   0.36363636  0.00000000  0.00000000       0.017
   0.36363636  0.36363636  0.00000000       0.017
   0.00000000  0.36363636  0.00000000       0.017
   0.45454545 -0.00000000  0.00000000       0.017
   0.45454545  0.45454545  0.00000000       0.017
   0.00000000  0.45454545  0.00000000       0.017
   0.18181818  0.09090909  0.00000000       0.017
   0.09090909  0.18181818  0.00000000       0.017
  -0.09090909  0.09090909  0.00000000       0.017
   0.27272727  0.09090909  0.00000000       0.017
   0.18181818  0.27272727  0.00000000       0.017
  -0.09090909  0.18181818  0.00000000       0.017
   0.18181818 -0.09090909  0.00000000       0.017
  -0.09090909 -0.27272727  0.00000000       0.017
  -0.27272727 -0.18181818  0.00000000       0.017
   0.36363636  0.09090909  0.00000000       0.017
   0.27272727  0.36363636  0.00000000       0.017
  -0.09090909  0.27272727  0.00000000       0.017
   0.27272727 -0.09090909  0.00000000       0.017
  -0.09090909 -0.36363636  0.00000000       0.017
  -0.36363636 -0.27272727  0.00000000       0.017
   0.45454545  0.09090909  0.00000000       0.017
   0.36363636  0.45454545  0.00000000       0.017
  -0.09090909  0.36363636  0.00000000       0.017
   0.36363636 -0.09090909  0.00000000       0.017
  -0.09090909 -0.45454545  0.00000000       0.017
  -0.45454545 -0.36363636  0.00000000       0.017
  -0.45454545  0.09090909  0.00000000       0.017
   0.45454545 -0.45454545  0.00000000       0.017
  -0.09090909  0.45454545  0.00000000       0.017
   0.36363636  0.18181818  0.00000000       0.017
   0.18181818  0.36363636  0.00000000       0.017
  -0.18181818  0.18181818  0.00000000       0.017
   0.45454545  0.18181818  0.00000000       0.017
   0.27272727  0.45454545  0.00000000       0.017
  -0.18181818  0.27272727  0.00000000       0.017
   0.27272727 -0.18181818  0.00000000       0.017
  -0.18181818 -0.45454545  0.00000000       0.017
  -0.45454545 -0.27272727  0.00000000       0.017
  -0.45454545  0.18181818  0.00000000       0.017
   0.36363636 -0.45454545  0.00000000       0.017
  -0.18181818  0.36363636  0.00000000       0.017
   0.36363636 -0.18181818  0.00000000       0.017
  -0.18181818  0.45454545  0.00000000       0.017
   0.45454545 -0.36363636  0.00000000       0.017
  -0.45454545  0.27272727  0.00000000       0.017
   0.27272727 -0.45454545  0.00000000       0.017
  -0.27272727  0.27272727  0.00000000       0.017
  -0.36363636  0.27272727  0.00000000       0.017
   0.36363636 -0.36363636  0.00000000       0.017
  -0.27272727  0.36363636  0.00000000       0.017
 
 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 :   0.0909-0.0000 0.0000  plane waves:    1894
 k-point   3 :   0.0909 0.0909 0.0000  plane waves:    1894
 k-point   4 :   0.0000 0.0909 0.0000  plane waves:    1894
 k-point   5 :   0.1818 0.0000 0.0000  plane waves:    1908
 k-point   6 :   0.1818 0.1818 0.0000  plane waves:    1908
 k-point   7 :   0.0000 0.1818 0.0000  plane waves:    1908
 k-point   8 :   0.2727-0.0000 0.0000  plane waves:    1888
 k-point   9 :   0.2727 0.2727 0.0000  plane waves:    1888
 k-point  10 :   0.0000 0.2727 0.0000  plane waves:    1888
 k-point  11 :   0.3636 0.0000 0.0000  plane waves:    1894
 k-point  12 :   0.3636 0.3636 0.0000  plane waves:    1894
 k-point  13 :   0.0000 0.3636 0.0000  plane waves:    1894
 k-point  14 :   0.4545-0.0000 0.0000  plane waves:    1882
 k-point  15 :   0.4545 0.4545 0.0000  plane waves:    1882
 k-point  16 :   0.0000 0.4545 0.0000  plane waves:    1882
 k-point  17 :   0.1818 0.0909 0.0000  plane waves:    1897
 k-point  18 :   0.0909 0.1818 0.0000  plane waves:    1897
 k-point  19 :  -0.0909 0.0909 0.0000  plane waves:    1897
 k-point  20 :   0.2727 0.0909 0.0000  plane waves:    1886
 k-point  21 :   0.1818 0.2727 0.0000  plane waves:    1886
 k-point  22 :  -0.0909 0.1818 0.0000  plane waves:    1886
 k-point  23 :   0.1818-0.0909 0.0000  plane waves:    1886
 k-point  24 :  -0.0909-0.2727 0.0000  plane waves:    1886
 k-point  25 :  -0.2727-0.1818 0.0000  plane waves:    1886
 k-point  26 :   0.3636 0.0909 0.0000  plane waves:    1880
 k-point  27 :   0.2727 0.3636 0.0000  plane waves:    1880
 k-point  28 :  -0.0909 0.2727 0.0000  plane waves:    1880
 k-point  29 :   0.2727-0.0909 0.0000  plane waves:    1880
 k-point  30 :  -0.0909-0.3636 0.0000  plane waves:    1880
 k-point  31 :  -0.3636-0.2727 0.0000  plane waves:    1880
 k-point  32 :   0.4545 0.0909 0.0000  plane waves:    1871
 k-point  33 :   0.3636 0.4545 0.0000  plane waves:    1871
 k-point  34 :  -0.0909 0.3636 0.0000  plane waves:    1871
 k-point  35 :   0.3636-0.0909 0.0000  plane waves:    1871
 k-point  36 :  -0.0909-0.4545 0.0000  plane waves:    1871
 k-point  37 :  -0.4545-0.3636 0.0000  plane waves:    1871
 k-point  38 :  -0.4545 0.0909 0.0000  plane waves:    1882
 k-point  39 :   0.4545-0.4545 0.0000  plane waves:    1882
 k-point  40 :  -0.0909 0.4545 0.0000  plane waves:    1882
 k-point  41 :   0.3636 0.1818 0.0000  plane waves:    1877
 k-point  42 :   0.1818 0.3636 0.0000  plane waves:    1877
 k-point  43 :  -0.1818 0.1818 0.0000  plane waves:    1877
 k-point  44 :   0.4545 0.1818 0.0000  plane waves:    1888
 k-point  45 :   0.2727 0.4545 0.0000  plane waves:    1888
 k-point  46 :  -0.1818 0.2727 0.0000  plane waves:    1888
 k-point  47 :   0.2727-0.1818 0.0000  plane waves:    1888
 k-point  48 :  -0.1818-0.4545 0.0000  plane waves:    1888
 k-point  49 :  -0.4545-0.2727 0.0000  plane waves:    1888
 k-point  50 :  -0.4545 0.1818 0.0000  plane waves:    1885
 k-point  51 :   0.3636-0.4545 0.0000  plane waves:    1885
 k-point  52 :  -0.1818 0.3636 0.0000  plane waves:    1885
 k-point  53 :   0.3636-0.1818 0.0000  plane waves:    1885
 k-point  54 :  -0.1818 0.4545 0.0000  plane waves:    1885
 k-point  55 :   0.4545-0.3636 0.0000  plane waves:    1885
 k-point  56 :  -0.4545 0.2727 0.0000  plane waves:    1871
 k-point  57 :   0.2727-0.4545 0.0000  plane waves:    1871
 k-point  58 :  -0.2727 0.2727 0.0000  plane waves:    1871
 k-point  59 :  -0.3636 0.2727 0.0000  plane waves:    1858
 k-point  60 :   0.3636-0.3636 0.0000  plane waves:    1858
 k-point  61 :  -0.2727 0.3636 0.0000  plane waves:    1858

 maximum and minimum number of plane-waves per node :       486      455

 maximum number of plane-waves:      1908
 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    44697. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1960. kBytes
   fftplans  :       1271. kBytes
   grid      :       2443. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        160. kBytes
   wavefun   :       8853. kBytes
 
     INWAV:  cpu time      0.2572: real time      0.2580
 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         1168 (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      0.0014: real time      0.0014


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


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time      0.7077: real time      0.7100
    SETDIJ:  cpu time      0.8256: real time      0.8272
    TRIAL :  cpu time    107.1210: real time    107.5332
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0711: real time      0.0713
    --------------------------------------------
      LOOP:  cpu time    108.7287: real time    109.1794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7544124E+01  (-0.9221335E-01)
 number of electron       9.0000000 magnetization      -0.0000003
 augmentation part       -0.1306893 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.92986256
  -exchange      EXHF   =        19.66438422
  -V(xc)+E(xc)   XCENC  =       -50.30864810
  PAW double counting   =       248.06904901     -187.50892441
  entropy T*S    EENTRO =         0.00087273
  eigenvalues    EBANDS =       -31.82801874
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54412397 eV

  energy without entropy =       -7.54499670  energy(sigma->0) =       -7.54441488
  exchange ACFDT corr.  =        -0.00039782  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3321: real time      0.3332
    SETDIJ:  cpu time      0.7725: real time      0.7740
    TRIAL :  cpu time    106.2444: real time    106.6879
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.0704: real time      0.0707
    --------------------------------------------
      LOOP:  cpu time    107.4216: real time    107.8680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8578841E-01  (-0.1174456E+00)
 number of electron       9.0000000 magnetization      -0.0000004
 augmentation part       -0.1139313 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.72536199
  -exchange      EXHF   =        19.66325384
  -V(xc)+E(xc)   XCENC  =       -50.29453612
  PAW double counting   =       363.73798043     -303.16652495
  entropy T*S    EENTRO =         0.00041373
  eigenvalues    EBANDS =       -32.14227846
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.62991238 eV

  energy without entropy =       -7.63032612  energy(sigma->0) =       -7.63005030
  exchange ACFDT corr.  =        -0.00049737  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3327: real time      0.3340
    SETDIJ:  cpu time      0.7701: real time      0.7716
    TRIAL :  cpu time    106.5786: real time    106.9814
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.0643: real time      0.0645
    --------------------------------------------
      LOOP:  cpu time    107.7478: real time    108.1536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1056206E+00  (-0.1064235E+00)
 number of electron       9.0000000 magnetization      -0.0000005
 augmentation part       -0.0964515 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.48723040
  -exchange      EXHF   =        19.66362798
  -V(xc)+E(xc)   XCENC  =       -50.27546845
  PAW double counting   =       717.49832916     -656.91269367
  entropy T*S    EENTRO =        -0.00003784
  eigenvalues    EBANDS =       -32.51919343
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.73553294 eV

  energy without entropy =       -7.73549510  energy(sigma->0) =       -7.73552033
  exchange ACFDT corr.  =        -0.00067329  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3292: real time      0.3303
    SETDIJ:  cpu time      0.7715: real time      0.7730
    TRIAL :  cpu time    106.7316: real time    107.1515
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0691: real time      0.0694
    --------------------------------------------
      LOOP:  cpu time    107.9035: real time    108.3263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9536294E-01  (-0.8899595E-01)
 number of electron       9.0000000 magnetization      -0.0000005
 augmentation part       -0.0803593 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.34124253
  -exchange      EXHF   =        19.66710200
  -V(xc)+E(xc)   XCENC  =       -50.25806339
  PAW double counting   =      1564.12535458    -1503.52845520
  entropy T*S    EENTRO =        -0.00042724
  eigenvalues    EBANDS =       -32.79223564
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.83089588 eV

  energy without entropy =       -7.83046863  energy(sigma->0) =       -7.83075346
  exchange ACFDT corr.  =        -0.00082593  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3282: real time      0.3293
    SETDIJ:  cpu time      0.7705: real time      0.7719
    TRIAL :  cpu time    106.3572: real time    106.7800
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0724: real time      0.0727
    --------------------------------------------
      LOOP:  cpu time    107.5305: real time    107.9561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8068009E-01  (-0.7423363E-01)
 number of electron       9.0000000 magnetization      -0.0000006
 augmentation part       -0.0662604 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.32893231
  -exchange      EXHF   =        19.67290591
  -V(xc)+E(xc)   XCENC  =       -50.24614538
  PAW double counting   =      3216.79477189    -3156.19235738
  entropy T*S    EENTRO =        -0.00073803
  eigenvalues    EBANDS =       -32.90807360
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.91157597 eV

  energy without entropy =       -7.91083794  energy(sigma->0) =       -7.91132996
  exchange ACFDT corr.  =        -0.00096358  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3290: real time      0.3301
    SETDIJ:  cpu time      0.7703: real time      0.7717
    TRIAL :  cpu time    106.3500: real time    106.7722
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0744: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time    107.5259: real time    107.9509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6762013E-01  (-0.6050197E-01)
 number of electron       9.0000000 magnetization      -0.0000006
 augmentation part       -0.0539449 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.41230291
  -exchange      EXHF   =        19.67871678
  -V(xc)+E(xc)   XCENC  =       -50.24065953
  PAW double counting   =      5951.75875931    -5891.15663452
  entropy T*S    EENTRO =        -0.00097379
  eigenvalues    EBANDS =       -32.90301933
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.97919610 eV

  energy without entropy =       -7.97822230  energy(sigma->0) =       -7.97887150
  exchange ACFDT corr.  =        -0.00107362  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3293: real time      0.3303
    SETDIJ:  cpu time      0.7720: real time      0.7733
    TRIAL :  cpu time    103.4470: real time    103.8668
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0707: real time      0.0709
    --------------------------------------------
      LOOP:  cpu time    104.6211: real time    105.0435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5465425E-01  (-0.4661778E-01)
 number of electron       9.0000000 magnetization      -0.0000006
 augmentation part       -0.0429807 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.52151001
  -exchange      EXHF   =        19.68250583
  -V(xc)+E(xc)   XCENC  =       -50.24021966
  PAW double counting   =      9967.74080145    -9907.14316231
  entropy T*S    EENTRO =        -0.00114595
  eigenvalues    EBANDS =       -32.84797399
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03385035 eV

  energy without entropy =       -8.03270440  energy(sigma->0) =       -8.03346837
  exchange ACFDT corr.  =        -0.00115781  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3292: real time      0.3302
    SETDIJ:  cpu time      0.7732: real time      0.7746
    TRIAL :  cpu time    103.6183: real time    104.0253
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0603: real time      0.0606
    --------------------------------------------
      LOOP:  cpu time    104.7831: real time    105.1928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4151277E-01  (-0.3365922E-01)
 number of electron       9.0000000 magnetization      -0.0000007
 augmentation part       -0.0331131 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.60182363
  -exchange      EXHF   =        19.68373060
  -V(xc)+E(xc)   XCENC  =       -50.24231787
  PAW double counting   =     15388.94588556   -15328.35427971
  entropy T*S    EENTRO =        -0.00126920
  eigenvalues    EBANDS =       -32.80209424
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07536312 eV

  energy without entropy =       -8.07409392  energy(sigma->0) =       -8.07494005
  exchange ACFDT corr.  =        -0.00121896  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3294: real time      0.3305
    SETDIJ:  cpu time      0.7714: real time      0.7728
    TRIAL :  cpu time    103.7323: real time    104.1400
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0602: real time      0.0605
    --------------------------------------------
      LOOP:  cpu time    104.8953: real time    105.3057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2950704E-01  (-0.2265416E-01)
 number of electron       9.0000000 magnetization      -0.0000007
 augmentation part       -0.0244303 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.63652823
  -exchange      EXHF   =        19.68328492
  -V(xc)+E(xc)   XCENC  =       -50.24461955
  PAW double counting   =     22216.80416708   -22156.21819354
  entropy T*S    EENTRO =        -0.00135785
  eigenvalues    EBANDS =       -32.78839377
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.10487015 eV

  energy without entropy =       -8.10351230  energy(sigma->0) =       -8.10441754
  exchange ACFDT corr.  =        -0.00126167  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3276: real time      0.3287
    SETDIJ:  cpu time      0.7713: real time      0.7727
    TRIAL :  cpu time    103.0162: real time    103.4176
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0597: real time      0.0600
    --------------------------------------------
      LOOP:  cpu time    104.1770: real time    104.5810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1950285E-01  (-0.1395918E-01)
 number of electron       9.0000000 magnetization      -0.0000007
 augmentation part       -0.0172255 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.64321149
  -exchange      EXHF   =        19.68256801
  -V(xc)+E(xc)   XCENC  =       -50.24587289
  PAW double counting   =     30158.77711911   -30098.19529660
  entropy T*S    EENTRO =        -0.00142200
  eigenvalues    EBANDS =       -32.79500343
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.12437300 eV

  energy without entropy =       -8.12295100  energy(sigma->0) =       -8.12389900
  exchange ACFDT corr.  =        -0.00129127  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3286: real time      0.3297
    SETDIJ:  cpu time      0.7751: real time      0.7765
    TRIAL :  cpu time    103.6231: real time    104.0303
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0601: real time      0.0603
    --------------------------------------------
      LOOP:  cpu time    104.7889: real time    105.1988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1174208E-01  (-0.7697101E-02)
 number of electron       9.0000000 magnetization      -0.0000008
 augmentation part       -0.0117005 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.64835140
  -exchange      EXHF   =        19.68241638
  -V(xc)+E(xc)   XCENC  =       -50.24611172
  PAW double counting   =     38516.65092081   -38456.07199713
  entropy T*S    EENTRO =        -0.00146831
  eigenvalues    EBANDS =       -32.79825215
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13611507 eV

  energy without entropy =       -8.13464676  energy(sigma->0) =       -8.13562564
  exchange ACFDT corr.  =        -0.00131190  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3287: real time      0.3298
    SETDIJ:  cpu time      0.7719: real time      0.7733
    TRIAL :  cpu time    103.5762: real time    103.9836
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0625: real time      0.0627
    --------------------------------------------
      LOOP:  cpu time    104.7414: real time    105.1516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6294984E-02  (-0.3754607E-02)
 number of electron       9.0000000 magnetization      -0.0000008
 augmentation part       -0.0077905 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.66246340
  -exchange      EXHF   =        19.68277223
  -V(xc)+E(xc)   XCENC  =       -50.24604205
  PAW double counting   =     46362.73033510   -46302.15361562
  entropy T*S    EENTRO =        -0.00150112
  eigenvalues    EBANDS =       -32.78861015
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14241006 eV

  energy without entropy =       -8.14090894  energy(sigma->0) =       -8.14190969
  exchange ACFDT corr.  =        -0.00132623  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3278: real time      0.3289
    SETDIJ:  cpu time      0.7732: real time      0.7746
    TRIAL :  cpu time    103.5768: real time    103.9811
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0630: real time      0.0633
    --------------------------------------------
      LOOP:  cpu time    104.7430: real time    105.1500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2965688E-02  (-0.1602219E-02)
 number of electron       9.0000000 magnetization      -0.0000008
 augmentation part       -0.0052259 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.67976331
  -exchange      EXHF   =        19.68321566
  -V(xc)+E(xc)   XCENC  =       -50.24621222
  PAW double counting   =     52928.43985854   -52867.86514116
  entropy T*S    EENTRO =        -0.00152408
  eigenvalues    EBANDS =       -32.77251427
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14537575 eV

  energy without entropy =       -8.14385167  energy(sigma->0) =       -8.14486772
  exchange ACFDT corr.  =        -0.00133595  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3284: real time      0.3295
    SETDIJ:  cpu time      0.7726: real time      0.7741
    TRIAL :  cpu time    103.7436: real time    104.1473
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0628: real time      0.0630
    --------------------------------------------
      LOOP:  cpu time    104.9095: real time    105.3159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1208625E-02  (-0.5913049E-03)
 number of electron       9.0000000 magnetization      -0.0000008
 augmentation part       -0.0036678 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.69229951
  -exchange      EXHF   =        19.68350616
  -V(xc)+E(xc)   XCENC  =       -50.24667407
  PAW double counting   =     57846.37894855   -57785.80583487
  entropy T*S    EENTRO =        -0.00154034
  eigenvalues    EBANDS =       -32.75938869
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14658437 eV

  energy without entropy =       -8.14504403  energy(sigma->0) =       -8.14607092
  exchange ACFDT corr.  =        -0.00134239  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3289: real time      0.3299
    SETDIJ:  cpu time      0.7732: real time      0.7746
    TRIAL :  cpu time    103.8906: real time    104.2983
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0623: real time      0.0626
    --------------------------------------------
      LOOP:  cpu time    105.0571: real time    105.4675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4169323E-03  (-0.1935577E-03)
 number of electron       9.0000000 magnetization      -0.0000008
 augmentation part       -0.0028159 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.69774294
  -exchange      EXHF   =        19.68366540
  -V(xc)+E(xc)   XCENC  =       -50.24718761
  PAW double counting   =     61138.67249347   -61078.10070790
  entropy T*S    EENTRO =        -0.00155234
  eigenvalues    EBANDS =       -32.75266351
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14700130 eV

  energy without entropy =       -8.14544896  energy(sigma->0) =       -8.14648386
  exchange ACFDT corr.  =        -0.00134673  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3283: real time      0.3294
    SETDIJ:  cpu time      0.7720: real time      0.7734
    TRIAL :  cpu time    103.9065: real time    104.3128
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0625: real time      0.0627
    --------------------------------------------
      LOOP:  cpu time    105.0713: real time    105.4804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1286634E-03  (-0.7265702E-04)
 number of electron       9.0000000 magnetization      -0.0000008
 augmentation part       -0.0024245 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.69878309
  -exchange      EXHF   =        19.68380431
  -V(xc)+E(xc)   XCENC  =       -50.24755331
  PAW double counting   =     63063.24945175   -63002.67849268
  entropy T*S    EENTRO =        -0.00156166
  eigenvalues    EBANDS =       -32.75068673
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14712997 eV

  energy without entropy =       -8.14556831  energy(sigma->0) =       -8.14660941
  exchange ACFDT corr.  =        -0.00134987  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3286: real time      0.3297
    SETDIJ:  cpu time      0.7721: real time      0.7735
    TRIAL :  cpu time    103.7009: real time    104.1060
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0624: real time      0.0627
    --------------------------------------------
      LOOP:  cpu time    104.8660: real time    105.2738

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5050920E-04  (-0.4365060E-04)
 number of electron       9.0000000 magnetization      -0.0000008
 augmentation part       -0.0023073 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.69854086
  -exchange      EXHF   =        19.68396892
  -V(xc)+E(xc)   XCENC  =       -50.24774149
  PAW double counting   =     64000.05454897   -63939.48393630
  entropy T*S    EENTRO =        -0.00156923
  eigenvalues    EBANDS =       -32.75060019
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14718048 eV

  energy without entropy =       -8.14561124  energy(sigma->0) =       -8.14665740
  exchange ACFDT corr.  =        -0.00135236  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3291: real time      0.3302
    SETDIJ:  cpu time      0.7719: real time      0.7733
    TRIAL :  cpu time    103.6428: real time    104.0176
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.0647: real time      0.0649
    --------------------------------------------
      LOOP:  cpu time    104.8106: real time    105.1881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3536887E-04  (-0.3403529E-04)
 number of electron       9.0000000 magnetization      -0.0000008
 augmentation part       -0.0023359 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.69850181
  -exchange      EXHF   =        19.68414595
  -V(xc)+E(xc)   XCENC  =       -50.24782071
  PAW double counting   =     64320.79980569   -64260.22938978
  entropy T*S    EENTRO =        -0.00157564
  eigenvalues    EBANDS =       -32.75056809
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14721584 eV

  energy without entropy =       -8.14564021  energy(sigma->0) =       -8.14669063
  exchange ACFDT corr.  =        -0.00135449  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3293: real time      0.3304
    SETDIJ:  cpu time      0.7745: real time      0.7759
    TRIAL :  cpu time    103.8251: real time    104.2209
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0690: real time      0.0692
    --------------------------------------------
      LOOP:  cpu time    105.0000: real time    105.3985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3007782E-04  (-0.2615928E-04)
 number of electron       9.0000000 magnetization      -0.0000007
 augmentation part       -0.0024282 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.69895553
  -exchange      EXHF   =        19.68431386
  -V(xc)+E(xc)   XCENC  =       -50.24785665
  PAW double counting   =     64308.65756689   -64248.08716800
  entropy T*S    EENTRO =        -0.00158123
  eigenvalues    EBANDS =       -32.75025299
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14724592 eV

  energy without entropy =       -8.14566469  energy(sigma->0) =       -8.14671885
  exchange ACFDT corr.  =        -0.00135644  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3285: real time      0.3296
    SETDIJ:  cpu time      0.7719: real time      0.7733
    TRIAL :  cpu time    103.8964: real time    104.2967
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0688: real time      0.0691
    --------------------------------------------
      LOOP:  cpu time    105.0677: real time    105.4708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2383974E-04  (-0.1858892E-04)
 number of electron       9.0000000 magnetization      -0.0000007
 augmentation part       -0.0025376 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.69974462
  -exchange      EXHF   =        19.68446268
  -V(xc)+E(xc)   XCENC  =       -50.24788077
  PAW double counting   =     64148.75740013   -64088.18702546
  entropy T*S    EENTRO =        -0.00158621
  eigenvalues    EBANDS =       -32.74958263
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14726976 eV

  energy without entropy =       -8.14568355  energy(sigma->0) =       -8.14674103
  exchange ACFDT corr.  =        -0.00135826  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3282: real time      0.3292
    SETDIJ:  cpu time      0.7720: real time      0.7734
    TRIAL :  cpu time    103.6943: real time    104.0940
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0688: real time      0.0691
    --------------------------------------------
      LOOP:  cpu time    104.8653: real time    105.2677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1714801E-04  (-0.1229662E-04)
 number of electron       9.0000000 magnetization      -0.0000007
 augmentation part       -0.0026400 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.70059745
  -exchange      EXHF   =        19.68458963
  -V(xc)+E(xc)   XCENC  =       -50.24789996
  PAW double counting   =     63944.32173526   -63883.75134029
  entropy T*S    EENTRO =        -0.00159071
  eigenvalues    EBANDS =       -32.74887003
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14728691 eV

  energy without entropy =       -8.14569620  energy(sigma->0) =       -8.14675667
  exchange ACFDT corr.  =        -0.00135999  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3287: real time      0.3298
    SETDIJ:  cpu time      0.7719: real time      0.7732
    TRIAL :  cpu time    103.6537: real time    104.0534
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0691: real time      0.0693
    --------------------------------------------
      LOOP:  cpu time    104.8255: real time    105.2278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1148015E-04  (-0.7690743E-05)
 number of electron       9.0000000 magnetization      -0.0000006
 augmentation part       -0.0027251 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.70133733
  -exchange      EXHF   =        19.68469525
  -V(xc)+E(xc)   XCENC  =       -50.24791396
  PAW double counting   =     63748.17187142   -63687.60142489
  entropy T*S    EENTRO =        -0.00159480
  eigenvalues    EBANDS =       -32.74828029
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14729839 eV

  energy without entropy =       -8.14570360  energy(sigma->0) =       -8.14676679
  exchange ACFDT corr.  =        -0.00136163  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3283: real time      0.3293
    SETDIJ:  cpu time      0.7715: real time      0.7729
    TRIAL :  cpu time    103.6361: real time    104.0348
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    103.3776: real time    103.7781
    CHARGE:  cpu time      0.0688: real time      0.0690
    --------------------------------------------
      LOOP:  cpu time    208.1844: real time    208.9863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7343746E-05  (-0.4720231E-05)
 number of electron       9.0000000 magnetization      -0.0000006
 augmentation part       -0.0027914 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.70192504
  -exchange      EXHF   =        19.68485202
  -V(xc)+E(xc)   XCENC  =       -50.24792249
  PAW double counting   =     63583.41392122   -63522.84346943
  entropy T*S    EENTRO =        -0.00159850
  eigenvalues    EBANDS =       -32.74777905
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14730573 eV

  energy without entropy =       -8.14570723  energy(sigma->0) =       -8.14677290
  exchange ACFDT corr.  =        -0.00136319  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.8997


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2632       2 -71.1285       3 -71.2632
 
 
 
 E-fermi :   1.8052     XC(G=0):  -4.3903     alpha+bet : -7.1006

 Fermi energy:         1.8051507179

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8707      1.00000
      2      -9.7999      1.00000
      3      -6.5048      1.00000
      4      -2.3583      1.00000
      5       2.4114     -0.00008
      6       4.8967     -0.00000
      7       5.2541     -0.00000
      8       9.1430      0.00000
      9       9.4292      0.00000
     10      14.9206      0.00000
     11      14.9214      0.00000
     12      15.0434      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6226      1.00000
      2      -9.5504      1.00000
      3      -6.2525      1.00000
      4      -2.1115      1.00000
      5       2.6229     -0.00000
      6       5.1001     -0.00000
      7       5.4558     -0.00000
      8       9.3076      0.00000
      9       9.6151      0.00000
     10      11.7464      0.00000
     11      13.1145      0.00000
     12      13.2369      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.6226      1.00000
      2      -9.5504      1.00000
      3      -6.2525      1.00000
      4      -2.1115      1.00000
      5       2.6229     -0.00000
      6       5.1001     -0.00000
      7       5.4558     -0.00000
      8       9.3076      0.00000
      9       9.6151      0.00000
     10      11.7464      0.00000
     11      13.1145      0.00000
     12      13.2369      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.6226      1.00000
      2      -9.5504      1.00000
      3      -6.2525      1.00000
      4      -2.1115      1.00000
      5       2.6229     -0.00000
      6       5.1001     -0.00000
      7       5.4558     -0.00000
      8       9.3076      0.00000
      9       9.6151      0.00000
     10      11.7464      0.00000
     11      13.1145      0.00000
     12      13.2369      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8777      1.00000
      2      -8.8008      1.00000
      3      -5.4942      1.00000
      4      -1.3679      1.00000
      5       3.2466     -0.00000
      6       5.6857     -0.00000
      7       6.0478     -0.00000
      8       7.8629      0.00000
      9       9.4966      0.00000
     10       9.9495      0.00000
     11      10.3301      0.00000
     12      11.5864      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8777      1.00000
      2      -8.8008      1.00000
      3      -5.4942      1.00000
      4      -1.3679      1.00000
      5       3.2466     -0.00000
      6       5.6857     -0.00000
      7       6.0478     -0.00000
      8       7.8629      0.00000
      9       9.4966      0.00000
     10       9.9495      0.00000
     11      10.3301      0.00000
     12      11.5864      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8777      1.00000
      2      -8.8008      1.00000
      3      -5.4942      1.00000
      4      -1.3679      1.00000
      5       3.2466     -0.00000
      6       5.6857     -0.00000
      7       6.0478     -0.00000
      8       7.8629      0.00000
      9       9.4966      0.00000
     10       9.9495      0.00000
     11      10.3301      0.00000
     12      11.5864      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6345      1.00000
      2      -7.5486      1.00000
      3      -4.2295      1.00000
      4      -0.1398      1.00000
      5       3.7289     -0.00000
      6       4.5930     -0.00000
      7       5.9829     -0.00000
      8       6.7966     -0.00000
      9       7.1144     -0.00000
     10       8.7920      0.00000
     11      10.4238      0.00000
     12      10.8009      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6345      1.00000
      2      -7.5486      1.00000
      3      -4.2295      1.00000
      4      -0.1398      1.00000
      5       3.7289     -0.00000
      6       4.5930     -0.00000
      7       5.9829     -0.00000
      8       6.7966     -0.00000
      9       7.1144     -0.00000
     10       8.7920      0.00000
     11      10.4238      0.00000
     12      10.8009      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6345      1.00000
      2      -7.5486      1.00000
      3      -4.2295      1.00000
      4      -0.1398      1.00000
      5       3.7289     -0.00000
      6       4.5930     -0.00000
      7       5.9829     -0.00000
      8       6.7966     -0.00000
      9       7.1144     -0.00000
     10       8.7920      0.00000
     11      10.4238      0.00000
     12      10.8009      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8890      1.00000
      2      -5.7920      1.00000
      3      -2.4896      1.00000
      4       0.2935      1.00000
      5       1.7252      0.81595
      6       2.5478     -0.00000
      7       5.6002     -0.00000
      8       5.8729     -0.00000
      9       8.2075      0.00000
     10       8.4803      0.00000
     11       9.1445      0.00000
     12       9.6404      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8890      1.00000
      2      -5.7920      1.00000
      3      -2.4896      1.00000
      4       0.2935      1.00000
      5       1.7252      0.81595
      6       2.5478     -0.00000
      7       5.6002     -0.00000
      8       5.8730     -0.00000
      9       8.2077      0.00000
     10       8.4852      0.00000
     11       9.1393      0.00000
     12       9.6404      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8890      1.00000
      2      -5.7920      1.00000
      3      -2.4896      1.00000
      4       0.2935      1.00000
      5       1.7252      0.81595
      6       2.5478     -0.00000
      7       5.6002     -0.00000
      8       5.8729     -0.00000
      9       8.2075      0.00000
     10       8.4803      0.00000
     11       9.1445      0.00000
     12       9.6404      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -3.5611      1.00000
      3      -2.9019      1.00000
      4      -0.8835      1.00000
      5       0.1144      1.00000
      6       2.5959     -0.00000
      7       3.8595     -0.00000
      8       6.2306     -0.00000
      9       7.8032      0.00000
     10       9.2464      0.00000
     11       9.6133      0.00000
     12      10.9271      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -3.5611      1.00000
      3      -2.9019      1.00000
      4      -0.8835      1.00000
      5       0.1144      1.00000
      6       2.5959     -0.00000
      7       3.8595     -0.00000
      8       6.2306     -0.00000
      9       7.8032      0.00000
     10       9.2464      0.00000
     11       9.6133      0.00000
     12      10.9271      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -3.5611      1.00000
      3      -2.9019      1.00000
      4      -0.8835      1.00000
      5       0.1144      1.00000
      6       2.5959     -0.00000
      7       3.8595     -0.00000
      8       6.2306     -0.00000
      9       7.8032      0.00000
     10       9.2464      0.00000
     11       9.6133      0.00000
     12      10.9271      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1260      1.00000
      2      -9.0508      1.00000
      3      -5.7471      1.00000
      4      -1.6158      1.00000
      5       3.0419     -0.00000
      6       5.5003     -0.00000
      7       5.8556     -0.00000
      8       9.3676      0.00000
      9       9.7454      0.00000
     10      10.2410      0.00000
     11      10.2471      0.00000
     12      11.3412      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.1260      1.00000
      2      -9.0508      1.00000
      3      -5.7471      1.00000
      4      -1.6158      1.00000
      5       3.0419     -0.00000
      6       5.5003     -0.00000
      7       5.8556     -0.00000
      8       9.3676      0.00000
      9       9.7454      0.00000
     10      10.2410      0.00000
     11      10.2471      0.00000
     12      11.3412      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1260      1.00000
      2      -9.0508      1.00000
      3      -5.7471      1.00000
      4      -1.6158      1.00000
      5       3.0419     -0.00000
      6       5.5003     -0.00000
      7       5.8556     -0.00000
      8       9.3676      0.00000
      9       9.7454      0.00000
     10      10.2410      0.00000
     11      10.2471      0.00000
     12      11.3412      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -8.0496      1.00000
      3      -4.7346      1.00000
      4      -0.6243      1.00000
      5       3.8338     -0.00000
      6       5.8572     -0.00000
      7       6.4684     -0.00000
      8       6.7981     -0.00000
      9       7.8766      0.00000
     10       8.4406      0.00000
     11      10.1097      0.00000
     12      10.2525      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -8.0496      1.00000
      3      -4.7346      1.00000
      4      -0.6243      1.00000
      5       3.8338     -0.00000
      6       5.8572     -0.00000
      7       6.4684     -0.00000
      8       6.7981     -0.00000
      9       7.8766      0.00000
     10       8.4406      0.00000
     11      10.1097      0.00000
     12      10.2525      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -8.0496      1.00000
      3      -4.7346      1.00000
      4      -0.6243      1.00000
      5       3.8338     -0.00000
      6       5.8572     -0.00000
      7       6.4684     -0.00000
      8       6.7981     -0.00000
      9       7.8766      0.00000
     10       8.4406      0.00000
     11      10.1097      0.00000
     12      10.2525      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -8.0496      1.00000
      3      -4.7346      1.00000
      4      -0.6243      1.00000
      5       3.8338     -0.00000
      6       5.8572     -0.00000
      7       6.4684     -0.00000
      8       6.7981     -0.00000
      9       7.8766      0.00000
     10       8.4406      0.00000
     11      10.1097      0.00000
     12      10.2525      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -8.0496      1.00000
      3      -4.7346      1.00000
      4      -0.6243      1.00000
      5       3.8338     -0.00000
      6       5.8572     -0.00000
      7       6.4684     -0.00000
      8       6.7981     -0.00000
      9       7.8766      0.00000
     10       8.4406      0.00000
     11      10.1097      0.00000
     12      10.2525      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -8.0496      1.00000
      3      -4.7346      1.00000
      4      -0.6243      1.00000
      5       3.8338     -0.00000
      6       5.8572     -0.00000
      7       6.4684     -0.00000
      8       6.7981     -0.00000
      9       7.8766      0.00000
     10       8.4406      0.00000
     11      10.1097      0.00000
     12      10.2525      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.6378      1.00000
      2      -6.5439      1.00000
      3      -3.2226      1.00000
      4       0.7762      1.00000
      5       2.4081     -0.00009
      6       4.3098     -0.00000
      7       5.2865     -0.00000
      8       7.0209     -0.00000
      9       7.2907     -0.00000
     10       7.8706      0.00000
     11       8.1179      0.00000
     12       9.2537      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.6378      1.00000
      2      -6.5439      1.00000
      3      -3.2226      1.00000
      4       0.7762      1.00000
      5       2.4081     -0.00009
      6       4.3098     -0.00000
      7       5.2864     -0.00000
      8       7.0209     -0.00000
      9       7.2907     -0.00000
     10       7.8706      0.00000
     11       8.1179      0.00000
     12       9.2537      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6378      1.00000
      2      -6.5439      1.00000
      3      -3.2226      1.00000
      4       0.7762      1.00000
      5       2.4081     -0.00009
      6       4.3098     -0.00000
      7       5.2865     -0.00000
      8       7.0209     -0.00000
      9       7.2907     -0.00000
     10       7.8706      0.00000
     11       8.1179      0.00000
     12       9.2537      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.6378      1.00000
      2      -6.5439      1.00000
      3      -3.2226      1.00000
      4       0.7762      1.00000
      5       2.4081     -0.00009
      6       4.3098     -0.00000
      7       5.2865     -0.00000
      8       7.0209     -0.00000
      9       7.2907     -0.00000
     10       7.8706      0.00000
     11       8.1179      0.00000
     12       9.2537      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.6378      1.00000
      2      -6.5439      1.00000
      3      -3.2226      1.00000
      4       0.7762      1.00000
      5       2.4081     -0.00009
      6       4.3098     -0.00000
      7       5.2865     -0.00000
      8       7.0209     -0.00000
      9       7.2907     -0.00000
     10       7.8706      0.00000
     11       8.1179      0.00000
     12       9.2537      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6378      1.00000
      2      -6.5439      1.00000
      3      -3.2226      1.00000
      4       0.7762      1.00000
      5       2.4081     -0.00009
      6       4.3098     -0.00000
      7       5.2864     -0.00000
      8       7.0209     -0.00000
      9       7.2907     -0.00000
     10       7.8706      0.00000
     11       8.1179      0.00000
     12       9.2537      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -4.5381      1.00000
      3      -1.5369      1.00000
      4      -0.8205      1.00000
      5       1.0931      1.00000
      6       2.8713     -0.00000
      7       4.2521     -0.00000
      8       6.4390     -0.00000
      9       6.9722     -0.00000
     10       8.0682      0.00000
     11       8.6245      0.00000
     12       9.3640      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -4.5381      1.00000
      3      -1.5369      1.00000
      4      -0.8205      1.00000
      5       1.0931      1.00000
      6       2.8713     -0.00000
      7       4.2521     -0.00000
      8       6.4390     -0.00000
      9       6.9722     -0.00000
     10       8.0682      0.00000
     11       8.6245      0.00000
     12       9.3640      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -4.5381      1.00000
      3      -1.5369      1.00000
      4      -0.8205      1.00000
      5       1.0931      1.00000
      6       2.8713     -0.00000
      7       4.2521     -0.00000
      8       6.4390     -0.00000
      9       6.9722     -0.00000
     10       8.0682      0.00000
     11       8.6245      0.00000
     12       9.3640      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -4.5381      1.00000
      3      -1.5369      1.00000
      4      -0.8205      1.00000
      5       1.0931      1.00000
      6       2.8713     -0.00000
      7       4.2521     -0.00000
      8       6.4390     -0.00000
      9       6.9722     -0.00000
     10       8.0682      0.00000
     11       8.6245      0.00000
     12       9.3640      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -4.5381      1.00000
      3      -1.5369      1.00000
      4      -0.8205      1.00000
      5       1.0931      1.00000
      6       2.8713     -0.00000
      7       4.2521     -0.00000
      8       6.4390     -0.00000
      9       6.9722     -0.00000
     10       8.0682      0.00000
     11       8.6245      0.00000
     12       9.3640      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -4.5381      1.00000
      3      -1.5369      1.00000
      4      -0.8205      1.00000
      5       1.0931      1.00000
      6       2.8713     -0.00000
      7       4.2521     -0.00000
      8       6.4390     -0.00000
      9       6.9722     -0.00000
     10       8.0682      0.00000
     11       8.6245      0.00000
     12       9.3640      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.1459      1.00000
      2      -4.1335      1.00000
      3      -2.3646      1.00000
      4      -1.6681      1.00000
      5       1.2266      1.00017
      6       1.6051      1.02530
      7       5.1058     -0.00000
      8       5.1939     -0.00000
      9       6.4815     -0.00000
     10       8.2530      0.00000
     11       9.0605      0.00000
     12       9.4260      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1459      1.00000
      2      -4.1335      1.00000
      3      -2.3646      1.00000
      4      -1.6681      1.00000
      5       1.2266      1.00017
      6       1.6051      1.02530
      7       5.1058     -0.00000
      8       5.1939     -0.00000
      9       6.4815     -0.00000
     10       8.2530      0.00000
     11       9.0605      0.00000
     12       9.4260      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1459      1.00000
      2      -4.1335      1.00000
      3      -2.3646      1.00000
      4      -1.6681      1.00000
      5       1.2266      1.00017
      6       1.6051      1.02530
      7       5.1058     -0.00000
      8       5.1939     -0.00000
      9       6.4815     -0.00000
     10       8.2530      0.00000
     11       9.0605      0.00000
     12       9.4260      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8871      1.00000
      2      -6.7941      1.00000
      3      -3.4708      1.00000
      4       0.5894      1.00000
      5       4.2805     -0.00000
      6       4.5993     -0.00000
      7       5.4209     -0.00000
      8       6.2486     -0.00000
      9       7.0421     -0.00000
     10       7.4377      0.00000
     11       7.7568      0.00000
     12       9.6887      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.8871      1.00000
      2      -6.7941      1.00000
      3      -3.4708      1.00000
      4       0.5894      1.00000
      5       4.2805     -0.00000
      6       4.5993     -0.00000
      7       5.4209     -0.00000
      8       6.2486     -0.00000
      9       7.0421     -0.00000
     10       7.4377      0.00000
     11       7.7568      0.00000
     12       9.6895      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8871      1.00000
      2      -6.7941      1.00000
      3      -3.4708      1.00000
      4       0.5894      1.00000
      5       4.2805     -0.00000
      6       4.5993     -0.00000
      7       5.4209     -0.00000
      8       6.2486     -0.00000
      9       7.0421     -0.00000
     10       7.4377      0.00000
     11       7.7568      0.00000
     12       9.6895      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
      2      -5.0337      1.00000
      3      -1.7451      1.00000
      4       1.0110      1.00000
      5       2.3724     -0.00023
      6       3.2081     -0.00000
      7       3.7641     -0.00000
      8       5.5726     -0.00000
      9       6.4986     -0.00000
     10       6.7476     -0.00000
     11       8.5549      0.00000
     12       9.0646      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
      2      -5.0337      1.00000
      3      -1.7451      1.00000
      4       1.0110      1.00000
      5       2.3724     -0.00023
      6       3.2081     -0.00000
      7       3.7641     -0.00000
      8       5.5726     -0.00000
      9       6.4986     -0.00000
     10       6.7476     -0.00000
     11       8.5549      0.00000
     12       9.0646      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
      2      -5.0337      1.00000
      3      -1.7451      1.00000
      4       1.0110      1.00000
      5       2.3724     -0.00023
      6       3.2081     -0.00000
      7       3.7641     -0.00000
      8       5.5726     -0.00000
      9       6.4986     -0.00000
     10       6.7476     -0.00000
     11       8.5549      0.00000
     12       9.0646      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
      2      -5.0337      1.00000
      3      -1.7451      1.00000
      4       1.0110      1.00000
      5       2.3724     -0.00023
      6       3.2081     -0.00000
      7       3.7641     -0.00000
      8       5.5726     -0.00000
      9       6.4986     -0.00000
     10       6.7476     -0.00000
     11       8.5549      0.00000
     12       9.0646      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
      2      -5.0337      1.00000
      3      -1.7451      1.00000
      4       1.0110      1.00000
      5       2.3724     -0.00023
      6       3.2081     -0.00000
      7       3.7641     -0.00000
      8       5.5726     -0.00000
      9       6.4986     -0.00000
     10       6.7476     -0.00000
     11       8.5549      0.00000
     12       9.0646      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
      2      -5.0337      1.00000
      3      -1.7451      1.00000
      4       1.0110      1.00000
      5       2.3724     -0.00023
      6       3.2081     -0.00000
      7       3.7641     -0.00000
      8       5.5726     -0.00000
      9       6.4986     -0.00000
     10       6.7476     -0.00000
     11       8.5549      0.00000
     12       9.0646      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
      2      -2.8050      1.00000
      3      -2.1633      1.00000
      4      -0.1471      1.00000
      5       0.8120      1.00000
      6       2.8015     -0.00000
      7       3.7398     -0.00000
      8       4.5882     -0.00000
      9       5.4573     -0.00000
     10       6.9217     -0.00000
     11       8.3302      0.00000
     12       8.6074      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
      2      -2.8050      1.00000
      3      -2.1633      1.00000
      4      -0.1471      1.00000
      5       0.8120      1.00000
      6       2.8015     -0.00000
      7       3.7398     -0.00000
      8       4.5882     -0.00000
      9       5.4573     -0.00000
     10       6.9217     -0.00000
     11       8.3302      0.00000
     12       8.6074      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
      2      -2.8050      1.00000
      3      -2.1633      1.00000
      4      -0.1471      1.00000
      5       0.8120      1.00000
      6       2.8015     -0.00000
      7       3.7398     -0.00000
      8       4.5882     -0.00000
      9       5.4573     -0.00000
     10       6.9217     -0.00000
     11       8.3302      0.00000
     12       8.6074      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
      2      -2.8050      1.00000
      3      -2.1633      1.00000
      4      -0.1471      1.00000
      5       0.8120      1.00000
      6       2.8015     -0.00000
      7       3.7398     -0.00000
      8       4.5882     -0.00000
      9       5.4573     -0.00000
     10       6.9217     -0.00000
     11       8.3302      0.00000
     12       8.6074      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
      2      -2.8050      1.00000
      3      -2.1633      1.00000
      4      -0.1471      1.00000
      5       0.8120      1.00000
      6       2.8015     -0.00000
      7       3.7398     -0.00000
      8       4.5882     -0.00000
      9       5.4573     -0.00000
     10       6.9217     -0.00000
     11       8.3302      0.00000
     12       8.6074      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
      2      -2.8050      1.00000
      3      -2.1633      1.00000
      4      -0.1471      1.00000
      5       0.8120      1.00000
      6       2.8015     -0.00000
      7       3.7398     -0.00000
      8       4.5882     -0.00000
      9       5.4573     -0.00000
     10       6.9217     -0.00000
     11       8.3302      0.00000
     12       8.6074      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.1354      1.00000
      2      -3.0322      1.00000
      3      -0.2087      1.00000
      4       0.2381      1.00000
      5       0.8662      1.00000
      6       2.1016     -0.02877
      7       3.0093     -0.00000
      8       4.3393     -0.00000
      9       5.6432     -0.00000
     10       5.9538     -0.00000
     11       8.0219      0.00000
     12       9.0905      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1354      1.00000
      2      -3.0322      1.00000
      3      -0.2087      1.00000
      4       0.2381      1.00000
      5       0.8662      1.00000
      6       2.1016     -0.02877
      7       3.0093     -0.00000
      8       4.3393     -0.00000
      9       5.6432     -0.00000
     10       5.9538     -0.00000
     11       8.0219      0.00000
     12       9.0905      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.1354      1.00000
      2      -3.0322      1.00000
      3      -0.2087      1.00000
      4       0.2381      1.00000
      5       0.8662      1.00000
      6       2.1016     -0.02877
      7       3.0093     -0.00000
      8       4.3393     -0.00000
      9       5.6432     -0.00000
     10       5.9538     -0.00000
     11       8.0219      0.00000
     12       9.0905      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.6654      1.00000
      2      -2.6243      1.00000
      3      -0.9229      1.00000
      4      -0.2042      1.00000
      5       0.0486      1.00000
      6       1.8624      0.27133
      7       3.2438     -0.00000
      8       3.2536     -0.00000
      9       5.5249     -0.00000
     10       6.5641     -0.00000
     11       6.6003     -0.00000
     12       8.7269      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6654      1.00000
      2      -2.6243      1.00000
      3      -0.9229      1.00000
      4      -0.2042      1.00000
      5       0.0486      1.00000
      6       1.8624      0.27133
      7       3.2438     -0.00000
      8       3.2536     -0.00000
      9       5.5249     -0.00000
     10       6.5641     -0.00000
     11       6.6003     -0.00000
     12       8.7269      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6654      1.00000
      2      -2.6243      1.00000
      3      -0.9229      1.00000
      4      -0.2042      1.00000
      5       0.0486      1.00000
      6       1.8624      0.27133
      7       3.2438     -0.00000
      8       3.2536     -0.00000
      9       5.5249     -0.00000
     10       6.5641     -0.00000
     11       6.6003     -0.00000
     12       8.7269      0.00000
 Fermi energy:         1.8051507179

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8707      1.00000
      2      -9.7999      1.00000
      3      -6.5048      1.00000
      4      -2.3583      1.00000
      5       2.4114     -0.00008
      6       4.8967     -0.00000
      7       5.2541     -0.00000
      8       9.1430      0.00000
      9       9.4292      0.00000
     10      14.9206      0.00000
     11      14.9213      0.00000
     12      15.0434      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6226      1.00000
      2      -9.5504      1.00000
      3      -6.2525      1.00000
      4      -2.1115      1.00000
      5       2.6229     -0.00000
      6       5.1001     -0.00000
      7       5.4558     -0.00000
      8       9.3076      0.00000
      9       9.6151      0.00000
     10      11.7464      0.00000
     11      13.1145      0.00000
     12      13.2369      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.6226      1.00000
      2      -9.5504      1.00000
      3      -6.2525      1.00000
      4      -2.1115      1.00000
      5       2.6229     -0.00000
      6       5.1001     -0.00000
      7       5.4558     -0.00000
      8       9.3076      0.00000
      9       9.6151      0.00000
     10      11.7464      0.00000
     11      13.1145      0.00000
     12      13.2369      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.6226      1.00000
      2      -9.5504      1.00000
      3      -6.2525      1.00000
      4      -2.1115      1.00000
      5       2.6229     -0.00000
      6       5.1001     -0.00000
      7       5.4558     -0.00000
      8       9.3076      0.00000
      9       9.6151      0.00000
     10      11.7464      0.00000
     11      13.1145      0.00000
     12      13.2369      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8777      1.00000
      2      -8.8008      1.00000
      3      -5.4942      1.00000
      4      -1.3679      1.00000
      5       3.2466     -0.00000
      6       5.6857     -0.00000
      7       6.0478     -0.00000
      8       7.8629      0.00000
      9       9.4966      0.00000
     10       9.9495      0.00000
     11      10.3301      0.00000
     12      11.5864      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8777      1.00000
      2      -8.8008      1.00000
      3      -5.4942      1.00000
      4      -1.3679      1.00000
      5       3.2466     -0.00000
      6       5.6857     -0.00000
      7       6.0478     -0.00000
      8       7.8629      0.00000
      9       9.4966      0.00000
     10       9.9495      0.00000
     11      10.3301      0.00000
     12      11.5864      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8777      1.00000
      2      -8.8008      1.00000
      3      -5.4942      1.00000
      4      -1.3679      1.00000
      5       3.2466     -0.00000
      6       5.6857     -0.00000
      7       6.0478     -0.00000
      8       7.8629      0.00000
      9       9.4966      0.00000
     10       9.9495      0.00000
     11      10.3301      0.00000
     12      11.5864      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6345      1.00000
      2      -7.5486      1.00000
      3      -4.2295      1.00000
      4      -0.1398      1.00000
      5       3.7289     -0.00000
      6       4.5930     -0.00000
      7       5.9829     -0.00000
      8       6.7966     -0.00000
      9       7.1144     -0.00000
     10       8.7920      0.00000
     11      10.4238      0.00000
     12      10.8008      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6345      1.00000
      2      -7.5486      1.00000
      3      -4.2295      1.00000
      4      -0.1398      1.00000
      5       3.7289     -0.00000
      6       4.5930     -0.00000
      7       5.9829     -0.00000
      8       6.7966     -0.00000
      9       7.1144     -0.00000
     10       8.7920      0.00000
     11      10.4238      0.00000
     12      10.8008      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6345      1.00000
      2      -7.5486      1.00000
      3      -4.2295      1.00000
      4      -0.1398      1.00000
      5       3.7289     -0.00000
      6       4.5930     -0.00000
      7       5.9829     -0.00000
      8       6.7966     -0.00000
      9       7.1144     -0.00000
     10       8.7920      0.00000
     11      10.4238      0.00000
     12      10.8008      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8890      1.00000
      2      -5.7920      1.00000
      3      -2.4896      1.00000
      4       0.2935      1.00000
      5       1.7252      0.81596
      6       2.5478     -0.00000
      7       5.6002     -0.00000
      8       5.8729     -0.00000
      9       8.2075      0.00000
     10       8.4803      0.00000
     11       9.1445      0.00000
     12       9.6404      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8890      1.00000
      2      -5.7920      1.00000
      3      -2.4896      1.00000
      4       0.2935      1.00000
      5       1.7252      0.81596
      6       2.5478     -0.00000
      7       5.6002     -0.00000
      8       5.8729     -0.00000
      9       8.2075      0.00000
     10       8.4803      0.00000
     11       9.1445      0.00000
     12       9.6404      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8890      1.00000
      2      -5.7920      1.00000
      3      -2.4896      1.00000
      4       0.2935      1.00000
      5       1.7252      0.81596
      6       2.5478     -0.00000
      7       5.6002     -0.00000
      8       5.8729     -0.00000
      9       8.2075      0.00000
     10       8.4803      0.00000
     11       9.1445      0.00000
     12       9.6404      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -3.5611      1.00000
      3      -2.9019      1.00000
      4      -0.8835      1.00000
      5       0.1144      1.00000
      6       2.5959     -0.00000
      7       3.8595     -0.00000
      8       6.2306     -0.00000
      9       7.8032      0.00000
     10       9.2464      0.00000
     11       9.6133      0.00000
     12      10.9271      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -3.5611      1.00000
      3      -2.9019      1.00000
      4      -0.8835      1.00000
      5       0.1144      1.00000
      6       2.5959     -0.00000
      7       3.8595     -0.00000
      8       6.2306     -0.00000
      9       7.8032      0.00000
     10       9.2464      0.00000
     11       9.6133      0.00000
     12      10.9271      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -3.5611      1.00000
      3      -2.9019      1.00000
      4      -0.8835      1.00000
      5       0.1144      1.00000
      6       2.5959     -0.00000
      7       3.8595     -0.00000
      8       6.2306     -0.00000
      9       7.8032      0.00000
     10       9.2464      0.00000
     11       9.6133      0.00000
     12      10.9271      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1260      1.00000
      2      -9.0508      1.00000
      3      -5.7471      1.00000
      4      -1.6158      1.00000
      5       3.0419     -0.00000
      6       5.5002     -0.00000
      7       5.8557     -0.00000
      8       9.3676      0.00000
      9       9.7453      0.00000
     10      10.2410      0.00000
     11      10.2471      0.00000
     12      11.3412      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.1260      1.00000
      2      -9.0508      1.00000
      3      -5.7471      1.00000
      4      -1.6158      1.00000
      5       3.0419     -0.00000
      6       5.5002     -0.00000
      7       5.8557     -0.00000
      8       9.3676      0.00000
      9       9.7453      0.00000
     10      10.2410      0.00000
     11      10.2471      0.00000
     12      11.3412      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1260      1.00000
      2      -9.0508      1.00000
      3      -5.7471      1.00000
      4      -1.6158      1.00000
      5       3.0419     -0.00000
      6       5.5002     -0.00000
      7       5.8557     -0.00000
      8       9.3676      0.00000
      9       9.7453      0.00000
     10      10.2410      0.00000
     11      10.2471      0.00000
     12      11.3412      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -8.0496      1.00000
      3      -4.7346      1.00000
      4      -0.6243      1.00000
      5       3.8338     -0.00000
      6       5.8572     -0.00000
      7       6.4684     -0.00000
      8       6.7981     -0.00000
      9       7.8766      0.00000
     10       8.4406      0.00000
     11      10.1097      0.00000
     12      10.2525      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -8.0496      1.00000
      3      -4.7346      1.00000
      4      -0.6243      1.00000
      5       3.8338     -0.00000
      6       5.8572     -0.00000
      7       6.4684     -0.00000
      8       6.7981     -0.00000
      9       7.8766      0.00000
     10       8.4406      0.00000
     11      10.1097      0.00000
     12      10.2525      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -8.0496      1.00000
      3      -4.7346      1.00000
      4      -0.6243      1.00000
      5       3.8338     -0.00000
      6       5.8572     -0.00000
      7       6.4684     -0.00000
      8       6.7981     -0.00000
      9       7.8766      0.00000
     10       8.4406      0.00000
     11      10.1097      0.00000
     12      10.2525      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -8.0496      1.00000
      3      -4.7346      1.00000
      4      -0.6243      1.00000
      5       3.8338     -0.00000
      6       5.8572     -0.00000
      7       6.4684     -0.00000
      8       6.7981     -0.00000
      9       7.8766      0.00000
     10       8.4406      0.00000
     11      10.1097      0.00000
     12      10.2525      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -8.0496      1.00000
      3      -4.7346      1.00000
      4      -0.6243      1.00000
      5       3.8338     -0.00000
      6       5.8572     -0.00000
      7       6.4684     -0.00000
      8       6.7981     -0.00000
      9       7.8766      0.00000
     10       8.4406      0.00000
     11      10.1097      0.00000
     12      10.2525      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -8.0496      1.00000
      3      -4.7346      1.00000
      4      -0.6243      1.00000
      5       3.8338     -0.00000
      6       5.8572     -0.00000
      7       6.4684     -0.00000
      8       6.7981     -0.00000
      9       7.8766      0.00000
     10       8.4406      0.00000
     11      10.1097      0.00000
     12      10.2525      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.6378      1.00000
      2      -6.5439      1.00000
      3      -3.2226      1.00000
      4       0.7762      1.00000
      5       2.4081     -0.00009
      6       4.3098     -0.00000
      7       5.2865     -0.00000
      8       7.0209     -0.00000
      9       7.2907     -0.00000
     10       7.8706      0.00000
     11       8.1179      0.00000
     12       9.2537      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.6378      1.00000
      2      -6.5439      1.00000
      3      -3.2226      1.00000
      4       0.7762      1.00000
      5       2.4081     -0.00009
      6       4.3098     -0.00000
      7       5.2864     -0.00000
      8       7.0209     -0.00000
      9       7.2907     -0.00000
     10       7.8706      0.00000
     11       8.1179      0.00000
     12       9.2537      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6378      1.00000
      2      -6.5439      1.00000
      3      -3.2226      1.00000
      4       0.7762      1.00000
      5       2.4081     -0.00009
      6       4.3098     -0.00000
      7       5.2864     -0.00000
      8       7.0209     -0.00000
      9       7.2907     -0.00000
     10       7.8706      0.00000
     11       8.1179      0.00000
     12       9.2537      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.6378      1.00000
      2      -6.5439      1.00000
      3      -3.2226      1.00000
      4       0.7762      1.00000
      5       2.4081     -0.00009
      6       4.3098     -0.00000
      7       5.2864     -0.00000
      8       7.0209     -0.00000
      9       7.2907     -0.00000
     10       7.8706      0.00000
     11       8.1179      0.00000
     12       9.2537      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.6378      1.00000
      2      -6.5439      1.00000
      3      -3.2226      1.00000
      4       0.7762      1.00000
      5       2.4081     -0.00009
      6       4.3098     -0.00000
      7       5.2865     -0.00000
      8       7.0209     -0.00000
      9       7.2907     -0.00000
     10       7.8706      0.00000
     11       8.1179      0.00000
     12       9.2537      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6378      1.00000
      2      -6.5439      1.00000
      3      -3.2226      1.00000
      4       0.7762      1.00000
      5       2.4081     -0.00009
      6       4.3098     -0.00000
      7       5.2864     -0.00000
      8       7.0209     -0.00000
      9       7.2907     -0.00000
     10       7.8706      0.00000
     11       8.1179      0.00000
     12       9.2537      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -4.5381      1.00000
      3      -1.5369      1.00000
      4      -0.8205      1.00000
      5       1.0931      1.00000
      6       2.8713     -0.00000
      7       4.2521     -0.00000
      8       6.4390     -0.00000
      9       6.9722     -0.00000
     10       8.0682      0.00000
     11       8.6245      0.00000
     12       9.3640      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -4.5381      1.00000
      3      -1.5369      1.00000
      4      -0.8205      1.00000
      5       1.0931      1.00000
      6       2.8713     -0.00000
      7       4.2521     -0.00000
      8       6.4390     -0.00000
      9       6.9722     -0.00000
     10       8.0682      0.00000
     11       8.6245      0.00000
     12       9.3640      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -4.5381      1.00000
      3      -1.5369      1.00000
      4      -0.8205      1.00000
      5       1.0931      1.00000
      6       2.8713     -0.00000
      7       4.2521     -0.00000
      8       6.4390     -0.00000
      9       6.9722     -0.00000
     10       8.0682      0.00000
     11       8.6245      0.00000
     12       9.3640      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -4.5381      1.00000
      3      -1.5369      1.00000
      4      -0.8205      1.00000
      5       1.0931      1.00000
      6       2.8713     -0.00000
      7       4.2521     -0.00000
      8       6.4390     -0.00000
      9       6.9722     -0.00000
     10       8.0682      0.00000
     11       8.6245      0.00000
     12       9.3640      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -4.5381      1.00000
      3      -1.5369      1.00000
      4      -0.8205      1.00000
      5       1.0931      1.00000
      6       2.8713     -0.00000
      7       4.2521     -0.00000
      8       6.4390     -0.00000
      9       6.9722     -0.00000
     10       8.0682      0.00000
     11       8.6245      0.00000
     12       9.3640      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -4.5381      1.00000
      3      -1.5369      1.00000
      4      -0.8205      1.00000
      5       1.0931      1.00000
      6       2.8713     -0.00000
      7       4.2521     -0.00000
      8       6.4390     -0.00000
      9       6.9722     -0.00000
     10       8.0682      0.00000
     11       8.6245      0.00000
     12       9.3640      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.1459      1.00000
      2      -4.1335      1.00000
      3      -2.3646      1.00000
      4      -1.6681      1.00000
      5       1.2266      1.00017
      6       1.6051      1.02530
      7       5.1058     -0.00000
      8       5.1939     -0.00000
      9       6.4815     -0.00000
     10       8.2530      0.00000
     11       9.0605      0.00000
     12       9.4260      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1459      1.00000
      2      -4.1335      1.00000
      3      -2.3646      1.00000
      4      -1.6681      1.00000
      5       1.2266      1.00017
      6       1.6051      1.02530
      7       5.1058     -0.00000
      8       5.1939     -0.00000
      9       6.4815     -0.00000
     10       8.2530      0.00000
     11       9.0605      0.00000
     12       9.4260      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1459      1.00000
      2      -4.1335      1.00000
      3      -2.3646      1.00000
      4      -1.6681      1.00000
      5       1.2266      1.00017
      6       1.6051      1.02530
      7       5.1058     -0.00000
      8       5.1939     -0.00000
      9       6.4815     -0.00000
     10       8.2530      0.00000
     11       9.0605      0.00000
     12       9.4260      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8871      1.00000
      2      -6.7941      1.00000
      3      -3.4708      1.00000
      4       0.5894      1.00000
      5       4.2805     -0.00000
      6       4.5993     -0.00000
      7       5.4209     -0.00000
      8       6.2486     -0.00000
      9       7.0421     -0.00000
     10       7.4377      0.00000
     11       7.7568      0.00000
     12       9.6895      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.8871      1.00000
      2      -6.7941      1.00000
      3      -3.4708      1.00000
      4       0.5894      1.00000
      5       4.2805     -0.00000
      6       4.5993     -0.00000
      7       5.4209     -0.00000
      8       6.2486     -0.00000
      9       7.0421     -0.00000
     10       7.4377      0.00000
     11       7.7568      0.00000
     12       9.6895      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8871      1.00000
      2      -6.7941      1.00000
      3      -3.4708      1.00000
      4       0.5894      1.00000
      5       4.2805     -0.00000
      6       4.5993     -0.00000
      7       5.4209     -0.00000
      8       6.2486     -0.00000
      9       7.0421     -0.00000
     10       7.4377      0.00000
     11       7.7568      0.00000
     12       9.6895      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
      2      -5.0337      1.00000
      3      -1.7451      1.00000
      4       1.0110      1.00000
      5       2.3724     -0.00023
      6       3.2081     -0.00000
      7       3.7641     -0.00000
      8       5.5726     -0.00000
      9       6.4986     -0.00000
     10       6.7476     -0.00000
     11       8.5549      0.00000
     12       9.0646      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
      2      -5.0337      1.00000
      3      -1.7451      1.00000
      4       1.0110      1.00000
      5       2.3724     -0.00023
      6       3.2081     -0.00000
      7       3.7641     -0.00000
      8       5.5726     -0.00000
      9       6.4986     -0.00000
     10       6.7476     -0.00000
     11       8.5549      0.00000
     12       9.0646      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
      2      -5.0337      1.00000
      3      -1.7451      1.00000
      4       1.0110      1.00000
      5       2.3724     -0.00023
      6       3.2081     -0.00000
      7       3.7641     -0.00000
      8       5.5726     -0.00000
      9       6.4986     -0.00000
     10       6.7476     -0.00000
     11       8.5549      0.00000
     12       9.0646      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
      2      -5.0337      1.00000
      3      -1.7451      1.00000
      4       1.0110      1.00000
      5       2.3724     -0.00023
      6       3.2081     -0.00000
      7       3.7641     -0.00000
      8       5.5726     -0.00000
      9       6.4986     -0.00000
     10       6.7476     -0.00000
     11       8.5549      0.00000
     12       9.0646      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
      2      -5.0337      1.00000
      3      -1.7451      1.00000
      4       1.0110      1.00000
      5       2.3724     -0.00023
      6       3.2081     -0.00000
      7       3.7641     -0.00000
      8       5.5726     -0.00000
      9       6.4986     -0.00000
     10       6.7476     -0.00000
     11       8.5549      0.00000
     12       9.0646      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
      2      -5.0337      1.00000
      3      -1.7451      1.00000
      4       1.0110      1.00000
      5       2.3724     -0.00023
      6       3.2081     -0.00000
      7       3.7641     -0.00000
      8       5.5726     -0.00000
      9       6.4986     -0.00000
     10       6.7476     -0.00000
     11       8.5549      0.00000
     12       9.0646      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
      2      -2.8050      1.00000
      3      -2.1633      1.00000
      4      -0.1471      1.00000
      5       0.8120      1.00000
      6       2.8015     -0.00000
      7       3.7398     -0.00000
      8       4.5882     -0.00000
      9       5.4573     -0.00000
     10       6.9217     -0.00000
     11       8.3302      0.00000
     12       8.6074      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
      2      -2.8050      1.00000
      3      -2.1633      1.00000
      4      -0.1471      1.00000
      5       0.8120      1.00000
      6       2.8015     -0.00000
      7       3.7398     -0.00000
      8       4.5882     -0.00000
      9       5.4573     -0.00000
     10       6.9217     -0.00000
     11       8.3302      0.00000
     12       8.6074      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
      2      -2.8050      1.00000
      3      -2.1633      1.00000
      4      -0.1471      1.00000
      5       0.8120      1.00000
      6       2.8015     -0.00000
      7       3.7398     -0.00000
      8       4.5882     -0.00000
      9       5.4573     -0.00000
     10       6.9217     -0.00000
     11       8.3302      0.00000
     12       8.6074      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
      2      -2.8050      1.00000
      3      -2.1633      1.00000
      4      -0.1471      1.00000
      5       0.8120      1.00000
      6       2.8015     -0.00000
      7       3.7398     -0.00000
      8       4.5882     -0.00000
      9       5.4573     -0.00000
     10       6.9217     -0.00000
     11       8.3302      0.00000
     12       8.6074      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
      2      -2.8050      1.00000
      3      -2.1633      1.00000
      4      -0.1471      1.00000
      5       0.8120      1.00000
      6       2.8015     -0.00000
      7       3.7398     -0.00000
      8       4.5882     -0.00000
      9       5.4573     -0.00000
     10       6.9217     -0.00000
     11       8.3302      0.00000
     12       8.6074      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
      2      -2.8050      1.00000
      3      -2.1633      1.00000
      4      -0.1471      1.00000
      5       0.8120      1.00000
      6       2.8015     -0.00000
      7       3.7398     -0.00000
      8       4.5882     -0.00000
      9       5.4573     -0.00000
     10       6.9217     -0.00000
     11       8.3302      0.00000
     12       8.6074      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.1354      1.00000
      2      -3.0322      1.00000
      3      -0.2087      1.00000
      4       0.2381      1.00000
      5       0.8662      1.00000
      6       2.1016     -0.02877
      7       3.0093     -0.00000
      8       4.3393     -0.00000
      9       5.6432     -0.00000
     10       5.9538     -0.00000
     11       8.0219      0.00000
     12       9.0905      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1354      1.00000
      2      -3.0322      1.00000
      3      -0.2087      1.00000
      4       0.2381      1.00000
      5       0.8662      1.00000
      6       2.1016     -0.02877
      7       3.0093     -0.00000
      8       4.3393     -0.00000
      9       5.6432     -0.00000
     10       5.9538     -0.00000
     11       8.0219      0.00000
     12       9.0905      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.1354      1.00000
      2      -3.0322      1.00000
      3      -0.2087      1.00000
      4       0.2381      1.00000
      5       0.8662      1.00000
      6       2.1016     -0.02877
      7       3.0093     -0.00000
      8       4.3393     -0.00000
      9       5.6432     -0.00000
     10       5.9538     -0.00000
     11       8.0219      0.00000
     12       9.0905      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.6654      1.00000
      2      -2.6243      1.00000
      3      -0.9229      1.00000
      4      -0.2042      1.00000
      5       0.0486      1.00000
      6       1.8624      0.27134
      7       3.2438     -0.00000
      8       3.2536     -0.00000
      9       5.5249     -0.00000
     10       6.5641     -0.00000
     11       6.6003     -0.00000
     12       8.7269      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6654      1.00000
      2      -2.6243      1.00000
      3      -0.9229      1.00000
      4      -0.2042      1.00000
      5       0.0486      1.00000
      6       1.8624      0.27134
      7       3.2438     -0.00000
      8       3.2536     -0.00000
      9       5.5249     -0.00000
     10       6.5641     -0.00000
     11       6.6003     -0.00000
     12       8.7269      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6654      1.00000
      2      -2.6243      1.00000
      3      -0.9229      1.00000
      4      -0.2042      1.00000
      5       0.0486      1.00000
      6       1.8624      0.27134
      7       3.2438     -0.00000
      8       3.2536     -0.00000
      9       5.5249     -0.00000
     10       6.5641     -0.00000
     11       6.6003     -0.00000
     12       8.7269      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.114  13.853  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.853  23.644  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   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   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.798   0.000   0.000
 -0.005  -0.009   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  15.798
 pseudopotential strength for first ion, spin component:           2
  8.114  13.853  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.853  23.644  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   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   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.798   0.000   0.000
 -0.005  -0.009   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  15.798
 total augmentation occupancy for first ion, spin component:           1
117.493 -62.754   0.000  -0.211  -0.000  -0.000  -0.003   0.000
-62.754  33.518  -0.000   0.102   0.000   0.000   0.003  -0.000
  0.000  -0.000   2.069  -0.000  -0.000  -0.321   0.000   0.000
 -0.211   0.102  -0.000   1.735   0.000   0.000  -0.266  -0.000
 -0.000   0.000  -0.000   0.000   2.069   0.000  -0.000  -0.321
 -0.000   0.000  -0.321   0.000   0.000   0.050  -0.000  -0.000
 -0.003   0.003   0.000  -0.266  -0.000  -0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.321  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0006: real time      0.0006
    FORHF :  cpu time     58.8536: real time     59.0646
    FORNL :  cpu time      0.0322: real time      0.0323
    FORCOR:  cpu time      1.0899: real time      1.0923
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.857E-06 0.231E-06 0.120E+03   -.903E-13 -.535E-13 -.119E+03   0.895E-06 -.298E-06 -.105E+01
   -.401E-06 -.193E-06 -.643E-06   0.134E-12 0.812E-13 0.142E-13   0.323E-06 0.187E-06 0.585E-05
   0.884E-06 -.805E-06 -.120E+03   -.410E-13 -.283E-13 0.119E+03   -.787E-06 0.901E-06 0.105E+01
 -----------------------------------------------------------------------------------------------
   -.143E-06 -.664E-06 0.129E-04   0.258E-14 -.536E-15 0.142E-13   0.431E-06 0.789E-06 -.753E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000000     -0.121095
      2.85746      1.64976      2.33311         0.000000      0.000000     -0.000047
      0.00000      0.00000      4.66621        -0.000000     -0.000000      0.121142
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000006


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.14730573 eV

  energy  without entropy=       -8.14570723  energy(sigma->0) =       -8.14677290
 


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


    POTLOK:  cpu time      1.1003: real time      1.1028


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




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


    WAVPRE:  cpu time      0.5758: real time      0.6700
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0250: real time      0.0251
    POTLOK:  cpu time      1.0978: real time      1.1003
    EDDIAG:  cpu time    103.7430: real time    104.1440
    CHARGE:  cpu time      0.0604: real time      0.0607
 writing wavefunctions
     LOOP+:  cpu time   2699.2950: real time   2709.9142


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


    POTLOK:  cpu time      0.3269: real time      0.3280
    SETDIJ:  cpu time      0.7716: real time      0.7730
    TRIAL :  cpu time    104.1343: real time    104.5367
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0599: real time      0.0602
    --------------------------------------------
      LOOP:  cpu time    105.2958: real time    105.7064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1632541E-04  (-0.3863423E-03)
 number of electron       9.0000000 magnetization      -0.0000004
 augmentation part       -0.0028570 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.37293909
  -Hartree energ DENC   =      -327.26842224
  -exchange      EXHF   =        19.68083850
  -V(xc)+E(xc)   XCENC  =       -50.24942973
  PAW double counting   =     63445.78735220   -63385.21651853
  entropy T*S    EENTRO =        -0.00158583
  eigenvalues    EBANDS =       -32.47834231
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14728207 eV

  energy without entropy =       -8.14569624  energy(sigma->0) =       -8.14675346
  exchange ACFDT corr.  =        -0.00135810  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3277: real time      0.3288
    SETDIJ:  cpu time      0.7688: real time      0.7703
    TRIAL :  cpu time    103.6866: real time    104.1143
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0596: real time      0.0598
    --------------------------------------------
      LOOP:  cpu time    104.8447: real time    105.2752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2996284E-03  (-0.2717857E-03)
 number of electron       9.0000000 magnetization      -0.0000004
 augmentation part       -0.0028692 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.37293909
  -Hartree energ DENC   =      -327.16084551
  -exchange      EXHF   =        19.67972550
  -V(xc)+E(xc)   XCENC  =       -50.24980195
  PAW double counting   =     63427.57567658   -63367.00482736
  entropy T*S    EENTRO =        -0.00157432
  eigenvalues    EBANDS =       -32.58475843
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14758169 eV

  energy without entropy =       -8.14600737  energy(sigma->0) =       -8.14705692
  exchange ACFDT corr.  =        -0.00135302  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3282: real time      0.3293
    SETDIJ:  cpu time      0.7715: real time      0.7729
    TRIAL :  cpu time    103.5122: real time    103.9192
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0599: real time      0.0601
    --------------------------------------------
      LOOP:  cpu time    104.6738: real time    105.0836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1914813E-03  (-0.1354511E-03)
 number of electron       9.0000000 magnetization      -0.0000004
 augmentation part       -0.0028849 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.37293909
  -Hartree energ DENC   =      -327.05073838
  -exchange      EXHF   =        19.67851511
  -V(xc)+E(xc)   XCENC  =       -50.25020657
  PAW double counting   =     63403.43730429   -63342.86643735
  entropy T*S    EENTRO =        -0.00156524
  eigenvalues    EBANDS =       -32.69347125
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14777317 eV

  energy without entropy =       -8.14620794  energy(sigma->0) =       -8.14725143
  exchange ACFDT corr.  =        -0.00134695  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3279: real time      0.3290
    SETDIJ:  cpu time      0.7728: real time      0.7742
    TRIAL :  cpu time    103.5232: real time    103.9208
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0605: real time      0.0607
    --------------------------------------------
      LOOP:  cpu time    104.6864: real time    105.0867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9308618E-04  (-0.6597092E-04)
 number of electron       9.0000000 magnetization      -0.0000004
 augmentation part       -0.0029024 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.37293909
  -Hartree energ DENC   =      -326.99624403
  -exchange      EXHF   =        19.67779393
  -V(xc)+E(xc)   XCENC  =       -50.25046201
  PAW double counting   =     63377.68060018   -63317.10975953
  entropy T*S    EENTRO =        -0.00155996
  eigenvalues    EBANDS =       -32.74706486
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14786626 eV

  energy without entropy =       -8.14630630  energy(sigma->0) =       -8.14734627
  exchange ACFDT corr.  =        -0.00134236  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3280: real time      0.3291
    SETDIJ:  cpu time      0.7718: real time      0.7731
    TRIAL :  cpu time    103.4767: real time    103.8632
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0604: real time      0.0606
    --------------------------------------------
      LOOP:  cpu time    104.6388: real time    105.0280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4555606E-04  (-0.3730736E-04)
 number of electron       9.0000000 magnetization      -0.0000004
 augmentation part       -0.0029194 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.37293909
  -Hartree energ DENC   =      -326.99758218
  -exchange      EXHF   =        19.67762381
  -V(xc)+E(xc)   XCENC  =       -50.25054524
  PAW double counting   =     63353.00943995   -63292.43863307
  entropy T*S    EENTRO =        -0.00155777
  eigenvalues    EBANDS =       -32.74549043
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14791182 eV

  energy without entropy =       -8.14635404  energy(sigma->0) =       -8.14739256
  exchange ACFDT corr.  =        -0.00133990  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3278: real time      0.3289
    SETDIJ:  cpu time      0.7728: real time      0.7742
    TRIAL :  cpu time    103.1929: real time    103.5970
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0601: real time      0.0603
    --------------------------------------------
      LOOP:  cpu time    104.3555: real time    104.7624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2709151E-04  (-0.1977519E-04)
 number of electron       9.0000000 magnetization      -0.0000003
 augmentation part       -0.0029339 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.37293909
  -Hartree energ DENC   =      -327.02454324
  -exchange      EXHF   =        19.67778256
  -V(xc)+E(xc)   XCENC  =       -50.25051535
  PAW double counting   =     63330.59611739   -63270.02537161
  entropy T*S    EENTRO =        -0.00155711
  eigenvalues    EBANDS =       -32.71868619
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14793891 eV

  energy without entropy =       -8.14638180  energy(sigma->0) =       -8.14741987
  exchange ACFDT corr.  =        -0.00133905  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3284: real time      0.3294
    SETDIJ:  cpu time      0.7719: real time      0.7733
    TRIAL :  cpu time    103.5439: real time    103.9515
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0603: real time      0.0605
    --------------------------------------------
      LOOP:  cpu time    104.7064: real time    105.1167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1360738E-04  (-0.8966029E-05)
 number of electron       9.0000000 magnetization      -0.0000003
 augmentation part       -0.0029452 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.37293909
  -Hartree energ DENC   =      -327.04882146
  -exchange      EXHF   =        19.67801339
  -V(xc)+E(xc)   XCENC  =       -50.25044904
  PAW double counting   =     63311.20503509   -63250.63430042
  entropy T*S    EENTRO =        -0.00155668
  eigenvalues    EBANDS =       -32.69470827
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14795252 eV

  energy without entropy =       -8.14639584  energy(sigma->0) =       -8.14743362
  exchange ACFDT corr.  =        -0.00133891  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3271: real time      0.3281
    SETDIJ:  cpu time      0.7699: real time      0.7713
    TRIAL :  cpu time    103.5752: real time    103.9757
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time    103.1013: real time    103.4953
    CHARGE:  cpu time      0.0609: real time      0.0611
    --------------------------------------------
      LOOP:  cpu time    207.8365: real time    208.6337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6782705E-05  (-0.6151261E-05)
 number of electron       9.0000000 magnetization      -0.0000003
 augmentation part       -0.0029534 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.37293909
  -Hartree energ DENC   =      -327.05943678
  -exchange      EXHF   =        19.67822508
  -V(xc)+E(xc)   XCENC  =       -50.25039924
  PAW double counting   =     63295.33858191   -63234.76785467
  entropy T*S    EENTRO =        -0.00155591
  eigenvalues    EBANDS =       -32.68429979
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14795930 eV

  energy without entropy =       -8.14640339  energy(sigma->0) =       -8.14744066
  exchange ACFDT corr.  =        -0.00133882  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9441


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2620       2 -71.1214       3 -71.2598
 
 
 
 E-fermi :   1.8089     XC(G=0):  -4.3920     alpha+bet : -7.1006

 Fermi energy:         1.8089427434

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8563      1.00000
      2      -9.7928      1.00000
      3      -6.5075      1.00000
      4      -2.3575      1.00000
      5       2.4044     -0.00011
      6       4.8920     -0.00000
      7       5.2482     -0.00000
      8       9.1379      0.00000
      9       9.4279      0.00000
     10      14.9343      0.00000
     11      14.9350      0.00000
     12      15.0576      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6081      1.00000
      2      -9.5433      1.00000
      3      -6.2552      1.00000
      4      -2.1107      1.00000
      5       2.6158     -0.00000
      6       5.0955     -0.00000
      7       5.4501     -0.00000
      8       9.3029      0.00000
      9       9.6139      0.00000
     10      11.7593      0.00000
     11      13.1286      0.00000
     12      13.2434      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.6081      1.00000
      2      -9.5433      1.00000
      3      -6.2552      1.00000
      4      -2.1107      1.00000
      5       2.6158     -0.00000
      6       5.0955     -0.00000
      7       5.4501     -0.00000
      8       9.3029      0.00000
      9       9.6139      0.00000
     10      11.7593      0.00000
     11      13.1286      0.00000
     12      13.2434      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.6081      1.00000
      2      -9.5433      1.00000
      3      -6.2552      1.00000
      4      -2.1107      1.00000
      5       2.6158     -0.00000
      6       5.0955     -0.00000
      7       5.4501     -0.00000
      8       9.3029      0.00000
      9       9.6139      0.00000
     10      11.7593      0.00000
     11      13.1286      0.00000
     12      13.2434      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8632      1.00000
      2      -8.7936      1.00000
      3      -5.4969      1.00000
      4      -1.3671      1.00000
      5       3.2396     -0.00000
      6       5.6813     -0.00000
      7       6.0426     -0.00000
      8       7.8755      0.00000
      9       9.5013      0.00000
     10       9.9452      0.00000
     11      10.3311      0.00000
     12      11.6005      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8632      1.00000
      2      -8.7936      1.00000
      3      -5.4969      1.00000
      4      -1.3671      1.00000
      5       3.2396     -0.00000
      6       5.6813     -0.00000
      7       6.0426     -0.00000
      8       7.8755      0.00000
      9       9.5013      0.00000
     10       9.9452      0.00000
     11      10.3311      0.00000
     12      11.6005      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8632      1.00000
      2      -8.7936      1.00000
      3      -5.4969      1.00000
      4      -1.3671      1.00000
      5       3.2396     -0.00000
      6       5.6813     -0.00000
      7       6.0426     -0.00000
      8       7.8755      0.00000
      9       9.5013      0.00000
     10       9.9452      0.00000
     11      10.3311      0.00000
     12      11.6005      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6199      1.00000
      2      -7.5414      1.00000
      3      -4.2322      1.00000
      4      -0.1390      1.00000
      5       3.7369     -0.00000
      6       4.5918     -0.00000
      7       5.9890     -0.00000
      8       6.7921     -0.00000
      9       7.1097     -0.00000
     10       8.7904      0.00000
     11      10.4380      0.00000
     12      10.8005      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6199      1.00000
      2      -7.5414      1.00000
      3      -4.2322      1.00000
      4      -0.1390      1.00000
      5       3.7369     -0.00000
      6       4.5918     -0.00000
      7       5.9890     -0.00000
      8       6.7921     -0.00000
      9       7.1097     -0.00000
     10       8.7904      0.00000
     11      10.4380      0.00000
     12      10.8005      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6199      1.00000
      2      -7.5414      1.00000
      3      -4.2322      1.00000
      4      -0.1390      1.00000
      5       3.7369     -0.00000
      6       4.5918     -0.00000
      7       5.9890     -0.00000
      8       6.7921     -0.00000
      9       7.1097     -0.00000
     10       8.7904      0.00000
     11      10.4380      0.00000
     12      10.8005      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8744      1.00000
      2      -5.7847      1.00000
      3      -2.4917      1.00000
      4       0.3064      1.00000
      5       1.7271      0.81620
      6       2.5545     -0.00000
      7       5.5978     -0.00000
      8       5.8651     -0.00000
      9       8.2039      0.00000
     10       8.4753      0.00000
     11       9.1472      0.00000
     12       9.6546      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8744      1.00000
      2      -5.7847      1.00000
      3      -2.4917      1.00000
      4       0.3064      1.00000
      5       1.7271      0.81620
      6       2.5545     -0.00000
      7       5.5978     -0.00000
      8       5.8651     -0.00000
      9       8.2039      0.00000
     10       8.4753      0.00000
     11       9.1472      0.00000
     12       9.6546      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8744      1.00000
      2      -5.7847      1.00000
      3      -2.4917      1.00000
      4       0.3064      1.00000
      5       1.7271      0.81620
      6       2.5545     -0.00000
      7       5.5978     -0.00000
      8       5.8651     -0.00000
      9       8.2039      0.00000
     10       8.4753      0.00000
     11       9.1472      0.00000
     12       9.6546      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6226      1.00000
      2      -3.5533      1.00000
      3      -2.8874      1.00000
      4      -0.8781      1.00000
      5       0.1131      1.00000
      6       2.5934     -0.00000
      7       3.8596     -0.00000
      8       6.2303     -0.00000
      9       7.7982      0.00000
     10       9.2606      0.00000
     11       9.6135      0.00000
     12      10.9345      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6226      1.00000
      2      -3.5533      1.00000
      3      -2.8874      1.00000
      4      -0.8781      1.00000
      5       0.1131      1.00000
      6       2.5934     -0.00000
      7       3.8596     -0.00000
      8       6.2303     -0.00000
      9       7.7982      0.00000
     10       9.2606      0.00000
     11       9.6135      0.00000
     12      10.9345      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6226      1.00000
      2      -3.5533      1.00000
      3      -2.8874      1.00000
      4      -0.8781      1.00000
      5       0.1131      1.00000
      6       2.5934     -0.00000
      7       3.8596     -0.00000
      8       6.2303     -0.00000
      9       7.7982      0.00000
     10       9.2606      0.00000
     11       9.6135      0.00000
     12      10.9345      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1115      1.00000
      2      -9.0436      1.00000
      3      -5.7498      1.00000
      4      -1.6150      1.00000
      5       3.0348     -0.00000
      6       5.4957     -0.00000
      7       5.8502     -0.00000
      8       9.3698      0.00000
      9       9.7460      0.00000
     10      10.2513      0.00000
     11      10.2542      0.00000
     12      11.3488      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.1115      1.00000
      2      -9.0436      1.00000
      3      -5.7498      1.00000
      4      -1.6150      1.00000
      5       3.0348     -0.00000
      6       5.4957     -0.00000
      7       5.8502     -0.00000
      8       9.3698      0.00000
      9       9.7460      0.00000
     10      10.2513      0.00000
     11      10.2542      0.00000
     12      11.3488      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1115      1.00000
      2      -9.0436      1.00000
      3      -5.7498      1.00000
      4      -1.6150      1.00000
      5       3.0348     -0.00000
      6       5.4957     -0.00000
      7       5.8502     -0.00000
      8       9.3698      0.00000
      9       9.7460      0.00000
     10      10.2513      0.00000
     11      10.2542      0.00000
     12      11.3488      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1229      0.00000
     12       9.2594      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1229      0.00000
     12       9.2594      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1228      0.00000
     12       9.2594      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1228      0.00000
     12       9.2594      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1229      0.00000
     12       9.2594      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1229      0.00000
     12       9.2594      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.1309      1.00000
      2      -4.1189      1.00000
      3      -2.3560      1.00000
      4      -1.6621      1.00000
      5       1.2239      1.00014
      6       1.6025      1.02813
      7       5.1076     -0.00000
      8       5.1932     -0.00000
      9       6.4935     -0.00000
     10       8.2574      0.00000
     11       9.0548      0.00000
     12       9.4208      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1309      1.00000
      2      -4.1189      1.00000
      3      -2.3560      1.00000
      4      -1.6621      1.00000
      5       1.2239      1.00014
      6       1.6025      1.02813
      7       5.1076     -0.00000
      8       5.1932     -0.00000
      9       6.4935     -0.00000
     10       8.2574      0.00000
     11       9.0548      0.00000
     12       9.4208      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1309      1.00000
      2      -4.1189      1.00000
      3      -2.3560      1.00000
      4      -1.6621      1.00000
      5       1.2239      1.00014
      6       1.6025      1.02813
      7       5.1076     -0.00000
      8       5.1932     -0.00000
      9       6.4935     -0.00000
     10       8.2574      0.00000
     11       9.0548      0.00000
     12       9.4208      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8725      1.00000
      2      -6.7869      1.00000
      3      -3.4735      1.00000
      4       0.5903      1.00000
      5       4.2872     -0.00000
      6       4.6133     -0.00000
      7       5.4205     -0.00000
      8       6.2566     -0.00000
      9       7.0463     -0.00000
     10       7.4341      0.00000
     11       7.7522      0.00000
     12       9.6854      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.8725      1.00000
      2      -6.7869      1.00000
      3      -3.4735      1.00000
      4       0.5903      1.00000
      5       4.2872     -0.00000
      6       4.6133     -0.00000
      7       5.4205     -0.00000
      8       6.2566     -0.00000
      9       7.0463     -0.00000
     10       7.4341      0.00000
     11       7.7522      0.00000
     12       9.6864      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8725      1.00000
      2      -6.7869      1.00000
      3      -3.4735      1.00000
      4       0.5903      1.00000
      5       4.2872     -0.00000
      6       4.6133     -0.00000
      7       5.4205     -0.00000
      8       6.2566     -0.00000
      9       7.0463     -0.00000
     10       7.4341      0.00000
     11       7.7522      0.00000
     12       9.6864      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0614      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0614      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0614      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0614      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0614      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0614      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.1206      1.00000
      2      -3.0246      1.00000
      3      -0.2021      1.00000
      4       0.2531      1.00000
      5       0.8718      1.00000
      6       2.1097     -0.02754
      7       3.0142     -0.00000
      8       4.3395     -0.00000
      9       5.6402     -0.00000
     10       5.9505     -0.00000
     11       8.0156      0.00000
     12       9.0895      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1206      1.00000
      2      -3.0246      1.00000
      3      -0.2021      1.00000
      4       0.2531      1.00000
      5       0.8718      1.00000
      6       2.1097     -0.02754
      7       3.0142     -0.00000
      8       4.3395     -0.00000
      9       5.6402     -0.00000
     10       5.9505     -0.00000
     11       8.0156      0.00000
     12       9.0895      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.1206      1.00000
      2      -3.0246      1.00000
      3      -0.2021      1.00000
      4       0.2531      1.00000
      5       0.8718      1.00000
      6       2.1097     -0.02754
      7       3.0142     -0.00000
      8       4.3395     -0.00000
      9       5.6402     -0.00000
     10       5.9505     -0.00000
     11       8.0156      0.00000
     12       9.0895      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.6502      1.00000
      2      -2.6097      1.00000
      3      -0.9139      1.00000
      4      -0.1964      1.00000
      5       0.0615      1.00000
      6       1.8668      0.26701
      7       3.2433     -0.00000
      8       3.2503     -0.00000
      9       5.5221     -0.00000
     10       6.5634     -0.00000
     11       6.6006     -0.00000
     12       8.7254      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6502      1.00000
      2      -2.6097      1.00000
      3      -0.9139      1.00000
      4      -0.1964      1.00000
      5       0.0615      1.00000
      6       1.8668      0.26702
      7       3.2433     -0.00000
      8       3.2503     -0.00000
      9       5.5221     -0.00000
     10       6.5634     -0.00000
     11       6.6006     -0.00000
     12       8.7254      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6502      1.00000
      2      -2.6097      1.00000
      3      -0.9139      1.00000
      4      -0.1964      1.00000
      5       0.0615      1.00000
      6       1.8668      0.26701
      7       3.2433     -0.00000
      8       3.2503     -0.00000
      9       5.5221     -0.00000
     10       6.5634     -0.00000
     11       6.6006     -0.00000
     12       8.7254      0.00000
 Fermi energy:         1.8089427434

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8563      1.00000
      2      -9.7928      1.00000
      3      -6.5075      1.00000
      4      -2.3575      1.00000
      5       2.4044     -0.00011
      6       4.8920     -0.00000
      7       5.2482     -0.00000
      8       9.1379      0.00000
      9       9.4279      0.00000
     10      14.9343      0.00000
     11      14.9353      0.00000
     12      15.0576      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6081      1.00000
      2      -9.5433      1.00000
      3      -6.2552      1.00000
      4      -2.1107      1.00000
      5       2.6158     -0.00000
      6       5.0955     -0.00000
      7       5.4501     -0.00000
      8       9.3029      0.00000
      9       9.6139      0.00000
     10      11.7593      0.00000
     11      13.1286      0.00000
     12      13.2434      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.6081      1.00000
      2      -9.5433      1.00000
      3      -6.2552      1.00000
      4      -2.1107      1.00000
      5       2.6158     -0.00000
      6       5.0955     -0.00000
      7       5.4501     -0.00000
      8       9.3029      0.00000
      9       9.6139      0.00000
     10      11.7593      0.00000
     11      13.1286      0.00000
     12      13.2434      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.6081      1.00000
      2      -9.5433      1.00000
      3      -6.2552      1.00000
      4      -2.1107      1.00000
      5       2.6158     -0.00000
      6       5.0955     -0.00000
      7       5.4501     -0.00000
      8       9.3029      0.00000
      9       9.6139      0.00000
     10      11.7593      0.00000
     11      13.1286      0.00000
     12      13.2434      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8632      1.00000
      2      -8.7936      1.00000
      3      -5.4969      1.00000
      4      -1.3671      1.00000
      5       3.2396     -0.00000
      6       5.6813     -0.00000
      7       6.0426     -0.00000
      8       7.8755      0.00000
      9       9.5013      0.00000
     10       9.9452      0.00000
     11      10.3311      0.00000
     12      11.6005      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8632      1.00000
      2      -8.7936      1.00000
      3      -5.4969      1.00000
      4      -1.3671      1.00000
      5       3.2396     -0.00000
      6       5.6813     -0.00000
      7       6.0426     -0.00000
      8       7.8755      0.00000
      9       9.5013      0.00000
     10       9.9452      0.00000
     11      10.3311      0.00000
     12      11.6005      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8632      1.00000
      2      -8.7936      1.00000
      3      -5.4969      1.00000
      4      -1.3671      1.00000
      5       3.2396     -0.00000
      6       5.6813     -0.00000
      7       6.0426     -0.00000
      8       7.8755      0.00000
      9       9.5013      0.00000
     10       9.9452      0.00000
     11      10.3311      0.00000
     12      11.6005      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6199      1.00000
      2      -7.5414      1.00000
      3      -4.2322      1.00000
      4      -0.1390      1.00000
      5       3.7369     -0.00000
      6       4.5918     -0.00000
      7       5.9890     -0.00000
      8       6.7921     -0.00000
      9       7.1097     -0.00000
     10       8.7904      0.00000
     11      10.4380      0.00000
     12      10.8005      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6199      1.00000
      2      -7.5414      1.00000
      3      -4.2322      1.00000
      4      -0.1390      1.00000
      5       3.7369     -0.00000
      6       4.5918     -0.00000
      7       5.9890     -0.00000
      8       6.7921     -0.00000
      9       7.1097     -0.00000
     10       8.7904      0.00000
     11      10.4380      0.00000
     12      10.8005      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6199      1.00000
      2      -7.5414      1.00000
      3      -4.2322      1.00000
      4      -0.1390      1.00000
      5       3.7369     -0.00000
      6       4.5918     -0.00000
      7       5.9890     -0.00000
      8       6.7921     -0.00000
      9       7.1097     -0.00000
     10       8.7904      0.00000
     11      10.4380      0.00000
     12      10.8005      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8744      1.00000
      2      -5.7847      1.00000
      3      -2.4917      1.00000
      4       0.3064      1.00000
      5       1.7271      0.81620
      6       2.5545     -0.00000
      7       5.5978     -0.00000
      8       5.8651     -0.00000
      9       8.2039      0.00000
     10       8.4753      0.00000
     11       9.1472      0.00000
     12       9.6546      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8744      1.00000
      2      -5.7847      1.00000
      3      -2.4917      1.00000
      4       0.3064      1.00000
      5       1.7271      0.81620
      6       2.5545     -0.00000
      7       5.5978     -0.00000
      8       5.8651     -0.00000
      9       8.2039      0.00000
     10       8.4753      0.00000
     11       9.1472      0.00000
     12       9.6546      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8744      1.00000
      2      -5.7847      1.00000
      3      -2.4917      1.00000
      4       0.3064      1.00000
      5       1.7271      0.81620
      6       2.5545     -0.00000
      7       5.5978     -0.00000
      8       5.8651     -0.00000
      9       8.2039      0.00000
     10       8.4753      0.00000
     11       9.1472      0.00000
     12       9.6546      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6226      1.00000
      2      -3.5533      1.00000
      3      -2.8874      1.00000
      4      -0.8781      1.00000
      5       0.1131      1.00000
      6       2.5934     -0.00000
      7       3.8596     -0.00000
      8       6.2303     -0.00000
      9       7.7982      0.00000
     10       9.2606      0.00000
     11       9.6135      0.00000
     12      10.9345      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6226      1.00000
      2      -3.5533      1.00000
      3      -2.8874      1.00000
      4      -0.8781      1.00000
      5       0.1131      1.00000
      6       2.5934     -0.00000
      7       3.8596     -0.00000
      8       6.2303     -0.00000
      9       7.7982      0.00000
     10       9.2606      0.00000
     11       9.6135      0.00000
     12      10.9345      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6226      1.00000
      2      -3.5533      1.00000
      3      -2.8874      1.00000
      4      -0.8781      1.00000
      5       0.1131      1.00000
      6       2.5934     -0.00000
      7       3.8596     -0.00000
      8       6.2303     -0.00000
      9       7.7982      0.00000
     10       9.2606      0.00000
     11       9.6135      0.00000
     12      10.9345      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1115      1.00000
      2      -9.0436      1.00000
      3      -5.7498      1.00000
      4      -1.6150      1.00000
      5       3.0348     -0.00000
      6       5.4957     -0.00000
      7       5.8502     -0.00000
      8       9.3698      0.00000
      9       9.7460      0.00000
     10      10.2513      0.00000
     11      10.2542      0.00000
     12      11.3488      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.1115      1.00000
      2      -9.0436      1.00000
      3      -5.7498      1.00000
      4      -1.6150      1.00000
      5       3.0348     -0.00000
      6       5.4957     -0.00000
      7       5.8502     -0.00000
      8       9.3698      0.00000
      9       9.7460      0.00000
     10      10.2513      0.00000
     11      10.2542      0.00000
     12      11.3488      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1115      1.00000
      2      -9.0436      1.00000
      3      -5.7498      1.00000
      4      -1.6150      1.00000
      5       3.0348     -0.00000
      6       5.4957     -0.00000
      7       5.8502     -0.00000
      8       9.3698      0.00000
      9       9.7460      0.00000
     10      10.2513      0.00000
     11      10.2542      0.00000
     12      11.3488      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1228      0.00000
     12       9.2594      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1229      0.00000
     12       9.2594      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1228      0.00000
     12       9.2594      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1228      0.00000
     12       9.2594      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1228      0.00000
     12       9.2594      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1229      0.00000
     12       9.2594      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.1309      1.00000
      2      -4.1189      1.00000
      3      -2.3560      1.00000
      4      -1.6621      1.00000
      5       1.2239      1.00014
      6       1.6025      1.02813
      7       5.1076     -0.00000
      8       5.1932     -0.00000
      9       6.4935     -0.00000
     10       8.2574      0.00000
     11       9.0548      0.00000
     12       9.4208      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1309      1.00000
      2      -4.1189      1.00000
      3      -2.3560      1.00000
      4      -1.6621      1.00000
      5       1.2239      1.00014
      6       1.6025      1.02813
      7       5.1076     -0.00000
      8       5.1932     -0.00000
      9       6.4935     -0.00000
     10       8.2574      0.00000
     11       9.0548      0.00000
     12       9.4208      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1309      1.00000
      2      -4.1189      1.00000
      3      -2.3560      1.00000
      4      -1.6621      1.00000
      5       1.2239      1.00014
      6       1.6025      1.02813
      7       5.1076     -0.00000
      8       5.1932     -0.00000
      9       6.4935     -0.00000
     10       8.2574      0.00000
     11       9.0548      0.00000
     12       9.4208      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8725      1.00000
      2      -6.7869      1.00000
      3      -3.4735      1.00000
      4       0.5903      1.00000
      5       4.2872     -0.00000
      6       4.6133     -0.00000
      7       5.4205     -0.00000
      8       6.2566     -0.00000
      9       7.0463     -0.00000
     10       7.4341      0.00000
     11       7.7522      0.00000
     12       9.6864      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.8725      1.00000
      2      -6.7869      1.00000
      3      -3.4735      1.00000
      4       0.5903      1.00000
      5       4.2872     -0.00000
      6       4.6133     -0.00000
      7       5.4205     -0.00000
      8       6.2566     -0.00000
      9       7.0463     -0.00000
     10       7.4341      0.00000
     11       7.7522      0.00000
     12       9.6864      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8725      1.00000
      2      -6.7869      1.00000
      3      -3.4735      1.00000
      4       0.5903      1.00000
      5       4.2872     -0.00000
      6       4.6133     -0.00000
      7       5.4205     -0.00000
      8       6.2566     -0.00000
      9       7.0463     -0.00000
     10       7.4341      0.00000
     11       7.7522      0.00000
     12       9.6864      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0614      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0614      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0614      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0614      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0614      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0614      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.1206      1.00000
      2      -3.0246      1.00000
      3      -0.2021      1.00000
      4       0.2531      1.00000
      5       0.8718      1.00000
      6       2.1097     -0.02754
      7       3.0142     -0.00000
      8       4.3395     -0.00000
      9       5.6402     -0.00000
     10       5.9505     -0.00000
     11       8.0156      0.00000
     12       9.0895      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1206      1.00000
      2      -3.0246      1.00000
      3      -0.2021      1.00000
      4       0.2531      1.00000
      5       0.8718      1.00000
      6       2.1097     -0.02754
      7       3.0142     -0.00000
      8       4.3395     -0.00000
      9       5.6402     -0.00000
     10       5.9505     -0.00000
     11       8.0156      0.00000
     12       9.0895      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.1206      1.00000
      2      -3.0246      1.00000
      3      -0.2021      1.00000
      4       0.2531      1.00000
      5       0.8718      1.00000
      6       2.1097     -0.02754
      7       3.0142     -0.00000
      8       4.3395     -0.00000
      9       5.6402     -0.00000
     10       5.9505     -0.00000
     11       8.0156      0.00000
     12       9.0895      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.6502      1.00000
      2      -2.6097      1.00000
      3      -0.9139      1.00000
      4      -0.1964      1.00000
      5       0.0615      1.00000
      6       1.8668      0.26702
      7       3.2433     -0.00000
      8       3.2503     -0.00000
      9       5.5221     -0.00000
     10       6.5634     -0.00000
     11       6.6006     -0.00000
     12       8.7254      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6502      1.00000
      2      -2.6097      1.00000
      3      -0.9139      1.00000
      4      -0.1964      1.00000
      5       0.0615      1.00000
      6       1.8668      0.26702
      7       3.2433     -0.00000
      8       3.2503     -0.00000
      9       5.5221     -0.00000
     10       6.5634     -0.00000
     11       6.6006     -0.00000
     12       8.7254      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6502      1.00000
      2      -2.6097      1.00000
      3      -0.9139      1.00000
      4      -0.1964      1.00000
      5       0.0615      1.00000
      6       1.8668      0.26702
      7       3.2433     -0.00000
      8       3.2503     -0.00000
      9       5.5221     -0.00000
     10       6.5634     -0.00000
     11       6.6006     -0.00000
     12       8.7254      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.114  13.853  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.853  23.644  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   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   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.798   0.000   0.000
 -0.006  -0.009   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  15.798
 pseudopotential strength for first ion, spin component:           2
  8.114  13.853  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.853  23.644  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   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   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.798   0.000   0.000
 -0.006  -0.009   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  15.798
 total augmentation occupancy for first ion, spin component:           1
117.382 -62.690   0.000  -0.218  -0.000  -0.000  -0.002   0.000
-62.690  33.481  -0.000   0.106   0.000   0.000   0.002  -0.000
  0.000  -0.000   2.069   0.000  -0.000  -0.321   0.000   0.000
 -0.218   0.106   0.000   1.734   0.000  -0.000  -0.266  -0.000
 -0.000   0.000  -0.000   0.000   2.069   0.000  -0.000  -0.321
 -0.000   0.000  -0.321  -0.000   0.000   0.050  -0.000  -0.000
 -0.002   0.002   0.000  -0.266  -0.000  -0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.321  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0006: real time      0.0006
    FORHF :  cpu time     59.0482: real time     59.2658
    FORNL :  cpu time      0.0319: real time      0.0320
    FORCOR:  cpu time      1.0880: real time      1.0906
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.102E-06 0.172E-06 0.120E+03   -.925E-13 -.543E-13 -.119E+03   -.190E-06 -.214E-06 -.105E+01
   -.100E-05 -.415E-07 -.882E-01   0.143E-12 0.850E-13 0.788E-01   0.944E-06 -.187E-07 0.276E-01
   0.679E-06 -.442E-06 -.120E+03   -.476E-13 -.312E-13 0.119E+03   -.678E-06 0.420E-06 0.102E+01
 -----------------------------------------------------------------------------------------------
   0.121E-05 0.508E-06 0.656E-03   0.258E-14 -.536E-15 0.000E+00   0.762E-07 0.187E-06 -.120E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000000     -0.114045
      2.85746      1.64976      2.33310         0.000000      0.000000      0.017726
      0.00000      0.00000      4.67206         0.000000      0.000000      0.096319
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001     -0.000885


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.14795930 eV

  energy  without entropy=       -8.14640339  energy(sigma->0) =       -8.14744066
 
 d Force = 0.6354281E-03[ 0.563E-03, 0.708E-03]  d Energy = 0.6535644E-03-0.181E-04
 d Force = 0.6978467E+00[ 0.697E+00, 0.698E+00]  d Ewald  = 0.6978468E+00-0.922E-07


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


    POTLOK:  cpu time      1.0981: real time      1.1006


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


 Steepest descent step on ions:
 trial-energy change:   -0.000654  1 .order   -0.000635   -0.000708   -0.000563
  (g-gl).g = 0.708E-03      g.g   = 0.708E-03  gl.gl    = 0.000E+00
 g(Force)  = 0.708E-03   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   4.00000  (harmonic =   4.87883) maximal distance =0.02337694
 next E    =    -8.149033   (d E  =  -0.00173)


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


    WAVPRE:  cpu time      0.0026: real time      0.0509
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0274: real time      0.0275
    POTLOK:  cpu time      1.0973: real time      1.0998
    EDDIAG:  cpu time    102.8096: real time    103.2141
    CHARGE:  cpu time      0.0592: real time      0.0594
 writing wavefunctions
     LOOP+:  cpu time   1106.7497: real time   1111.3092


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


    POTLOK:  cpu time      0.3261: real time      0.3272
    SETDIJ:  cpu time      0.7711: real time      0.7725
    TRIAL :  cpu time    103.4277: real time    103.8273
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.0593: real time      0.0595
    --------------------------------------------
      LOOP:  cpu time    104.5890: real time    104.9930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4913170E-02  (-0.3566553E-02)
 number of electron       9.0000000 magnetization      -0.0000002
 augmentation part       -0.0031617 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.28538498
  -Hartree energ DENC   =      -325.71109720
  -exchange      EXHF   =        19.66521209
  -V(xc)+E(xc)   XCENC  =       -50.25482463
  PAW double counting   =     63100.38056324   -63039.80844206
  entropy T*S    EENTRO =        -0.00148306
  eigenvalues    EBANDS =       -31.92422195
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14303935 eV

  energy without entropy =       -8.14155629  energy(sigma->0) =       -8.14254499
  exchange ACFDT corr.  =        -0.00130523  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3280: real time      0.3291
    SETDIJ:  cpu time      0.7759: real time      0.7773
    TRIAL :  cpu time    103.1962: real time    103.5902
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0595: real time      0.0597
    --------------------------------------------
      LOOP:  cpu time    104.3616: real time    104.7584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2713898E-02  (-0.2360653E-02)
 number of electron       9.0000000 magnetization      -0.0000002
 augmentation part       -0.0031650 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.28538498
  -Hartree energ DENC   =      -325.40447794
  -exchange      EXHF   =        19.66204336
  -V(xc)+E(xc)   XCENC  =       -50.25589328
  PAW double counting   =     63077.87612314   -63017.30395455
  entropy T*S    EENTRO =        -0.00144864
  eigenvalues    EBANDS =       -32.22939212
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14575324 eV

  energy without entropy =       -8.14430461  energy(sigma->0) =       -8.14527036
  exchange ACFDT corr.  =        -0.00129097  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3285: real time      0.3296
    SETDIJ:  cpu time      0.7713: real time      0.7727
    TRIAL :  cpu time    103.7251: real time    104.1213
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0591: real time      0.0593
    --------------------------------------------
      LOOP:  cpu time    104.8861: real time    105.2850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1651381E-02  (-0.1224854E-02)
 number of electron       9.0000000 magnetization      -0.0000002
 augmentation part       -0.0031696 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.28538498
  -Hartree energ DENC   =      -325.09085041
  -exchange      EXHF   =        19.65860022
  -V(xc)+E(xc)   XCENC  =       -50.25705503
  PAW double counting   =     63058.00865243   -62997.43645362
  entropy T*S    EENTRO =        -0.00142028
  eigenvalues    EBANDS =       -32.54013079
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14740462 eV

  energy without entropy =       -8.14598434  energy(sigma->0) =       -8.14693120
  exchange ACFDT corr.  =        -0.00127323  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3276: real time      0.3286
    SETDIJ:  cpu time      0.7689: real time      0.7702
    TRIAL :  cpu time    102.9466: real time    103.3410
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0591: real time      0.0593
    --------------------------------------------
      LOOP:  cpu time    104.1041: real time    104.5012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8474248E-03  (-0.6004143E-03)
 number of electron       9.0000000 magnetization      -0.0000002
 augmentation part       -0.0031754 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.28538498
  -Hartree energ DENC   =      -324.93493466
  -exchange      EXHF   =        19.65653481
  -V(xc)+E(xc)   XCENC  =       -50.25778265
  PAW double counting   =     63051.04762209   -62990.47549864
  entropy T*S    EENTRO =        -0.00140282
  eigenvalues    EBANDS =       -32.69405391
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14825205 eV

  energy without entropy =       -8.14684923  energy(sigma->0) =       -8.14778444
  exchange ACFDT corr.  =        -0.00125919  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3279: real time      0.3290
    SETDIJ:  cpu time      0.7719: real time      0.7733
    TRIAL :  cpu time    103.1098: real time    103.5037
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0599: real time      0.0601
    --------------------------------------------
      LOOP:  cpu time    104.2715: real time    104.6681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4101898E-03  (-0.3429371E-03)
 number of electron       9.0000000 magnetization      -0.0000002
 augmentation part       -0.0031805 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.28538498
  -Hartree energ DENC   =      -324.93842909
  -exchange      EXHF   =        19.65601815
  -V(xc)+E(xc)   XCENC  =       -50.25800770
  PAW double counting   =     63056.78924045   -62996.21718862
  entropy T*S    EENTRO =        -0.00139469
  eigenvalues    EBANDS =       -32.69017381
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14866224 eV

  energy without entropy =       -8.14726755  energy(sigma->0) =       -8.14819734
  exchange ACFDT corr.  =        -0.00125118  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3283: real time      0.3294
    SETDIJ:  cpu time      0.7713: real time      0.7727
    TRIAL :  cpu time    103.4814: real time    103.8796
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0600: real time      0.0602
    --------------------------------------------
      LOOP:  cpu time    104.6430: real time    105.0438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2529162E-03  (-0.1903072E-03)
 number of electron       9.0000000 magnetization      -0.0000002
 augmentation part       -0.0031832 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.28538498
  -Hartree energ DENC   =      -325.01599179
  -exchange      EXHF   =        19.65642600
  -V(xc)+E(xc)   XCENC  =       -50.25791577
  PAW double counting   =     63071.20093602   -63010.62900799
  entropy T*S    EENTRO =        -0.00139110
  eigenvalues    EBANDS =       -32.61324815
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14891516 eV

  energy without entropy =       -8.14752406  energy(sigma->0) =       -8.14845146
  exchange ACFDT corr.  =        -0.00124803  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3267: real time      0.3278
    SETDIJ:  cpu time      0.7703: real time      0.7717
    TRIAL :  cpu time    103.4261: real time    103.8212
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0601: real time      0.0603
    --------------------------------------------
      LOOP:  cpu time    104.5852: real time    104.9830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1301271E-03  (-0.8064487E-04)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0031828 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.28538498
  -Hartree energ DENC   =      -325.08703642
  -exchange      EXHF   =        19.65705233
  -V(xc)+E(xc)   XCENC  =       -50.25772122
  PAW double counting   =     63089.17916742   -63028.60727072
  entropy T*S    EENTRO =        -0.00138792
  eigenvalues    EBANDS =       -32.54312677
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14904528 eV

  energy without entropy =       -8.14765736  energy(sigma->0) =       -8.14858264
  exchange ACFDT corr.  =        -0.00124700  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3280: real time      0.3290
    SETDIJ:  cpu time      0.7713: real time      0.7726
    TRIAL :  cpu time    103.7828: real time    104.1808
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0602: real time      0.0604
    --------------------------------------------
      LOOP:  cpu time    104.9443: real time    105.3449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5955269E-04  (-0.5504172E-04)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0031804 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.28538498
  -Hartree energ DENC   =      -325.11907550
  -exchange      EXHF   =        19.65748356
  -V(xc)+E(xc)   XCENC  =       -50.25757590
  PAW double counting   =     63107.55338693   -63046.98156423
  entropy T*S    EENTRO =        -0.00138351
  eigenvalues    EBANDS =       -32.51165298
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14910484 eV

  energy without entropy =       -8.14772132  energy(sigma->0) =       -8.14864366
  exchange ACFDT corr.  =        -0.00124593  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3282: real time      0.3293
    SETDIJ:  cpu time      0.7724: real time      0.7737
    TRIAL :  cpu time    102.6300: real time    103.0224
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0597: real time      0.0599
    --------------------------------------------
      LOOP:  cpu time    103.7923: real time    104.1873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4361711E-04  (-0.3264812E-04)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0031767 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.28538498
  -Hartree energ DENC   =      -325.11753190
  -exchange      EXHF   =        19.65762346
  -V(xc)+E(xc)   XCENC  =       -50.25752558
  PAW double counting   =     63123.73192273   -63063.16008706
  entropy T*S    EENTRO =        -0.00137810
  eigenvalues    EBANDS =       -32.51344778
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14914845 eV

  energy without entropy =       -8.14777035  energy(sigma->0) =       -8.14868908
  exchange ACFDT corr.  =        -0.00124405  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3272: real time      0.3283
    SETDIJ:  cpu time      0.7724: real time      0.7737
    TRIAL :  cpu time    103.6357: real time    104.0354
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0593: real time      0.0595
    --------------------------------------------
      LOOP:  cpu time    104.7966: real time    105.1990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2469767E-04  (-0.1712936E-04)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0031723 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.28538498
  -Hartree energ DENC   =      -325.10189737
  -exchange      EXHF   =        19.65756862
  -V(xc)+E(xc)   XCENC  =       -50.25754299
  PAW double counting   =     63137.67890470   -63077.10703873
  entropy T*S    EENTRO =        -0.00137248
  eigenvalues    EBANDS =       -32.52907047
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14917315 eV

  energy without entropy =       -8.14780067  energy(sigma->0) =       -8.14871566
  exchange ACFDT corr.  =        -0.00124160  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3283: real time      0.3294
    SETDIJ:  cpu time      0.7713: real time      0.7727
    TRIAL :  cpu time    103.5959: real time    103.9930
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0596: real time      0.0598
    --------------------------------------------
      LOOP:  cpu time    104.7572: real time    105.1570

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1336657E-04  (-0.9440435E-05)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0031676 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.28538498
  -Hartree energ DENC   =      -325.08814384
  -exchange      EXHF   =        19.65745491
  -V(xc)+E(xc)   XCENC  =       -50.25758302
  PAW double counting   =     63150.21383309   -63089.64195004
  entropy T*S    EENTRO =        -0.00136719
  eigenvalues    EBANDS =       -32.54270633
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14918652 eV

  energy without entropy =       -8.14781933  energy(sigma->0) =       -8.14873079
  exchange ACFDT corr.  =        -0.00123903  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3282: real time      0.3293
    SETDIJ:  cpu time      0.7719: real time      0.7733
    TRIAL :  cpu time    103.5126: real time    103.9105
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time    103.2280: real time    103.6074
    CHARGE:  cpu time      0.0592: real time      0.0595
    --------------------------------------------
      LOOP:  cpu time    207.9019: real time    208.6818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7038184E-05  (-0.4439126E-05)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0031631 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.28538498
  -Hartree energ DENC   =      -325.08246925
  -exchange      EXHF   =        19.65732123
  -V(xc)+E(xc)   XCENC  =       -50.25761670
  PAW double counting   =     63161.80803040   -63101.23615553
  entropy T*S    EENTRO =        -0.00136249
  eigenvalues    EBANDS =       -32.54826185
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14919355 eV

  energy without entropy =       -8.14783106  energy(sigma->0) =       -8.14873939
  exchange ACFDT corr.  =        -0.00123665  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9841


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2505       2 -71.1185       3 -71.2623
 
 
 
 E-fermi :   1.8152     XC(G=0):  -4.3973     alpha+bet : -7.1006

 Fermi energy:         1.8152229933

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8231      1.00000
      2      -9.7751      1.00000
      3      -6.5192      1.00000
      4      -2.3589      1.00000
      5       2.3830     -0.00022
      6       4.8835     -0.00000
      7       5.2348     -0.00000
      8       9.1240      0.00000
      9       9.4215      0.00000
     10      14.9646      0.00000
     11      14.9655      0.00000
     12      15.0904      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5749      1.00000
      2      -9.5256      1.00000
      3      -6.2669      1.00000
      4      -2.1121      1.00000
      5       2.5946     -0.00000
      6       5.0870     -0.00000
      7       5.4368     -0.00000
      8       9.2903      0.00000
      9       9.6076      0.00000
     10      11.7878      0.00000
     11      13.1600      0.00000
     12      13.2592      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5749      1.00000
      2      -9.5256      1.00000
      3      -6.2669      1.00000
      4      -2.1121      1.00000
      5       2.5946     -0.00000
      6       5.0870     -0.00000
      7       5.4368     -0.00000
      8       9.2903      0.00000
      9       9.6076      0.00000
     10      11.7878      0.00000
     11      13.1600      0.00000
     12      13.2592      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5749      1.00000
      2      -9.5256      1.00000
      3      -6.2669      1.00000
      4      -2.1121      1.00000
      5       2.5946     -0.00000
      6       5.0870     -0.00000
      7       5.4368     -0.00000
      8       9.2903      0.00000
      9       9.6076      0.00000
     10      11.7878      0.00000
     11      13.1600      0.00000
     12      13.2592      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8299      1.00000
      2      -8.7759      1.00000
      3      -5.5087      1.00000
      4      -1.3687      1.00000
      5       3.2191     -0.00000
      6       5.6738     -0.00000
      7       6.0303     -0.00000
      8       7.9040      0.00000
      9       9.5135      0.00000
     10       9.9328      0.00000
     11      10.3279      0.00000
     12      11.6322      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8299      1.00000
      2      -8.7759      1.00000
      3      -5.5087      1.00000
      4      -1.3687      1.00000
      5       3.2191     -0.00000
      6       5.6738     -0.00000
      7       6.0303     -0.00000
      8       7.9040      0.00000
      9       9.5135      0.00000
     10       9.9328      0.00000
     11      10.3279      0.00000
     12      11.6322      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8299      1.00000
      2      -8.7759      1.00000
      3      -5.5087      1.00000
      4      -1.3687      1.00000
      5       3.2191     -0.00000
      6       5.6738     -0.00000
      7       6.0303     -0.00000
      8       7.9040      0.00000
      9       9.5135      0.00000
     10       9.9328      0.00000
     11      10.3279      0.00000
     12      11.6322      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5865      1.00000
      2      -7.5234      1.00000
      3      -4.2440      1.00000
      4      -0.1404      1.00000
      5       3.7533     -0.00000
      6       4.5877     -0.00000
      7       6.0040     -0.00000
      8       6.7843     -0.00000
      9       7.0961     -0.00000
     10       8.7814      0.00000
     11      10.4698      0.00000
     12      10.7980      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5865      1.00000
      2      -7.5234      1.00000
      3      -4.2440      1.00000
      4      -0.1404      1.00000
      5       3.7533     -0.00000
      6       4.5877     -0.00000
      7       6.0040     -0.00000
      8       6.7843     -0.00000
      9       7.0961     -0.00000
     10       8.7814      0.00000
     11      10.4698      0.00000
     12      10.7980      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5865      1.00000
      2      -7.5234      1.00000
      3      -4.2440      1.00000
      4      -0.1404      1.00000
      5       3.7533     -0.00000
      6       4.5877     -0.00000
      7       6.0040     -0.00000
      8       6.7843     -0.00000
      9       7.0961     -0.00000
     10       8.7814      0.00000
     11      10.4698      0.00000
     12      10.7980      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8407      1.00000
      2      -5.7664      1.00000
      3      -2.5023      1.00000
      4       0.3364      1.00000
      5       1.7288      0.82619
      6       2.5706     -0.00000
      7       5.5864     -0.00000
      8       5.8441     -0.00000
      9       8.1968      0.00000
     10       8.4631      0.00000
     11       9.1483      0.00000
     12       9.6866      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8407      1.00000
      2      -5.7664      1.00000
      3      -2.5023      1.00000
      4       0.3364      1.00000
      5       1.7288      0.82619
      6       2.5706     -0.00000
      7       5.5864     -0.00000
      8       5.8441     -0.00000
      9       8.1968      0.00000
     10       8.4631      0.00000
     11       9.1483      0.00000
     12       9.6866      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8407      1.00000
      2      -5.7664      1.00000
      3      -2.5023      1.00000
      4       0.3364      1.00000
      5       1.7288      0.82619
      6       2.5706     -0.00000
      7       5.5864     -0.00000
      8       5.8441     -0.00000
      9       8.1968      0.00000
     10       8.4631      0.00000
     11       9.1483      0.00000
     12       9.6866      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5887      1.00000
      2      -3.5339      1.00000
      3      -2.8541      1.00000
      4      -0.8652      1.00000
      5       0.1060      1.00000
      6       2.5825     -0.00000
      7       3.8560     -0.00000
      8       6.2265     -0.00000
      9       7.7825      0.00000
     10       9.2926      0.00000
     11       9.6127      0.00000
     12      10.9531      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5887      1.00000
      2      -3.5339      1.00000
      3      -2.8541      1.00000
      4      -0.8652      1.00000
      5       0.1060      1.00000
      6       2.5825     -0.00000
      7       3.8560     -0.00000
      8       6.2265     -0.00000
      9       7.7825      0.00000
     10       9.2926      0.00000
     11       9.6127      0.00000
     12      10.9531      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5887      1.00000
      2      -3.5339      1.00000
      3      -2.8541      1.00000
      4      -0.8652      1.00000
      5       0.1060      1.00000
      6       2.5825     -0.00000
      7       3.8560     -0.00000
      8       6.2265     -0.00000
      9       7.7825      0.00000
     10       9.2926      0.00000
     11       9.6127      0.00000
     12      10.9531      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0783      1.00000
      2      -9.0259      1.00000
      3      -5.7616      1.00000
      4      -1.6166      1.00000
      5       3.0140     -0.00000
      6       5.4875     -0.00000
      7       5.8373     -0.00000
      8       9.3779      0.00000
      9       9.7601      0.00000
     10      10.2561      0.00000
     11      10.2654      0.00000
     12      11.3676      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0783      1.00000
      2      -9.0259      1.00000
      3      -5.7616      1.00000
      4      -1.6166      1.00000
      5       3.0140     -0.00000
      6       5.4875     -0.00000
      7       5.8373     -0.00000
      8       9.3779      0.00000
      9       9.7601      0.00000
     10      10.2561      0.00000
     11      10.2654      0.00000
     12      11.3676      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0783      1.00000
      2      -9.0259      1.00000
      3      -5.7616      1.00000
      4      -1.6166      1.00000
      5       3.0140     -0.00000
      6       5.4875     -0.00000
      7       5.8373     -0.00000
      8       9.3779      0.00000
      9       9.7601      0.00000
     10      10.2561      0.00000
     11      10.2654      0.00000
     12      11.3676      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0841      1.00000
      2      -8.0245      1.00000
      3      -4.7491      1.00000
      4      -0.6252      1.00000
      5       3.8097     -0.00000
      6       5.8800     -0.00000
      7       6.4641     -0.00000
      8       6.7931     -0.00000
      9       7.9000      0.00000
     10       8.4816      0.00000
     11      10.1244      0.00000
     12      10.2374      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0841      1.00000
      2      -8.0245      1.00000
      3      -4.7491      1.00000
      4      -0.6252      1.00000
      5       3.8097     -0.00000
      6       5.8800     -0.00000
      7       6.4641     -0.00000
      8       6.7931     -0.00000
      9       7.9000      0.00000
     10       8.4816      0.00000
     11      10.1244      0.00000
     12      10.2374      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0841      1.00000
      2      -8.0245      1.00000
      3      -4.7491      1.00000
      4      -0.6252      1.00000
      5       3.8097     -0.00000
      6       5.8800     -0.00000
      7       6.4641     -0.00000
      8       6.7931     -0.00000
      9       7.9000      0.00000
     10       8.4816      0.00000
     11      10.1244      0.00000
     12      10.2374      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0841      1.00000
      2      -8.0245      1.00000
      3      -4.7491      1.00000
      4      -0.6252      1.00000
      5       3.8097     -0.00000
      6       5.8800     -0.00000
      7       6.4641     -0.00000
      8       6.7931     -0.00000
      9       7.9000      0.00000
     10       8.4816      0.00000
     11      10.1244      0.00000
     12      10.2374      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0841      1.00000
      2      -8.0245      1.00000
      3      -4.7491      1.00000
      4      -0.6252      1.00000
      5       3.8097     -0.00000
      6       5.8800     -0.00000
      7       6.4641     -0.00000
      8       6.7931     -0.00000
      9       7.9000      0.00000
     10       8.4816      0.00000
     11      10.1244      0.00000
     12      10.2374      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0841      1.00000
      2      -8.0245      1.00000
      3      -4.7491      1.00000
      4      -0.6252      1.00000
      5       3.8097     -0.00000
      6       5.8800     -0.00000
      7       6.4641     -0.00000
      8       6.7931     -0.00000
      9       7.9000      0.00000
     10       8.4816      0.00000
     11      10.1244      0.00000
     12      10.2374      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5896      1.00000
      2      -6.5185      1.00000
      3      -3.2367      1.00000
      4       0.7790      1.00000
      5       2.4503     -0.00003
      6       4.3327     -0.00000
      7       5.2629     -0.00000
      8       7.0389     -0.00000
      9       7.2820      0.00000
     10       7.8557      0.00000
     11       8.1227      0.00000
     12       9.2723      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5896      1.00000
      2      -6.5185      1.00000
      3      -3.2367      1.00000
      4       0.7790      1.00000
      5       2.4503     -0.00003
      6       4.3327     -0.00000
      7       5.2629     -0.00000
      8       7.0389     -0.00000
      9       7.2820      0.00000
     10       7.8557      0.00000
     11       8.1227      0.00000
     12       9.2723      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5896      1.00000
      2      -6.5185      1.00000
      3      -3.2367      1.00000
      4       0.7790      1.00000
      5       2.4503     -0.00003
      6       4.3327     -0.00000
      7       5.2629     -0.00000
      8       7.0389     -0.00000
      9       7.2820      0.00000
     10       7.8557      0.00000
     11       8.1227      0.00000
     12       9.2723      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5896      1.00000
      2      -6.5185      1.00000
      3      -3.2367      1.00000
      4       0.7790      1.00000
      5       2.4503     -0.00003
      6       4.3327     -0.00000
      7       5.2629     -0.00000
      8       7.0389     -0.00000
      9       7.2820      0.00000
     10       7.8557      0.00000
     11       8.1227      0.00000
     12       9.2723      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5896      1.00000
      2      -6.5185      1.00000
      3      -3.2367      1.00000
      4       0.7790      1.00000
      5       2.4503     -0.00003
      6       4.3327     -0.00000
      7       5.2629     -0.00000
      8       7.0389     -0.00000
      9       7.2820      0.00000
     10       7.8557      0.00000
     11       8.1227      0.00000
     12       9.2723      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5896      1.00000
      2      -6.5185      1.00000
      3      -3.2367      1.00000
      4       0.7790      1.00000
      5       2.4503     -0.00003
      6       4.3327     -0.00000
      7       5.2629     -0.00000
      8       7.0389     -0.00000
      9       7.2820      0.00000
     10       7.8557      0.00000
     11       8.1227      0.00000
     12       9.2723      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5900      1.00000
      2      -4.5120      1.00000
      3      -1.5207      1.00000
      4      -0.8010      1.00000
      5       1.1158      1.00000
      6       2.8709     -0.00000
      7       4.2387     -0.00000
      8       6.4575     -0.00000
      9       6.9700     -0.00000
     10       8.0651      0.00000
     11       8.6431      0.00000
     12       9.3552      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5900      1.00000
      2      -4.5120      1.00000
      3      -1.5207      1.00000
      4      -0.8010      1.00000
      5       1.1158      1.00000
      6       2.8709     -0.00000
      7       4.2387     -0.00000
      8       6.4575     -0.00000
      9       6.9700     -0.00000
     10       8.0651      0.00000
     11       8.6431      0.00000
     12       9.3552      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5900      1.00000
      2      -4.5120      1.00000
      3      -1.5207      1.00000
      4      -0.8010      1.00000
      5       1.1158      1.00000
      6       2.8709     -0.00000
      7       4.2387     -0.00000
      8       6.4575     -0.00000
      9       6.9700     -0.00000
     10       8.0651      0.00000
     11       8.6431      0.00000
     12       9.3552      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5900      1.00000
      2      -4.5120      1.00000
      3      -1.5207      1.00000
      4      -0.8010      1.00000
      5       1.1158      1.00000
      6       2.8709     -0.00000
      7       4.2387     -0.00000
      8       6.4575     -0.00000
      9       6.9700     -0.00000
     10       8.0651      0.00000
     11       8.6431      0.00000
     12       9.3552      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5900      1.00000
      2      -4.5120      1.00000
      3      -1.5207      1.00000
      4      -0.8010      1.00000
      5       1.1158      1.00000
      6       2.8709     -0.00000
      7       4.2387     -0.00000
      8       6.4575     -0.00000
      9       6.9700     -0.00000
     10       8.0651      0.00000
     11       8.6431      0.00000
     12       9.3552      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5900      1.00000
      2      -4.5120      1.00000
      3      -1.5207      1.00000
      4      -0.8010      1.00000
      5       1.1158      1.00000
      6       2.8709     -0.00000
      7       4.2387     -0.00000
      8       6.4575     -0.00000
      9       6.9700     -0.00000
     10       8.0651      0.00000
     11       8.6431      0.00000
     12       9.3552      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0988      1.00000
      2      -4.0829      1.00000
      3      -2.3346      1.00000
      4      -1.6468      1.00000
      5       1.2137      1.00009
      6       1.5899      1.03342
      7       5.1095     -0.00000
      8       5.1882     -0.00000
      9       6.5209     -0.00000
     10       8.2687      0.00000
     11       9.0355      0.00000
     12       9.4053      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0988      1.00000
      2      -4.0829      1.00000
      3      -2.3346      1.00000
      4      -1.6468      1.00000
      5       1.2137      1.00009
      6       1.5899      1.03342
      7       5.1095     -0.00000
      8       5.1882     -0.00000
      9       6.5209     -0.00000
     10       8.2687      0.00000
     11       9.0355      0.00000
     12       9.4054      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0988      1.00000
      2      -4.0829      1.00000
      3      -2.3346      1.00000
      4      -1.6468      1.00000
      5       1.2137      1.00009
      6       1.5899      1.03342
      7       5.1095     -0.00000
      8       5.1882     -0.00000
      9       6.5209     -0.00000
     10       8.2687      0.00000
     11       9.0355      0.00000
     12       9.4053      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8390      1.00000
      2      -6.7687      1.00000
      3      -3.4851      1.00000
      4       0.5893      1.00000
      5       4.3010     -0.00000
      6       4.6448     -0.00000
      7       5.4193     -0.00000
      8       6.2765     -0.00000
      9       7.0570     -0.00000
     10       7.4259      0.00000
     11       7.7365      0.00000
     12       9.6711      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.8390      1.00000
      2      -6.7687      1.00000
      3      -3.4851      1.00000
      4       0.5893      1.00000
      5       4.3010     -0.00000
      6       4.6448     -0.00000
      7       5.4193     -0.00000
      8       6.2765     -0.00000
      9       7.0570     -0.00000
     10       7.4259      0.00000
     11       7.7365      0.00000
     12       9.6725      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8390      1.00000
      2      -6.7687      1.00000
      3      -3.4851      1.00000
      4       0.5893      1.00000
      5       4.3010     -0.00000
      6       4.6448     -0.00000
      7       5.4193     -0.00000
      8       6.2765     -0.00000
      9       7.0570     -0.00000
     10       7.4259      0.00000
     11       7.7365      0.00000
     12       9.6724      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0904      1.00000
      2      -5.0078      1.00000
      3      -1.7570      1.00000
      4       1.0539      1.00000
      5       2.3794     -0.00024
      6       3.2330     -0.00000
      7       3.8048     -0.00000
      8       5.5886     -0.00000
      9       6.4843     -0.00000
     10       6.7233     -0.00000
     11       8.5360      0.00000
     12       9.0487      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0904      1.00000
      2      -5.0078      1.00000
      3      -1.7570      1.00000
      4       1.0539      1.00000
      5       2.3794     -0.00024
      6       3.2330     -0.00000
      7       3.8048     -0.00000
      8       5.5886     -0.00000
      9       6.4843     -0.00000
     10       6.7233     -0.00000
     11       8.5360      0.00000
     12       9.0487      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0904      1.00000
      2      -5.0078      1.00000
      3      -1.7570      1.00000
      4       1.0539      1.00000
      5       2.3794     -0.00024
      6       3.2330     -0.00000
      7       3.8048     -0.00000
      8       5.5886     -0.00000
      9       6.4843     -0.00000
     10       6.7233     -0.00000
     11       8.5360      0.00000
     12       9.0487      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0904      1.00000
      2      -5.0078      1.00000
      3      -1.7570      1.00000
      4       1.0539      1.00000
      5       2.3794     -0.00024
      6       3.2330     -0.00000
      7       3.8048     -0.00000
      8       5.5886     -0.00000
      9       6.4843     -0.00000
     10       6.7233     -0.00000
     11       8.5360      0.00000
     12       9.0487      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0904      1.00000
      2      -5.0078      1.00000
      3      -1.7570      1.00000
      4       1.0539      1.00000
      5       2.3794     -0.00024
      6       3.2330     -0.00000
      7       3.8048     -0.00000
      8       5.5886     -0.00000
      9       6.4843     -0.00000
     10       6.7233     -0.00000
     11       8.5360      0.00000
     12       9.0487      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0904      1.00000
      2      -5.0078      1.00000
      3      -1.7570      1.00000
      4       1.0539      1.00000
      5       2.3794     -0.00024
      6       3.2330     -0.00000
      7       3.8048     -0.00000
      8       5.5886     -0.00000
      9       6.4843     -0.00000
     10       6.7233     -0.00000
     11       8.5360      0.00000
     12       9.0487      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8372      1.00000
      2      -2.7774      1.00000
      3      -2.1153      1.00000
      4      -0.1283      1.00000
      5       0.8066      1.00000
      6       2.8232     -0.00000
      7       3.7478     -0.00000
      8       4.5888     -0.00000
      9       5.4763     -0.00000
     10       6.9170     -0.00000
     11       8.3129      0.00000
     12       8.5813      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8372      1.00000
      2      -2.7774      1.00000
      3      -2.1153      1.00000
      4      -0.1283      1.00000
      5       0.8066      1.00000
      6       2.8232     -0.00000
      7       3.7478     -0.00000
      8       4.5888     -0.00000
      9       5.4763     -0.00000
     10       6.9169     -0.00000
     11       8.3129      0.00000
     12       8.5813      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8372      1.00000
      2      -2.7774      1.00000
      3      -2.1153      1.00000
      4      -0.1283      1.00000
      5       0.8066      1.00000
      6       2.8232     -0.00000
      7       3.7478     -0.00000
      8       4.5888     -0.00000
      9       5.4763     -0.00000
     10       6.9170     -0.00000
     11       8.3129      0.00000
     12       8.5813      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8372      1.00000
      2      -2.7774      1.00000
      3      -2.1153      1.00000
      4      -0.1283      1.00000
      5       0.8066      1.00000
      6       2.8232     -0.00000
      7       3.7478     -0.00000
      8       4.5888     -0.00000
      9       5.4763     -0.00000
     10       6.9170     -0.00000
     11       8.3129      0.00000
     12       8.5813      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8372      1.00000
      2      -2.7774      1.00000
      3      -2.1153      1.00000
      4      -0.1283      1.00000
      5       0.8066      1.00000
      6       2.8232     -0.00000
      7       3.7478     -0.00000
      8       4.5888     -0.00000
      9       5.4763     -0.00000
     10       6.9170     -0.00000
     11       8.3129      0.00000
     12       8.5813      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8372      1.00000
      2      -2.7774      1.00000
      3      -2.1153      1.00000
      4      -0.1283      1.00000
      5       0.8066      1.00000
      6       2.8232     -0.00000
      7       3.7478     -0.00000
      8       4.5888     -0.00000
      9       5.4763     -0.00000
     10       6.9169     -0.00000
     11       8.3129      0.00000
     12       8.5813      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0866      1.00000
      2      -3.0053      1.00000
      3      -0.1906      1.00000
      4       0.2872      1.00000
      5       0.8843      1.00000
      6       2.1301     -0.02401
      7       3.0260     -0.00000
      8       4.3381     -0.00000
      9       5.6282     -0.00000
     10       5.9367     -0.00000
     11       7.9951      0.00000
     12       9.0832      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0866      1.00000
      2      -3.0053      1.00000
      3      -0.1906      1.00000
      4       0.2872      1.00000
      5       0.8843      1.00000
      6       2.1301     -0.02401
      7       3.0260     -0.00000
      8       4.3381     -0.00000
      9       5.6282     -0.00000
     10       5.9367     -0.00000
     11       7.9951      0.00000
     12       9.0832      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0866      1.00000
      2      -3.0053      1.00000
      3      -0.1906      1.00000
      4       0.2872      1.00000
      5       0.8843      1.00000
      6       2.1301     -0.02401
      7       3.0260     -0.00000
      8       4.3381     -0.00000
      9       5.6282     -0.00000
     10       5.9367     -0.00000
     11       7.9951      0.00000
     12       9.0832      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.6165      1.00000
      2      -2.5752      1.00000
      3      -0.8914      1.00000
      4      -0.1773      1.00000
      5       0.0914      1.00000
      6       1.8774      0.24821
      7       3.2340     -0.00000
      8       3.2424     -0.00000
      9       5.5106     -0.00000
     10       6.5577     -0.00000
     11       6.5979     -0.00000
     12       8.7177      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6165      1.00000
      2      -2.5752      1.00000
      3      -0.8914      1.00000
      4      -0.1773      1.00000
      5       0.0914      1.00000
      6       1.8774      0.24821
      7       3.2340     -0.00000
      8       3.2424     -0.00000
      9       5.5106     -0.00000
     10       6.5577     -0.00000
     11       6.5979     -0.00000
     12       8.7177      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6165      1.00000
      2      -2.5752      1.00000
      3      -0.8914      1.00000
      4      -0.1773      1.00000
      5       0.0914      1.00000
      6       1.8774      0.24821
      7       3.2340     -0.00000
      8       3.2424     -0.00000
      9       5.5106     -0.00000
     10       6.5577     -0.00000
     11       6.5979     -0.00000
     12       8.7177      0.00000
 Fermi energy:         1.8152229933

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8231      1.00000
      2      -9.7751      1.00000
      3      -6.5192      1.00000
      4      -2.3589      1.00000
      5       2.3830     -0.00022
      6       4.8835     -0.00000
      7       5.2348     -0.00000
      8       9.1240      0.00000
      9       9.4215      0.00000
     10      14.9646      0.00000
     11      14.9668      0.00000
     12      15.0904      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5749      1.00000
      2      -9.5256      1.00000
      3      -6.2669      1.00000
      4      -2.1121      1.00000
      5       2.5946     -0.00000
      6       5.0870     -0.00000
      7       5.4368     -0.00000
      8       9.2903      0.00000
      9       9.6076      0.00000
     10      11.7878      0.00000
     11      13.1600      0.00000
     12      13.2592      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5749      1.00000
      2      -9.5256      1.00000
      3      -6.2669      1.00000
      4      -2.1121      1.00000
      5       2.5946     -0.00000
      6       5.0870     -0.00000
      7       5.4368     -0.00000
      8       9.2903      0.00000
      9       9.6076      0.00000
     10      11.7878      0.00000
     11      13.1600      0.00000
     12      13.2592      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5749      1.00000
      2      -9.5256      1.00000
      3      -6.2669      1.00000
      4      -2.1121      1.00000
      5       2.5946     -0.00000
      6       5.0870     -0.00000
      7       5.4368     -0.00000
      8       9.2903      0.00000
      9       9.6076      0.00000
     10      11.7878      0.00000
     11      13.1600      0.00000
     12      13.2592      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8299      1.00000
      2      -8.7759      1.00000
      3      -5.5087      1.00000
      4      -1.3687      1.00000
      5       3.2191     -0.00000
      6       5.6738     -0.00000
      7       6.0303     -0.00000
      8       7.9040      0.00000
      9       9.5135      0.00000
     10       9.9328      0.00000
     11      10.3279      0.00000
     12      11.6322      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8299      1.00000
      2      -8.7759      1.00000
      3      -5.5087      1.00000
      4      -1.3687      1.00000
      5       3.2191     -0.00000
      6       5.6738     -0.00000
      7       6.0303     -0.00000
      8       7.9040      0.00000
      9       9.5135      0.00000
     10       9.9328      0.00000
     11      10.3279      0.00000
     12      11.6322      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8299      1.00000
      2      -8.7759      1.00000
      3      -5.5087      1.00000
      4      -1.3687      1.00000
      5       3.2191     -0.00000
      6       5.6738     -0.00000
      7       6.0303     -0.00000
      8       7.9040      0.00000
      9       9.5135      0.00000
     10       9.9328      0.00000
     11      10.3279      0.00000
     12      11.6322      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5865      1.00000
      2      -7.5234      1.00000
      3      -4.2440      1.00000
      4      -0.1404      1.00000
      5       3.7533     -0.00000
      6       4.5877     -0.00000
      7       6.0040     -0.00000
      8       6.7843     -0.00000
      9       7.0961     -0.00000
     10       8.7814      0.00000
     11      10.4698      0.00000
     12      10.7980      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5865      1.00000
      2      -7.5234      1.00000
      3      -4.2440      1.00000
      4      -0.1404      1.00000
      5       3.7533     -0.00000
      6       4.5877     -0.00000
      7       6.0040     -0.00000
      8       6.7843     -0.00000
      9       7.0961     -0.00000
     10       8.7814      0.00000
     11      10.4698      0.00000
     12      10.7980      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5865      1.00000
      2      -7.5234      1.00000
      3      -4.2440      1.00000
      4      -0.1404      1.00000
      5       3.7533     -0.00000
      6       4.5877     -0.00000
      7       6.0040     -0.00000
      8       6.7843     -0.00000
      9       7.0961     -0.00000
     10       8.7814      0.00000
     11      10.4698      0.00000
     12      10.7980      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8407      1.00000
      2      -5.7664      1.00000
      3      -2.5023      1.00000
      4       0.3364      1.00000
      5       1.7288      0.82619
      6       2.5706     -0.00000
      7       5.5864     -0.00000
      8       5.8441     -0.00000
      9       8.1968      0.00000
     10       8.4631      0.00000
     11       9.1483      0.00000
     12       9.6866      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8407      1.00000
      2      -5.7664      1.00000
      3      -2.5023      1.00000
      4       0.3364      1.00000
      5       1.7288      0.82619
      6       2.5706     -0.00000
      7       5.5864     -0.00000
      8       5.8441     -0.00000
      9       8.1968      0.00000
     10       8.4631      0.00000
     11       9.1483      0.00000
     12       9.6866      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8407      1.00000
      2      -5.7664      1.00000
      3      -2.5023      1.00000
      4       0.3364      1.00000
      5       1.7288      0.82619
      6       2.5706     -0.00000
      7       5.5864     -0.00000
      8       5.8441     -0.00000
      9       8.1968      0.00000
     10       8.4631      0.00000
     11       9.1483      0.00000
     12       9.6866      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5887      1.00000
      2      -3.5339      1.00000
      3      -2.8541      1.00000
      4      -0.8652      1.00000
      5       0.1060      1.00000
      6       2.5825     -0.00000
      7       3.8560     -0.00000
      8       6.2265     -0.00000
      9       7.7825      0.00000
     10       9.2926      0.00000
     11       9.6127      0.00000
     12      10.9531      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5887      1.00000
      2      -3.5339      1.00000
      3      -2.8541      1.00000
      4      -0.8652      1.00000
      5       0.1060      1.00000
      6       2.5825     -0.00000
      7       3.8560     -0.00000
      8       6.2265     -0.00000
      9       7.7825      0.00000
     10       9.2926      0.00000
     11       9.6127      0.00000
     12      10.9531      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5887      1.00000
      2      -3.5339      1.00000
      3      -2.8541      1.00000
      4      -0.8652      1.00000
      5       0.1060      1.00000
      6       2.5825     -0.00000
      7       3.8560     -0.00000
      8       6.2265     -0.00000
      9       7.7825      0.00000
     10       9.2926      0.00000
     11       9.6127      0.00000
     12      10.9531      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0783      1.00000
      2      -9.0259      1.00000
      3      -5.7616      1.00000
      4      -1.6166      1.00000
      5       3.0140     -0.00000
      6       5.4875     -0.00000
      7       5.8373     -0.00000
      8       9.3779      0.00000
      9       9.7601      0.00000
     10      10.2561      0.00000
     11      10.2654      0.00000
     12      11.3676      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0783      1.00000
      2      -9.0259      1.00000
      3      -5.7616      1.00000
      4      -1.6166      1.00000
      5       3.0140     -0.00000
      6       5.4875     -0.00000
      7       5.8373     -0.00000
      8       9.3779      0.00000
      9       9.7601      0.00000
     10      10.2561      0.00000
     11      10.2654      0.00000
     12      11.3676      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0783      1.00000
      2      -9.0259      1.00000
      3      -5.7616      1.00000
      4      -1.6166      1.00000
      5       3.0140     -0.00000
      6       5.4875     -0.00000
      7       5.8373     -0.00000
      8       9.3779      0.00000
      9       9.7601      0.00000
     10      10.2561      0.00000
     11      10.2654      0.00000
     12      11.3676      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0841      1.00000
      2      -8.0245      1.00000
      3      -4.7491      1.00000
      4      -0.6252      1.00000
      5       3.8097     -0.00000
      6       5.8800     -0.00000
      7       6.4641     -0.00000
      8       6.7931     -0.00000
      9       7.9000      0.00000
     10       8.4816      0.00000
     11      10.1244      0.00000
     12      10.2374      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0841      1.00000
      2      -8.0245      1.00000
      3      -4.7491      1.00000
      4      -0.6252      1.00000
      5       3.8097     -0.00000
      6       5.8800     -0.00000
      7       6.4641     -0.00000
      8       6.7931     -0.00000
      9       7.9000      0.00000
     10       8.4816      0.00000
     11      10.1244      0.00000
     12      10.2374      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0841      1.00000
      2      -8.0245      1.00000
      3      -4.7491      1.00000
      4      -0.6252      1.00000
      5       3.8097     -0.00000
      6       5.8800     -0.00000
      7       6.4641     -0.00000
      8       6.7931     -0.00000
      9       7.9000      0.00000
     10       8.4816      0.00000
     11      10.1244      0.00000
     12      10.2374      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0841      1.00000
      2      -8.0245      1.00000
      3      -4.7491      1.00000
      4      -0.6252      1.00000
      5       3.8097     -0.00000
      6       5.8800     -0.00000
      7       6.4641     -0.00000
      8       6.7931     -0.00000
      9       7.9000      0.00000
     10       8.4816      0.00000
     11      10.1244      0.00000
     12      10.2374      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0841      1.00000
      2      -8.0245      1.00000
      3      -4.7491      1.00000
      4      -0.6252      1.00000
      5       3.8097     -0.00000
      6       5.8800     -0.00000
      7       6.4641     -0.00000
      8       6.7931     -0.00000
      9       7.9000      0.00000
     10       8.4816      0.00000
     11      10.1244      0.00000
     12      10.2374      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0841      1.00000
      2      -8.0245      1.00000
      3      -4.7491      1.00000
      4      -0.6252      1.00000
      5       3.8097     -0.00000
      6       5.8800     -0.00000
      7       6.4641     -0.00000
      8       6.7931     -0.00000
      9       7.9000      0.00000
     10       8.4816      0.00000
     11      10.1244      0.00000
     12      10.2374      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5896      1.00000
      2      -6.5185      1.00000
      3      -3.2367      1.00000
      4       0.7790      1.00000
      5       2.4503     -0.00003
      6       4.3327     -0.00000
      7       5.2629     -0.00000
      8       7.0389     -0.00000
      9       7.2820      0.00000
     10       7.8557      0.00000
     11       8.1227      0.00000
     12       9.2723      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5896      1.00000
      2      -6.5185      1.00000
      3      -3.2367      1.00000
      4       0.7790      1.00000
      5       2.4503     -0.00003
      6       4.3327     -0.00000
      7       5.2629     -0.00000
      8       7.0389     -0.00000
      9       7.2820      0.00000
     10       7.8557      0.00000
     11       8.1227      0.00000
     12       9.2723      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5896      1.00000
      2      -6.5185      1.00000
      3      -3.2367      1.00000
      4       0.7790      1.00000
      5       2.4503     -0.00003
      6       4.3327     -0.00000
      7       5.2629     -0.00000
      8       7.0389     -0.00000
      9       7.2820      0.00000
     10       7.8557      0.00000
     11       8.1227      0.00000
     12       9.2723      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5896      1.00000
      2      -6.5185      1.00000
      3      -3.2367      1.00000
      4       0.7790      1.00000
      5       2.4503     -0.00003
      6       4.3327     -0.00000
      7       5.2629     -0.00000
      8       7.0389     -0.00000
      9       7.2820      0.00000
     10       7.8557      0.00000
     11       8.1227      0.00000
     12       9.2723      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5896      1.00000
      2      -6.5185      1.00000
      3      -3.2367      1.00000
      4       0.7790      1.00000
      5       2.4503     -0.00003
      6       4.3327     -0.00000
      7       5.2629     -0.00000
      8       7.0389     -0.00000
      9       7.2820      0.00000
     10       7.8557      0.00000
     11       8.1227      0.00000
     12       9.2723      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5896      1.00000
      2      -6.5185      1.00000
      3      -3.2367      1.00000
      4       0.7790      1.00000
      5       2.4503     -0.00003
      6       4.3327     -0.00000
      7       5.2629     -0.00000
      8       7.0389     -0.00000
      9       7.2820      0.00000
     10       7.8557      0.00000
     11       8.1227      0.00000
     12       9.2723      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5900      1.00000
      2      -4.5120      1.00000
      3      -1.5207      1.00000
      4      -0.8010      1.00000
      5       1.1158      1.00000
      6       2.8709     -0.00000
      7       4.2387     -0.00000
      8       6.4575     -0.00000
      9       6.9700     -0.00000
     10       8.0651      0.00000
     11       8.6431      0.00000
     12       9.3552      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5900      1.00000
      2      -4.5120      1.00000
      3      -1.5207      1.00000
      4      -0.8010      1.00000
      5       1.1158      1.00000
      6       2.8709     -0.00000
      7       4.2387     -0.00000
      8       6.4575     -0.00000
      9       6.9700     -0.00000
     10       8.0651      0.00000
     11       8.6431      0.00000
     12       9.3552      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5900      1.00000
      2      -4.5120      1.00000
      3      -1.5207      1.00000
      4      -0.8010      1.00000
      5       1.1158      1.00000
      6       2.8709     -0.00000
      7       4.2387     -0.00000
      8       6.4575     -0.00000
      9       6.9700     -0.00000
     10       8.0651      0.00000
     11       8.6431      0.00000
     12       9.3552      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5900      1.00000
      2      -4.5120      1.00000
      3      -1.5207      1.00000
      4      -0.8010      1.00000
      5       1.1158      1.00000
      6       2.8709     -0.00000
      7       4.2387     -0.00000
      8       6.4575     -0.00000
      9       6.9700     -0.00000
     10       8.0651      0.00000
     11       8.6431      0.00000
     12       9.3552      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5900      1.00000
      2      -4.5120      1.00000
      3      -1.5207      1.00000
      4      -0.8010      1.00000
      5       1.1158      1.00000
      6       2.8709     -0.00000
      7       4.2387     -0.00000
      8       6.4575     -0.00000
      9       6.9700     -0.00000
     10       8.0651      0.00000
     11       8.6431      0.00000
     12       9.3552      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5900      1.00000
      2      -4.5120      1.00000
      3      -1.5207      1.00000
      4      -0.8010      1.00000
      5       1.1158      1.00000
      6       2.8709     -0.00000
      7       4.2387     -0.00000
      8       6.4575     -0.00000
      9       6.9700     -0.00000
     10       8.0651      0.00000
     11       8.6431      0.00000
     12       9.3552      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0988      1.00000
      2      -4.0829      1.00000
      3      -2.3346      1.00000
      4      -1.6468      1.00000
      5       1.2137      1.00009
      6       1.5899      1.03342
      7       5.1095     -0.00000
      8       5.1882     -0.00000
      9       6.5209     -0.00000
     10       8.2687      0.00000
     11       9.0355      0.00000
     12       9.4053      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0988      1.00000
      2      -4.0829      1.00000
      3      -2.3346      1.00000
      4      -1.6468      1.00000
      5       1.2137      1.00009
      6       1.5899      1.03342
      7       5.1095     -0.00000
      8       5.1882     -0.00000
      9       6.5209     -0.00000
     10       8.2687      0.00000
     11       9.0355      0.00000
     12       9.4054      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0988      1.00000
      2      -4.0829      1.00000
      3      -2.3346      1.00000
      4      -1.6468      1.00000
      5       1.2137      1.00009
      6       1.5899      1.03342
      7       5.1095     -0.00000
      8       5.1882     -0.00000
      9       6.5209     -0.00000
     10       8.2687      0.00000
     11       9.0355      0.00000
     12       9.4053      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8390      1.00000
      2      -6.7687      1.00000
      3      -3.4851      1.00000
      4       0.5893      1.00000
      5       4.3010     -0.00000
      6       4.6448     -0.00000
      7       5.4193     -0.00000
      8       6.2765     -0.00000
      9       7.0570     -0.00000
     10       7.4259      0.00000
     11       7.7365      0.00000
     12       9.6725      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.8390      1.00000
      2      -6.7687      1.00000
      3      -3.4851      1.00000
      4       0.5893      1.00000
      5       4.3010     -0.00000
      6       4.6448     -0.00000
      7       5.4193     -0.00000
      8       6.2765     -0.00000
      9       7.0570     -0.00000
     10       7.4259      0.00000
     11       7.7365      0.00000
     12       9.6725      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8390      1.00000
      2      -6.7687      1.00000
      3      -3.4851      1.00000
      4       0.5893      1.00000
      5       4.3010     -0.00000
      6       4.6448     -0.00000
      7       5.4193     -0.00000
      8       6.2765     -0.00000
      9       7.0570     -0.00000
     10       7.4259      0.00000
     11       7.7365      0.00000
     12       9.6725      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0904      1.00000
      2      -5.0078      1.00000
      3      -1.7570      1.00000
      4       1.0539      1.00000
      5       2.3794     -0.00024
      6       3.2330     -0.00000
      7       3.8048     -0.00000
      8       5.5886     -0.00000
      9       6.4843     -0.00000
     10       6.7233     -0.00000
     11       8.5360      0.00000
     12       9.0488      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0904      1.00000
      2      -5.0078      1.00000
      3      -1.7570      1.00000
      4       1.0539      1.00000
      5       2.3794     -0.00024
      6       3.2330     -0.00000
      7       3.8048     -0.00000
      8       5.5886     -0.00000
      9       6.4843     -0.00000
     10       6.7233     -0.00000
     11       8.5360      0.00000
     12       9.0488      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0904      1.00000
      2      -5.0078      1.00000
      3      -1.7570      1.00000
      4       1.0539      1.00000
      5       2.3794     -0.00024
      6       3.2330     -0.00000
      7       3.8048     -0.00000
      8       5.5886     -0.00000
      9       6.4843     -0.00000
     10       6.7233     -0.00000
     11       8.5360      0.00000
     12       9.0488      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0904      1.00000
      2      -5.0078      1.00000
      3      -1.7570      1.00000
      4       1.0539      1.00000
      5       2.3794     -0.00024
      6       3.2330     -0.00000
      7       3.8048     -0.00000
      8       5.5886     -0.00000
      9       6.4843     -0.00000
     10       6.7233     -0.00000
     11       8.5360      0.00000
     12       9.0488      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0904      1.00000
      2      -5.0078      1.00000
      3      -1.7570      1.00000
      4       1.0539      1.00000
      5       2.3794     -0.00024
      6       3.2330     -0.00000
      7       3.8048     -0.00000
      8       5.5886     -0.00000
      9       6.4843     -0.00000
     10       6.7233     -0.00000
     11       8.5360      0.00000
     12       9.0488      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0904      1.00000
      2      -5.0078      1.00000
      3      -1.7570      1.00000
      4       1.0539      1.00000
      5       2.3794     -0.00024
      6       3.2330     -0.00000
      7       3.8048     -0.00000
      8       5.5886     -0.00000
      9       6.4843     -0.00000
     10       6.7233     -0.00000
     11       8.5360      0.00000
     12       9.0488      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8372      1.00000
      2      -2.7774      1.00000
      3      -2.1153      1.00000
      4      -0.1283      1.00000
      5       0.8066      1.00000
      6       2.8232     -0.00000
      7       3.7478     -0.00000
      8       4.5888     -0.00000
      9       5.4763     -0.00000
     10       6.9170     -0.00000
     11       8.3129      0.00000
     12       8.5813      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8372      1.00000
      2      -2.7774      1.00000
      3      -2.1153      1.00000
      4      -0.1283      1.00000
      5       0.8066      1.00000
      6       2.8232     -0.00000
      7       3.7478     -0.00000
      8       4.5888     -0.00000
      9       5.4763     -0.00000
     10       6.9169     -0.00000
     11       8.3129      0.00000
     12       8.5813      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8372      1.00000
      2      -2.7774      1.00000
      3      -2.1153      1.00000
      4      -0.1283      1.00000
      5       0.8066      1.00000
      6       2.8232     -0.00000
      7       3.7478     -0.00000
      8       4.5888     -0.00000
      9       5.4763     -0.00000
     10       6.9170     -0.00000
     11       8.3129      0.00000
     12       8.5813      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8372      1.00000
      2      -2.7774      1.00000
      3      -2.1153      1.00000
      4      -0.1283      1.00000
      5       0.8066      1.00000
      6       2.8232     -0.00000
      7       3.7478     -0.00000
      8       4.5888     -0.00000
      9       5.4763     -0.00000
     10       6.9170     -0.00000
     11       8.3129      0.00000
     12       8.5813      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8372      1.00000
      2      -2.7774      1.00000
      3      -2.1153      1.00000
      4      -0.1283      1.00000
      5       0.8066      1.00000
      6       2.8232     -0.00000
      7       3.7478     -0.00000
      8       4.5888     -0.00000
      9       5.4763     -0.00000
     10       6.9170     -0.00000
     11       8.3129      0.00000
     12       8.5813      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8372      1.00000
      2      -2.7774      1.00000
      3      -2.1153      1.00000
      4      -0.1283      1.00000
      5       0.8066      1.00000
      6       2.8232     -0.00000
      7       3.7478     -0.00000
      8       4.5888     -0.00000
      9       5.4763     -0.00000
     10       6.9169     -0.00000
     11       8.3129      0.00000
     12       8.5813      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0866      1.00000
      2      -3.0053      1.00000
      3      -0.1906      1.00000
      4       0.2872      1.00000
      5       0.8843      1.00000
      6       2.1301     -0.02401
      7       3.0260     -0.00000
      8       4.3381     -0.00000
      9       5.6282     -0.00000
     10       5.9367     -0.00000
     11       7.9951      0.00000
     12       9.0832      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0866      1.00000
      2      -3.0053      1.00000
      3      -0.1906      1.00000
      4       0.2872      1.00000
      5       0.8843      1.00000
      6       2.1301     -0.02401
      7       3.0260     -0.00000
      8       4.3381     -0.00000
      9       5.6282     -0.00000
     10       5.9367     -0.00000
     11       7.9951      0.00000
     12       9.0832      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0866      1.00000
      2      -3.0053      1.00000
      3      -0.1906      1.00000
      4       0.2872      1.00000
      5       0.8843      1.00000
      6       2.1301     -0.02401
      7       3.0260     -0.00000
      8       4.3381     -0.00000
      9       5.6282     -0.00000
     10       5.9367     -0.00000
     11       7.9951      0.00000
     12       9.0832      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.6165      1.00000
      2      -2.5752      1.00000
      3      -0.8914      1.00000
      4      -0.1773      1.00000
      5       0.0914      1.00000
      6       1.8774      0.24821
      7       3.2340     -0.00000
      8       3.2424     -0.00000
      9       5.5106     -0.00000
     10       6.5577     -0.00000
     11       6.5979     -0.00000
     12       8.7177      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6165      1.00000
      2      -2.5752      1.00000
      3      -0.8914      1.00000
      4      -0.1773      1.00000
      5       0.0914      1.00000
      6       1.8774      0.24821
      7       3.2340     -0.00000
      8       3.2424     -0.00000
      9       5.5106     -0.00000
     10       6.5577     -0.00000
     11       6.5979     -0.00000
     12       8.7177      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6165      1.00000
      2      -2.5752      1.00000
      3      -0.8914      1.00000
      4      -0.1773      1.00000
      5       0.0914      1.00000
      6       1.8774      0.24821
      7       3.2340     -0.00000
      8       3.2424     -0.00000
      9       5.5106     -0.00000
     10       6.5577     -0.00000
     11       6.5979     -0.00000
     12       8.7177      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  13.852  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.852  23.643  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   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   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.798   0.000   0.000
 -0.006  -0.010   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  15.798
 pseudopotential strength for first ion, spin component:           2
  8.113  13.852  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.852  23.643  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   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   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.798   0.000   0.000
 -0.006  -0.010   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  15.798
 total augmentation occupancy for first ion, spin component:           1
117.363 -62.678   0.000  -0.222   0.000  -0.000  -0.001   0.000
-62.678  33.473  -0.000   0.109  -0.000   0.000   0.002  -0.000
  0.000  -0.000   2.070   0.000  -0.000  -0.321   0.000   0.000
 -0.222   0.109   0.000   1.729   0.000  -0.000  -0.265  -0.000
  0.000  -0.000  -0.000   0.000   2.070   0.000  -0.000  -0.321
 -0.000   0.000  -0.321  -0.000   0.000   0.050  -0.000  -0.000
 -0.001   0.002   0.000  -0.265  -0.000  -0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.321  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0006: real time      0.0006
    FORHF :  cpu time     58.8531: real time     59.0713
    FORNL :  cpu time      0.0321: real time      0.0322
    FORCOR:  cpu time      1.0919: real time      1.0943
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.192E-06 0.169E-06 0.120E+03   -.923E-13 -.540E-13 -.119E+03   -.643E-07 -.766E-07 -.105E+01
   -.309E-06 -.520E-07 -.365E+00   0.136E-12 0.765E-13 0.316E+00   0.260E-06 0.214E-07 0.115E+00
   -.349E-06 0.346E-07 -.120E+03   -.408E-13 -.230E-13 0.119E+03   0.468E-06 0.181E-07 0.912E+00
 -----------------------------------------------------------------------------------------------
   -.658E-06 0.619E-07 0.282E-01   0.258E-14 -.536E-15 0.000E+00   0.663E-06 -.372E-07 -.261E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000000     -0.101311
      2.85746      1.64976      2.33310         0.000001      0.000000      0.062649
      0.00000      0.00000      4.68959         0.000000      0.000000      0.038662
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.001232


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.14919355 eV

  energy  without entropy=       -8.14783106  energy(sigma->0) =       -8.14873939
 
 d Force = 0.1183014E-02[ 0.677E-03, 0.169E-02]  d Energy = 0.1234256E-02-0.512E-04
 d Force = 0.2087552E+01[ 0.208E+01, 0.209E+01]  d Ewald  = 0.2087554E+01-0.242E-05


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


    POTLOK:  cpu time      1.0948: real time      1.0972


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




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


    WAVPRE:  cpu time      0.0027: real time      0.0507
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0275: real time      0.0276
    POTLOK:  cpu time      1.0957: real time      1.0981
    EDDIAG:  cpu time    102.9517: real time    103.3351
    CHARGE:  cpu time      0.0692: real time      0.0695
 writing wavefunctions
     LOOP+:  cpu time   1523.2653: real time   1529.3147


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


    POTLOK:  cpu time      0.3263: real time      0.3273
    SETDIJ:  cpu time      0.7716: real time      0.7731
    TRIAL :  cpu time    103.6009: real time    103.9902
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0703: real time      0.0706
    --------------------------------------------
      LOOP:  cpu time    104.7735: real time    105.1664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2622695E-01  (-0.1568226E-01)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0037620 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.13731062
  -Hartree energ DENC   =      -322.53154529
  -exchange      EXHF   =        19.63299215
  -V(xc)+E(xc)   XCENC  =       -50.26578009
  PAW double counting   =     62553.61643804   -62493.04193365
  entropy T*S    EENTRO =        -0.00134980
  eigenvalues    EBANDS =       -30.89494207
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.12295957 eV

  energy without entropy =       -8.12160977  energy(sigma->0) =       -8.12250963
  exchange ACFDT corr.  =        -0.00122528  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3277: real time      0.3288
    SETDIJ:  cpu time      0.7729: real time      0.7743
    TRIAL :  cpu time    103.9150: real time    104.3167
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0700: real time      0.0702
    --------------------------------------------
      LOOP:  cpu time    105.0877: real time    105.4922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1167706E-01  (-0.9634066E-02)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0037401 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.13731062
  -Hartree energ DENC   =      -321.87616866
  -exchange      EXHF   =        19.62643822
  -V(xc)+E(xc)   XCENC  =       -50.26805061
  PAW double counting   =     62503.06897666   -62442.49434096
  entropy T*S    EENTRO =        -0.00128596
  eigenvalues    EBANDS =       -31.55334832
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13463663 eV

  energy without entropy =       -8.13335067  energy(sigma->0) =       -8.13420798
  exchange ACFDT corr.  =        -0.00120177  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3282: real time      0.3293
    SETDIJ:  cpu time      0.7726: real time      0.7740
    TRIAL :  cpu time    103.9537: real time    104.3550
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0703: real time      0.0706
    --------------------------------------------
      LOOP:  cpu time    105.1268: real time    105.5309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6621760E-02  (-0.5090393E-02)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0037142 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.13731062
  -Hartree energ DENC   =      -321.20452440
  -exchange      EXHF   =        19.61936066
  -V(xc)+E(xc)   XCENC  =       -50.27050191
  PAW double counting   =     62467.67033577   -62407.09563229
  entropy T*S    EENTRO =        -0.00123293
  eigenvalues    EBANDS =       -32.22221710
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14125839 eV

  energy without entropy =       -8.14002546  energy(sigma->0) =       -8.14084742
  exchange ACFDT corr.  =        -0.00117011  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3280: real time      0.3290
    SETDIJ:  cpu time      0.7692: real time      0.7705
    TRIAL :  cpu time    103.7910: real time    104.1867
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0702: real time      0.0705
    --------------------------------------------
      LOOP:  cpu time    104.9603: real time    105.3587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3506258E-02  (-0.2460080E-02)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0036900 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.13731062
  -Hartree energ DENC   =      -320.86607863
  -exchange      EXHF   =        19.61512876
  -V(xc)+E(xc)   XCENC  =       -50.27202086
  PAW double counting   =     62477.17326430   -62416.59862610
  entropy T*S    EENTRO =        -0.00120291
  eigenvalues    EBANDS =       -32.55840603
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14476465 eV

  energy without entropy =       -8.14356174  energy(sigma->0) =       -8.14436368
  exchange ACFDT corr.  =        -0.00114409  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3278: real time      0.3289
    SETDIJ:  cpu time      0.7679: real time      0.7692
    TRIAL :  cpu time    103.5346: real time    103.9315
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0709: real time      0.0712
    --------------------------------------------
      LOOP:  cpu time    104.7031: real time    105.1029

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1628383E-02  (-0.1369548E-02)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0036683 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.13731062
  -Hartree energ DENC   =      -320.86640860
  -exchange      EXHF   =        19.61403858
  -V(xc)+E(xc)   XCENC  =       -50.27250395
  PAW double counting   =     62526.42788603   -62465.85346465
  entropy T*S    EENTRO =        -0.00119421
  eigenvalues    EBANDS =       -32.55794436
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14639303 eV

  energy without entropy =       -8.14519882  energy(sigma->0) =       -8.14599496
  exchange ACFDT corr.  =        -0.00113003  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3262: real time      0.3273
    SETDIJ:  cpu time      0.7714: real time      0.7728
    TRIAL :  cpu time    103.6497: real time    104.0476
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0707: real time      0.0710
    --------------------------------------------
      LOOP:  cpu time    104.8200: real time    105.2207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1009968E-02  (-0.7952812E-03)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0036471 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.13731062
  -Hartree energ DENC   =      -321.02620799
  -exchange      EXHF   =        19.61479896
  -V(xc)+E(xc)   XCENC  =       -50.27233639
  PAW double counting   =     62597.99315912   -62537.41894680
  entropy T*S    EENTRO =        -0.00119503
  eigenvalues    EBANDS =       -32.39988252
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14740300 eV

  energy without entropy =       -8.14620798  energy(sigma->0) =       -8.14700466
  exchange ACFDT corr.  =        -0.00112678  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3270: real time      0.3281
    SETDIJ:  cpu time      0.7694: real time      0.7707
    TRIAL :  cpu time    103.4626: real time    103.8575
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0704: real time      0.0707
    --------------------------------------------
      LOOP:  cpu time    104.6315: real time    105.0291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5321478E-03  (-0.3191121E-03)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0036255 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.13731062
  -Hartree energ DENC   =      -321.17660192
  -exchange      EXHF   =        19.61602923
  -V(xc)+E(xc)   XCENC  =       -50.27195235
  PAW double counting   =     62676.35551091   -62615.78144312
  entropy T*S    EENTRO =        -0.00119455
  eigenvalues    EBANDS =       -32.25148971
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14793515 eV

  energy without entropy =       -8.14674060  energy(sigma->0) =       -8.14753697
  exchange ACFDT corr.  =        -0.00112809  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3278: real time      0.3289
    SETDIJ:  cpu time      0.7694: real time      0.7708
    TRIAL :  cpu time    103.5337: real time    103.9328
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0703: real time      0.0705
    --------------------------------------------
      LOOP:  cpu time    104.7033: real time    105.1051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2315999E-03  (-0.2303340E-03)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0036038 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.13731062
  -Hartree energ DENC   =      -321.24695077
  -exchange      EXHF   =        19.61691098
  -V(xc)+E(xc)   XCENC  =       -50.27165426
  PAW double counting   =     62750.96432238   -62690.39033450
  entropy T*S    EENTRO =        -0.00118941
  eigenvalues    EBANDS =       -32.18247286
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14816675 eV

  energy without entropy =       -8.14697734  energy(sigma->0) =       -8.14777028
  exchange ACFDT corr.  =        -0.00112841  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3282: real time      0.3293
    SETDIJ:  cpu time      0.7716: real time      0.7729
    TRIAL :  cpu time    103.6639: real time    104.0627
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0704: real time      0.0707
    --------------------------------------------
      LOOP:  cpu time    104.8361: real time    105.2376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1821391E-03  (-0.1373709E-03)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0035826 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.13731062
  -Hartree energ DENC   =      -321.24596964
  -exchange      EXHF   =        19.61722280
  -V(xc)+E(xc)   XCENC  =       -50.27154458
  PAW double counting   =     62816.63842765   -62756.06446982
  entropy T*S    EENTRO =        -0.00118141
  eigenvalues    EBANDS =       -32.18403272
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14834889 eV

  energy without entropy =       -8.14716748  energy(sigma->0) =       -8.14795508
  exchange ACFDT corr.  =        -0.00112620  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3279: real time      0.3291
    SETDIJ:  cpu time      0.7723: real time      0.7737
    TRIAL :  cpu time    103.6824: real time    104.0829
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0701: real time      0.0704
    --------------------------------------------
      LOOP:  cpu time    104.8549: real time    105.2582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1030554E-03  (-0.7297758E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0035625 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.13731062
  -Hartree energ DENC   =      -321.21372011
  -exchange      EXHF   =        19.61713348
  -V(xc)+E(xc)   XCENC  =       -50.27157436
  PAW double counting   =     62872.70809739   -62812.13412224
  entropy T*S    EENTRO =        -0.00117301
  eigenvalues    EBANDS =       -32.21629154
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14845194 eV

  energy without entropy =       -8.14727894  energy(sigma->0) =       -8.14806094
  exchange ACFDT corr.  =        -0.00112253  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3288: real time      0.3299
    SETDIJ:  cpu time      0.7712: real time      0.7726
    TRIAL :  cpu time    102.7390: real time    103.1334
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0723: real time      0.0726
    --------------------------------------------
      LOOP:  cpu time    103.9134: real time    104.3106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5748732E-04  (-0.4231601E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0035435 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.13731062
  -Hartree energ DENC   =      -321.18441432
  -exchange      EXHF   =        19.61691276
  -V(xc)+E(xc)   XCENC  =       -50.27165400
  PAW double counting   =     62921.16271906   -62860.58872173
  entropy T*S    EENTRO =        -0.00116511
  eigenvalues    EBANDS =       -32.24538503
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14850943 eV

  energy without entropy =       -8.14734433  energy(sigma->0) =       -8.14812106
  exchange ACFDT corr.  =        -0.00111874  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3299: real time      0.3310
    SETDIJ:  cpu time      0.7688: real time      0.7702
    TRIAL :  cpu time    103.5471: real time    103.9454
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0697: real time      0.0699
    --------------------------------------------
      LOOP:  cpu time    104.7175: real time    105.1186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3169498E-04  (-0.2032949E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0035258 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.13731062
  -Hartree energ DENC   =      -321.17200363
  -exchange      EXHF   =        19.61673411
  -V(xc)+E(xc)   XCENC  =       -50.27172392
  PAW double counting   =     62964.27827494   -62903.70423545
  entropy T*S    EENTRO =        -0.00115780
  eigenvalues    EBANDS =       -32.25762891
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14854113 eV

  energy without entropy =       -8.14738333  energy(sigma->0) =       -8.14815519
  exchange ACFDT corr.  =        -0.00111525  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3275: real time      0.3285
    SETDIJ:  cpu time      0.7679: real time      0.7692
    TRIAL :  cpu time    103.6612: real time    104.0581
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0699: real time      0.0702
    --------------------------------------------
      LOOP:  cpu time    104.8285: real time    105.2282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1549773E-04  (-0.1161011E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0035100 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.13731062
  -Hartree energ DENC   =      -321.17364141
  -exchange      EXHF   =        19.61664621
  -V(xc)+E(xc)   XCENC  =       -50.27176457
  PAW double counting   =     63003.61238155   -62943.03834943
  entropy T*S    EENTRO =        -0.00115130
  eigenvalues    EBANDS =       -32.25587801
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14855662 eV

  energy without entropy =       -8.14740532  energy(sigma->0) =       -8.14817286
  exchange ACFDT corr.  =        -0.00111206  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3280: real time      0.3291
    SETDIJ:  cpu time      0.7714: real time      0.7728
    TRIAL :  cpu time    103.7164: real time    104.1165
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    103.4336: real time    103.8279
    CHARGE:  cpu time      0.0692: real time      0.0695
    --------------------------------------------
      LOOP:  cpu time    208.3209: real time    209.1179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8805883E-05  (-0.5586497E-05)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034967 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.13731062
  -Hartree energ DENC   =      -321.18018901
  -exchange      EXHF   =        19.61663154
  -V(xc)+E(xc)   XCENC  =       -50.27178197
  PAW double counting   =     63038.88749721   -62978.31349986
  entropy T*S    EENTRO =        -0.00114587
  eigenvalues    EBANDS =       -32.24927351
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14856543 eV

  energy without entropy =       -8.14741956  energy(sigma->0) =       -8.14818347
  exchange ACFDT corr.  =        -0.00110923  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9195


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2332       2 -71.1006       3 -71.2637
 
 
 
 E-fermi :   1.8289     XC(G=0):  -4.4068     alpha+bet : -7.1006

 Fermi energy:         1.8288752223

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7523      1.00000
      2      -9.7378      1.00000
      3      -6.5400      1.00000
      4      -2.3586      1.00000
      5       2.3401     -0.00090
      6       4.8643     -0.00000
      7       5.2089     -0.00000
      8       9.0943      0.00000
      9       9.4123      0.00000
     10      15.0256      0.00000
     11      15.0293      0.00000
     12      15.1630      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5041      1.00000
      2      -9.4882      1.00000
      3      -6.2878      1.00000
      4      -2.1120      1.00000
      5       2.5519     -0.00000
      6       5.0680     -0.00000
      7       5.4111     -0.00000
      8       9.2629      0.00000
      9       9.5988      0.00000
     10      11.8491      0.00000
     11      13.2266      0.00000
     12      13.2927      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5041      1.00000
      2      -9.4882      1.00000
      3      -6.2878      1.00000
      4      -2.1120      1.00000
      5       2.5519     -0.00000
      6       5.0680     -0.00000
      7       5.4111     -0.00000
      8       9.2629      0.00000
      9       9.5988      0.00000
     10      11.8491      0.00000
     11      13.2266      0.00000
     12      13.2927      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5041      1.00000
      2      -9.4882      1.00000
      3      -6.2878      1.00000
      4      -2.1120      1.00000
      5       2.5519     -0.00000
      6       5.0680     -0.00000
      7       5.4111     -0.00000
      8       9.2629      0.00000
      9       9.5988      0.00000
     10      11.8491      0.00000
     11      13.2266      0.00000
     12      13.2927      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7590      1.00000
      2      -8.7383      1.00000
      3      -5.5298      1.00000
      4      -1.3690      1.00000
      5       3.1781     -0.00000
      6       5.6565     -0.00000
      7       6.0064     -0.00000
      8       7.9646      0.00000
      9       9.5388      0.00000
     10       9.9077      0.00000
     11      10.3257      0.00000
     12      11.6992      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7590      1.00000
      2      -8.7383      1.00000
      3      -5.5298      1.00000
      4      -1.3690      1.00000
      5       3.1781     -0.00000
      6       5.6565     -0.00000
      7       6.0064     -0.00000
      8       7.9646      0.00000
      9       9.5388      0.00000
     10       9.9077      0.00000
     11      10.3257      0.00000
     12      11.6992      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7590      1.00000
      2      -8.7383      1.00000
      3      -5.5298      1.00000
      4      -1.3690      1.00000
      5       3.1781     -0.00000
      6       5.6565     -0.00000
      7       6.0064     -0.00000
      8       7.9646      0.00000
      9       9.5388      0.00000
     10       9.9077      0.00000
     11      10.3257      0.00000
     12      11.6992      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5154      1.00000
      2      -7.4855      1.00000
      3      -4.2650      1.00000
      4      -0.1402      1.00000
      5       3.7841     -0.00000
      6       4.5844     -0.00000
      7       6.0360     -0.00000
      8       6.7670     -0.00000
      9       7.0698     -0.00000
     10       8.7657      0.00000
     11      10.5372      0.00000
     12      10.7898      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5154      1.00000
      2      -7.4855      1.00000
      3      -4.2650      1.00000
      4      -0.1402      1.00000
      5       3.7841     -0.00000
      6       4.5844     -0.00000
      7       6.0360     -0.00000
      8       6.7670     -0.00000
      9       7.0698     -0.00000
     10       8.7657      0.00000
     11      10.5372      0.00000
     12      10.7898      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5154      1.00000
      2      -7.4855      1.00000
      3      -4.2650      1.00000
      4      -0.1402      1.00000
      5       3.7841     -0.00000
      6       4.5844     -0.00000
      7       6.0360     -0.00000
      8       6.7670     -0.00000
      9       7.0698     -0.00000
     10       8.7657      0.00000
     11      10.5372      0.00000
     12      10.7898      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.7693      1.00000
      2      -5.7277      1.00000
      3      -2.5208      1.00000
      4       0.4001      1.00000
      5       1.7346      0.84890
      6       2.6051     -0.00000
      7       5.5666     -0.00000
      8       5.8020     -0.00000
      9       8.1807      0.00000
     10       8.4392      0.00000
     11       9.1533      0.00000
     12       9.7543      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7693      1.00000
      2      -5.7277      1.00000
      3      -2.5208      1.00000
      4       0.4001      1.00000
      5       1.7346      0.84890
      6       2.6051     -0.00000
      7       5.5666     -0.00000
      8       5.8020     -0.00000
      9       8.1807      0.00000
     10       8.4392      0.00000
     11       9.1533      0.00000
     12       9.7543      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7693      1.00000
      2      -5.7277      1.00000
      3      -2.5208      1.00000
      4       0.4001      1.00000
      5       1.7346      0.84889
      6       2.6051     -0.00000
      7       5.5666     -0.00000
      8       5.8020     -0.00000
      9       8.1807      0.00000
     10       8.4392      0.00000
     11       9.1533      0.00000
     12       9.7543      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5168      1.00000
      2      -3.4929      1.00000
      3      -2.7835      1.00000
      4      -0.8379      1.00000
      5       0.0950      1.00000
      6       2.5631     -0.00000
      7       3.8522     -0.00000
      8       6.2213     -0.00000
      9       7.7508      0.00000
     10       9.3603      0.00000
     11       9.6113      0.00000
     12      10.9921      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5168      1.00000
      2      -3.4929      1.00000
      3      -2.7835      1.00000
      4      -0.8379      1.00000
      5       0.0950      1.00000
      6       2.5631     -0.00000
      7       3.8522     -0.00000
      8       6.2213     -0.00000
      9       7.7508      0.00000
     10       9.3603      0.00000
     11       9.6113      0.00000
     12      10.9921      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5168      1.00000
      2      -3.4929      1.00000
      3      -2.7835      1.00000
      4      -0.8379      1.00000
      5       0.0950      1.00000
      6       2.5631     -0.00000
      7       3.8522     -0.00000
      8       6.2213     -0.00000
      9       7.7508      0.00000
     10       9.3603      0.00000
     11       9.6113      0.00000
     12      10.9921      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0074      1.00000
      2      -8.9884      1.00000
      3      -5.7826      1.00000
      4      -1.6168      1.00000
      5       2.9721     -0.00000
      6       5.4690     -0.00000
      7       5.8122     -0.00000
      8       9.3895      0.00000
      9       9.7878      0.00000
     10      10.2730      0.00000
     11      10.2956      0.00000
     12      11.4075      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0074      1.00000
      2      -8.9884      1.00000
      3      -5.7826      1.00000
      4      -1.6168      1.00000
      5       2.9721     -0.00000
      6       5.4690     -0.00000
      7       5.8122     -0.00000
      8       9.3895      0.00000
      9       9.7878      0.00000
     10      10.2730      0.00000
     11      10.2956      0.00000
     12      11.4075      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0074      1.00000
      2      -8.9884      1.00000
      3      -5.7826      1.00000
      4      -1.6168      1.00000
      5       2.9721     -0.00000
      6       5.4690     -0.00000
      7       5.8122     -0.00000
      8       9.3895      0.00000
      9       9.7878      0.00000
     10      10.2730      0.00000
     11      10.2956      0.00000
     12      11.4075      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0131      1.00000
      2      -7.9867      1.00000
      3      -4.7702      1.00000
      4      -0.6255      1.00000
      5       3.7733     -0.00000
      6       5.9115     -0.00000
      7       6.4601     -0.00000
      8       6.7865     -0.00000
      9       7.9350      0.00000
     10       8.5422      0.00000
     11      10.1436      0.00000
     12      10.2177      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0131      1.00000
      2      -7.9867      1.00000
      3      -4.7702      1.00000
      4      -0.6255      1.00000
      5       3.7733     -0.00000
      6       5.9115     -0.00000
      7       6.4601     -0.00000
      8       6.7865     -0.00000
      9       7.9350      0.00000
     10       8.5422      0.00000
     11      10.1436      0.00000
     12      10.2177      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0131      1.00000
      2      -7.9867      1.00000
      3      -4.7702      1.00000
      4      -0.6255      1.00000
      5       3.7733     -0.00000
      6       5.9115     -0.00000
      7       6.4601     -0.00000
      8       6.7865     -0.00000
      9       7.9350      0.00000
     10       8.5422      0.00000
     11      10.1436      0.00000
     12      10.2177      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0131      1.00000
      2      -7.9867      1.00000
      3      -4.7702      1.00000
      4      -0.6255      1.00000
      5       3.7733     -0.00000
      6       5.9115     -0.00000
      7       6.4601     -0.00000
      8       6.7865     -0.00000
      9       7.9350      0.00000
     10       8.5422      0.00000
     11      10.1436      0.00000
     12      10.2177      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0131      1.00000
      2      -7.9867      1.00000
      3      -4.7702      1.00000
      4      -0.6255      1.00000
      5       3.7733     -0.00000
      6       5.9115     -0.00000
      7       6.4601     -0.00000
      8       6.7865     -0.00000
      9       7.9350      0.00000
     10       8.5422      0.00000
     11      10.1436      0.00000
     12      10.2177      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0131      1.00000
      2      -7.9867      1.00000
      3      -4.7702      1.00000
      4      -0.6255      1.00000
      5       3.7733     -0.00000
      6       5.9115     -0.00000
      7       6.4601     -0.00000
      8       6.7865     -0.00000
      9       7.9350      0.00000
     10       8.5422      0.00000
     11      10.1436      0.00000
     12      10.2177      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5183      1.00000
      2      -6.4801      1.00000
      3      -3.2571      1.00000
      4       0.7840      1.00000
      5       2.5125     -0.00001
      6       4.3666     -0.00000
      7       5.2285     -0.00000
      8       7.0601     -0.00000
      9       7.2765     -0.00000
     10       7.8357      0.00000
     11       8.1268      0.00000
     12       9.3003      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5183      1.00000
      2      -6.4801      1.00000
      3      -3.2571      1.00000
      4       0.7840      1.00000
      5       2.5125     -0.00001
      6       4.3666     -0.00000
      7       5.2285     -0.00000
      8       7.0601     -0.00000
      9       7.2765     -0.00000
     10       7.8357      0.00000
     11       8.1268      0.00000
     12       9.3003      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5183      1.00000
      2      -6.4801      1.00000
      3      -3.2571      1.00000
      4       0.7840      1.00000
      5       2.5125     -0.00001
      6       4.3666     -0.00000
      7       5.2285     -0.00000
      8       7.0601     -0.00000
      9       7.2765     -0.00000
     10       7.8357      0.00000
     11       8.1268      0.00000
     12       9.3003      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5183      1.00000
      2      -6.4801      1.00000
      3      -3.2571      1.00000
      4       0.7840      1.00000
      5       2.5125     -0.00001
      6       4.3666     -0.00000
      7       5.2285     -0.00000
      8       7.0601     -0.00000
      9       7.2765     -0.00000
     10       7.8357      0.00000
     11       8.1268      0.00000
     12       9.3003      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5183      1.00000
      2      -6.4801      1.00000
      3      -3.2571      1.00000
      4       0.7840      1.00000
      5       2.5125     -0.00001
      6       4.3666     -0.00000
      7       5.2285     -0.00000
      8       7.0601     -0.00000
      9       7.2765     -0.00000
     10       7.8357      0.00000
     11       8.1268      0.00000
     12       9.3003      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5183      1.00000
      2      -6.4801      1.00000
      3      -3.2571      1.00000
      4       0.7840      1.00000
      5       2.5125     -0.00001
      6       4.3666     -0.00000
      7       5.2285     -0.00000
      8       7.0601     -0.00000
      9       7.2765     -0.00000
     10       7.8357      0.00000
     11       8.1268      0.00000
     12       9.3003      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5184      1.00000
      2      -4.4726      1.00000
      3      -1.5019      1.00000
      4      -0.7666      1.00000
      5       1.1501      1.00001
      6       2.8711     -0.00000
      7       4.2196     -0.00000
      8       6.4772     -0.00000
      9       6.9738     -0.00000
     10       8.0606      0.00000
     11       8.6713      0.00000
     12       9.3417      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5184      1.00000
      2      -4.4726      1.00000
      3      -1.5019      1.00000
      4      -0.7666      1.00000
      5       1.1501      1.00001
      6       2.8711     -0.00000
      7       4.2196     -0.00000
      8       6.4772     -0.00000
      9       6.9738     -0.00000
     10       8.0606      0.00000
     11       8.6713      0.00000
     12       9.3417      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5184      1.00000
      2      -4.4726      1.00000
      3      -1.5019      1.00000
      4      -0.7666      1.00000
      5       1.1501      1.00001
      6       2.8711     -0.00000
      7       4.2196     -0.00000
      8       6.4772     -0.00000
      9       6.9738     -0.00000
     10       8.0606      0.00000
     11       8.6713      0.00000
     12       9.3417      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5184      1.00000
      2      -4.4726      1.00000
      3      -1.5019      1.00000
      4      -0.7666      1.00000
      5       1.1501      1.00001
      6       2.8711     -0.00000
      7       4.2196     -0.00000
      8       6.4772     -0.00000
      9       6.9738     -0.00000
     10       8.0606      0.00000
     11       8.6713      0.00000
     12       9.3417      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5184      1.00000
      2      -4.4726      1.00000
      3      -1.5019      1.00000
      4      -0.7666      1.00000
      5       1.1501      1.00001
      6       2.8711     -0.00000
      7       4.2196     -0.00000
      8       6.4772     -0.00000
      9       6.9738     -0.00000
     10       8.0606      0.00000
     11       8.6713      0.00000
     12       9.3417      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5184      1.00000
      2      -4.4726      1.00000
      3      -1.5019      1.00000
      4      -0.7666      1.00000
      5       1.1501      1.00001
      6       2.8711     -0.00000
      7       4.2196     -0.00000
      8       6.4772     -0.00000
      9       6.9738     -0.00000
     10       8.0606      0.00000
     11       8.6713      0.00000
     12       9.3417      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0331      1.00000
      2      -4.0045      1.00000
      3      -2.2893      1.00000
      4      -1.6146      1.00000
      5       1.1951      1.00004
      6       1.5680      1.03478
      7       5.1160     -0.00000
      8       5.1812     -0.00000
      9       6.5789     -0.00000
     10       8.2904      0.00000
     11       8.9999      0.00000
     12       9.3737      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0331      1.00000
      2      -4.0045      1.00000
      3      -2.2893      1.00000
      4      -1.6146      1.00000
      5       1.1951      1.00004
      6       1.5680      1.03478
      7       5.1160     -0.00000
      8       5.1812     -0.00000
      9       6.5789     -0.00000
     10       8.2904      0.00000
     11       8.9999      0.00000
     12       9.3737      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0331      1.00000
      2      -4.0045      1.00000
      3      -2.2893      1.00000
      4      -1.6146      1.00000
      5       1.1951      1.00004
      6       1.5680      1.03478
      7       5.1160     -0.00000
      8       5.1812     -0.00000
      9       6.5789     -0.00000
     10       8.2904      0.00000
     11       8.9999      0.00000
     12       9.3737      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7677      1.00000
      2      -6.7305      1.00000
      3      -3.5058      1.00000
      4       0.5902      1.00000
      5       4.3265     -0.00000
      6       4.7124     -0.00000
      7       5.4203     -0.00000
      8       6.3188     -0.00000
      9       7.0803     -0.00000
     10       7.4086      0.00000
     11       7.7066      0.00000
     12       9.6453      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.7677      1.00000
      2      -6.7305      1.00000
      3      -3.5058      1.00000
      4       0.5902      1.00000
      5       4.3265     -0.00000
      6       4.7124     -0.00000
      7       5.4203     -0.00000
      8       6.3188     -0.00000
      9       7.0803     -0.00000
     10       7.4086      0.00000
     11       7.7066      0.00000
     12       9.6478      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7677      1.00000
      2      -6.7305      1.00000
      3      -3.5058      1.00000
      4       0.5902      1.00000
      5       4.3265     -0.00000
      6       4.7124     -0.00000
      7       5.4203     -0.00000
      8       6.3188     -0.00000
      9       7.0803     -0.00000
     10       7.4086      0.00000
     11       7.7066      0.00000
     12       9.6475      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0188      1.00000
      2      -4.9687      1.00000
      3      -1.7743      1.00000
      4       1.1176      1.00000
      5       2.3900     -0.00025
      6       3.2704     -0.00000
      7       3.8649     -0.00000
      8       5.6119     -0.00000
      9       6.4632     -0.00000
     10       6.6886     -0.00000
     11       8.5121      0.00000
     12       9.0245      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0188      1.00000
      2      -4.9687      1.00000
      3      -1.7743      1.00000
      4       1.1176      1.00000
      5       2.3900     -0.00025
      6       3.2704     -0.00000
      7       3.8649     -0.00000
      8       5.6119     -0.00000
      9       6.4632     -0.00000
     10       6.6886     -0.00000
     11       8.5121      0.00000
     12       9.0245      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0188      1.00000
      2      -4.9687      1.00000
      3      -1.7743      1.00000
      4       1.1176      1.00000
      5       2.3900     -0.00025
      6       3.2704     -0.00000
      7       3.8649     -0.00000
      8       5.6119     -0.00000
      9       6.4632     -0.00000
     10       6.6886     -0.00000
     11       8.5121      0.00000
     12       9.0245      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0188      1.00000
      2      -4.9687      1.00000
      3      -1.7743      1.00000
      4       1.1176      1.00000
      5       2.3900     -0.00025
      6       3.2704     -0.00000
      7       3.8649     -0.00000
      8       5.6119     -0.00000
      9       6.4632     -0.00000
     10       6.6886     -0.00000
     11       8.5121      0.00000
     12       9.0245      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0188      1.00000
      2      -4.9687      1.00000
      3      -1.7743      1.00000
      4       1.1176      1.00000
      5       2.3900     -0.00025
      6       3.2704     -0.00000
      7       3.8649     -0.00000
      8       5.6119     -0.00000
      9       6.4632     -0.00000
     10       6.6886     -0.00000
     11       8.5121      0.00000
     12       9.0245      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0188      1.00000
      2      -4.9687      1.00000
      3      -1.7743      1.00000
      4       1.1176      1.00000
      5       2.3900     -0.00025
      6       3.2704     -0.00000
      7       3.8649     -0.00000
      8       5.6119     -0.00000
      9       6.4632     -0.00000
     10       6.6886     -0.00000
     11       8.5121      0.00000
     12       9.0245      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7652      1.00000
      2      -2.7360      1.00000
      3      -2.0446      1.00000
      4      -0.1003      1.00000
      5       0.7995      1.00000
      6       2.8519     -0.00000
      7       3.7639     -0.00000
      8       4.5909     -0.00000
      9       5.5053     -0.00000
     10       6.9106     -0.00000
     11       8.2879      0.00000
     12       8.5426      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7652      1.00000
      2      -2.7360      1.00000
      3      -2.0446      1.00000
      4      -0.1003      1.00000
      5       0.7995      1.00000
      6       2.8519     -0.00000
      7       3.7639     -0.00000
      8       4.5909     -0.00000
      9       5.5053     -0.00000
     10       6.9106     -0.00000
     11       8.2879      0.00000
     12       8.5426      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7652      1.00000
      2      -2.7360      1.00000
      3      -2.0446      1.00000
      4      -0.1003      1.00000
      5       0.7995      1.00000
      6       2.8519     -0.00000
      7       3.7639     -0.00000
      8       4.5909     -0.00000
      9       5.5053     -0.00000
     10       6.9106     -0.00000
     11       8.2879      0.00000
     12       8.5426      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7652      1.00000
      2      -2.7360      1.00000
      3      -2.0446      1.00000
      4      -0.1003      1.00000
      5       0.7995      1.00000
      6       2.8519     -0.00000
      7       3.7639     -0.00000
      8       4.5909     -0.00000
      9       5.5053     -0.00000
     10       6.9106     -0.00000
     11       8.2879      0.00000
     12       8.5426      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7652      1.00000
      2      -2.7360      1.00000
      3      -2.0446      1.00000
      4      -0.1003      1.00000
      5       0.7995      1.00000
      6       2.8519     -0.00000
      7       3.7639     -0.00000
      8       4.5909     -0.00000
      9       5.5053     -0.00000
     10       6.9106     -0.00000
     11       8.2879      0.00000
     12       8.5426      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7652      1.00000
      2      -2.7360      1.00000
      3      -2.0446      1.00000
      4      -0.1003      1.00000
      5       0.7995      1.00000
      6       2.8519     -0.00000
      7       3.7639     -0.00000
      8       4.5909     -0.00000
      9       5.5053     -0.00000
     10       6.9106     -0.00000
     11       8.2879      0.00000
     12       8.5426      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0147      1.00000
      2      -2.9648      1.00000
      3      -0.1681      1.00000
      4       0.3607      1.00000
      5       0.9142      1.00000
      6       2.1733     -0.01732
      7       3.0515     -0.00000
      8       4.3372     -0.00000
      9       5.6063     -0.00000
     10       5.9126     -0.00000
     11       7.9548      0.00000
     12       9.0737      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0147      1.00000
      2      -2.9648      1.00000
      3      -0.1681      1.00000
      4       0.3607      1.00000
      5       0.9142      1.00000
      6       2.1733     -0.01732
      7       3.0515     -0.00000
      8       4.3372     -0.00000
      9       5.6063     -0.00000
     10       5.9126     -0.00000
     11       7.9548      0.00000
     12       9.0737      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0147      1.00000
      2      -2.9648      1.00000
      3      -0.1681      1.00000
      4       0.3607      1.00000
      5       0.9142      1.00000
      6       2.1733     -0.01732
      7       3.0515     -0.00000
      8       4.3372     -0.00000
      9       5.6063     -0.00000
     10       5.9126     -0.00000
     11       7.9548      0.00000
     12       9.0737      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.5467      1.00000
      2      -2.5009      1.00000
      3      -0.8439      1.00000
      4      -0.1380      1.00000
      5       0.1553      1.00000
      6       1.8996      0.21760
      7       3.2097     -0.00000
      8       3.2376     -0.00000
      9       5.4894     -0.00000
     10       6.5490     -0.00000
     11       6.5964     -0.00000
     12       8.7048      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5467      1.00000
      2      -2.5009      1.00000
      3      -0.8439      1.00000
      4      -0.1380      1.00000
      5       0.1553      1.00000
      6       1.8996      0.21760
      7       3.2097     -0.00000
      8       3.2376     -0.00000
      9       5.4894     -0.00000
     10       6.5490     -0.00000
     11       6.5964     -0.00000
     12       8.7048      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5467      1.00000
      2      -2.5009      1.00000
      3      -0.8439      1.00000
      4      -0.1380      1.00000
      5       0.1553      1.00000
      6       1.8996      0.21760
      7       3.2097     -0.00000
      8       3.2376     -0.00000
      9       5.4894     -0.00000
     10       6.5490     -0.00000
     11       6.5964     -0.00000
     12       8.7048      0.00000
 Fermi energy:         1.8288752223

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7523      1.00000
      2      -9.7378      1.00000
      3      -6.5400      1.00000
      4      -2.3586      1.00000
      5       2.3401     -0.00090
      6       4.8643     -0.00000
      7       5.2089     -0.00000
      8       9.0943      0.00000
      9       9.4123      0.00000
     10      15.0256      0.00000
     11      15.0321      0.00000
     12      15.1630      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5041      1.00000
      2      -9.4882      1.00000
      3      -6.2878      1.00000
      4      -2.1120      1.00000
      5       2.5519     -0.00000
      6       5.0680     -0.00000
      7       5.4111     -0.00000
      8       9.2629      0.00000
      9       9.5988      0.00000
     10      11.8491      0.00000
     11      13.2266      0.00000
     12      13.2927      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5041      1.00000
      2      -9.4882      1.00000
      3      -6.2878      1.00000
      4      -2.1120      1.00000
      5       2.5519     -0.00000
      6       5.0680     -0.00000
      7       5.4111     -0.00000
      8       9.2629      0.00000
      9       9.5988      0.00000
     10      11.8491      0.00000
     11      13.2266      0.00000
     12      13.2927      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5041      1.00000
      2      -9.4882      1.00000
      3      -6.2878      1.00000
      4      -2.1120      1.00000
      5       2.5519     -0.00000
      6       5.0680     -0.00000
      7       5.4111     -0.00000
      8       9.2629      0.00000
      9       9.5988      0.00000
     10      11.8491      0.00000
     11      13.2266      0.00000
     12      13.2927      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7590      1.00000
      2      -8.7383      1.00000
      3      -5.5298      1.00000
      4      -1.3690      1.00000
      5       3.1781     -0.00000
      6       5.6565     -0.00000
      7       6.0064     -0.00000
      8       7.9646      0.00000
      9       9.5388      0.00000
     10       9.9077      0.00000
     11      10.3257      0.00000
     12      11.6992      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7590      1.00000
      2      -8.7383      1.00000
      3      -5.5298      1.00000
      4      -1.3690      1.00000
      5       3.1781     -0.00000
      6       5.6565     -0.00000
      7       6.0064     -0.00000
      8       7.9646      0.00000
      9       9.5388      0.00000
     10       9.9077      0.00000
     11      10.3257      0.00000
     12      11.6992      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7590      1.00000
      2      -8.7383      1.00000
      3      -5.5298      1.00000
      4      -1.3690      1.00000
      5       3.1781     -0.00000
      6       5.6565     -0.00000
      7       6.0064     -0.00000
      8       7.9646      0.00000
      9       9.5388      0.00000
     10       9.9077      0.00000
     11      10.3257      0.00000
     12      11.6992      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5154      1.00000
      2      -7.4855      1.00000
      3      -4.2650      1.00000
      4      -0.1402      1.00000
      5       3.7841     -0.00000
      6       4.5844     -0.00000
      7       6.0360     -0.00000
      8       6.7670     -0.00000
      9       7.0698     -0.00000
     10       8.7657      0.00000
     11      10.5372      0.00000
     12      10.7898      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5154      1.00000
      2      -7.4855      1.00000
      3      -4.2650      1.00000
      4      -0.1402      1.00000
      5       3.7841     -0.00000
      6       4.5844     -0.00000
      7       6.0360     -0.00000
      8       6.7670     -0.00000
      9       7.0698     -0.00000
     10       8.7657      0.00000
     11      10.5372      0.00000
     12      10.7898      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5154      1.00000
      2      -7.4855      1.00000
      3      -4.2650      1.00000
      4      -0.1402      1.00000
      5       3.7841     -0.00000
      6       4.5844     -0.00000
      7       6.0360     -0.00000
      8       6.7670     -0.00000
      9       7.0698     -0.00000
     10       8.7657      0.00000
     11      10.5372      0.00000
     12      10.7898      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.7693      1.00000
      2      -5.7277      1.00000
      3      -2.5208      1.00000
      4       0.4001      1.00000
      5       1.7346      0.84889
      6       2.6051     -0.00000
      7       5.5666     -0.00000
      8       5.8020     -0.00000
      9       8.1807      0.00000
     10       8.4392      0.00000
     11       9.1533      0.00000
     12       9.7543      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7693      1.00000
      2      -5.7277      1.00000
      3      -2.5208      1.00000
      4       0.4001      1.00000
      5       1.7346      0.84890
      6       2.6051     -0.00000
      7       5.5666     -0.00000
      8       5.8020     -0.00000
      9       8.1807      0.00000
     10       8.4392      0.00000
     11       9.1533      0.00000
     12       9.7543      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7693      1.00000
      2      -5.7277      1.00000
      3      -2.5208      1.00000
      4       0.4001      1.00000
      5       1.7346      0.84890
      6       2.6051     -0.00000
      7       5.5666     -0.00000
      8       5.8020     -0.00000
      9       8.1807      0.00000
     10       8.4392      0.00000
     11       9.1533      0.00000
     12       9.7543      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5168      1.00000
      2      -3.4929      1.00000
      3      -2.7835      1.00000
      4      -0.8379      1.00000
      5       0.0950      1.00000
      6       2.5631     -0.00000
      7       3.8522     -0.00000
      8       6.2213     -0.00000
      9       7.7508      0.00000
     10       9.3603      0.00000
     11       9.6113      0.00000
     12      10.9921      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5168      1.00000
      2      -3.4929      1.00000
      3      -2.7835      1.00000
      4      -0.8379      1.00000
      5       0.0950      1.00000
      6       2.5631     -0.00000
      7       3.8522     -0.00000
      8       6.2213     -0.00000
      9       7.7508      0.00000
     10       9.3603      0.00000
     11       9.6113      0.00000
     12      10.9921      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5168      1.00000
      2      -3.4929      1.00000
      3      -2.7835      1.00000
      4      -0.8379      1.00000
      5       0.0950      1.00000
      6       2.5631     -0.00000
      7       3.8522     -0.00000
      8       6.2213     -0.00000
      9       7.7508      0.00000
     10       9.3603      0.00000
     11       9.6113      0.00000
     12      10.9921      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0074      1.00000
      2      -8.9884      1.00000
      3      -5.7826      1.00000
      4      -1.6168      1.00000
      5       2.9721     -0.00000
      6       5.4690     -0.00000
      7       5.8122     -0.00000
      8       9.3895      0.00000
      9       9.7878      0.00000
     10      10.2730      0.00000
     11      10.2956      0.00000
     12      11.4075      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0074      1.00000
      2      -8.9884      1.00000
      3      -5.7826      1.00000
      4      -1.6168      1.00000
      5       2.9721     -0.00000
      6       5.4690     -0.00000
      7       5.8122     -0.00000
      8       9.3895      0.00000
      9       9.7878      0.00000
     10      10.2730      0.00000
     11      10.2956      0.00000
     12      11.4075      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0074      1.00000
      2      -8.9884      1.00000
      3      -5.7826      1.00000
      4      -1.6168      1.00000
      5       2.9721     -0.00000
      6       5.4690     -0.00000
      7       5.8122     -0.00000
      8       9.3895      0.00000
      9       9.7878      0.00000
     10      10.2730      0.00000
     11      10.2956      0.00000
     12      11.4075      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0131      1.00000
      2      -7.9867      1.00000
      3      -4.7702      1.00000
      4      -0.6255      1.00000
      5       3.7733     -0.00000
      6       5.9115     -0.00000
      7       6.4601     -0.00000
      8       6.7865     -0.00000
      9       7.9350      0.00000
     10       8.5422      0.00000
     11      10.1436      0.00000
     12      10.2177      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0131      1.00000
      2      -7.9867      1.00000
      3      -4.7702      1.00000
      4      -0.6255      1.00000
      5       3.7733     -0.00000
      6       5.9115     -0.00000
      7       6.4601     -0.00000
      8       6.7865     -0.00000
      9       7.9350      0.00000
     10       8.5422      0.00000
     11      10.1436      0.00000
     12      10.2177      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0131      1.00000
      2      -7.9867      1.00000
      3      -4.7702      1.00000
      4      -0.6255      1.00000
      5       3.7733     -0.00000
      6       5.9115     -0.00000
      7       6.4601     -0.00000
      8       6.7865     -0.00000
      9       7.9350      0.00000
     10       8.5422      0.00000
     11      10.1436      0.00000
     12      10.2177      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0131      1.00000
      2      -7.9867      1.00000
      3      -4.7702      1.00000
      4      -0.6255      1.00000
      5       3.7733     -0.00000
      6       5.9115     -0.00000
      7       6.4601     -0.00000
      8       6.7865     -0.00000
      9       7.9350      0.00000
     10       8.5422      0.00000
     11      10.1436      0.00000
     12      10.2177      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0131      1.00000
      2      -7.9867      1.00000
      3      -4.7702      1.00000
      4      -0.6255      1.00000
      5       3.7733     -0.00000
      6       5.9115     -0.00000
      7       6.4601     -0.00000
      8       6.7865     -0.00000
      9       7.9350      0.00000
     10       8.5422      0.00000
     11      10.1436      0.00000
     12      10.2177      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0131      1.00000
      2      -7.9867      1.00000
      3      -4.7702      1.00000
      4      -0.6255      1.00000
      5       3.7733     -0.00000
      6       5.9115     -0.00000
      7       6.4601     -0.00000
      8       6.7865     -0.00000
      9       7.9350      0.00000
     10       8.5422      0.00000
     11      10.1436      0.00000
     12      10.2177      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5183      1.00000
      2      -6.4801      1.00000
      3      -3.2571      1.00000
      4       0.7840      1.00000
      5       2.5125     -0.00001
      6       4.3666     -0.00000
      7       5.2285     -0.00000
      8       7.0601     -0.00000
      9       7.2765     -0.00000
     10       7.8357      0.00000
     11       8.1268      0.00000
     12       9.3003      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5183      1.00000
      2      -6.4801      1.00000
      3      -3.2571      1.00000
      4       0.7840      1.00000
      5       2.5125     -0.00001
      6       4.3666     -0.00000
      7       5.2285     -0.00000
      8       7.0601     -0.00000
      9       7.2765     -0.00000
     10       7.8357      0.00000
     11       8.1268      0.00000
     12       9.3003      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5183      1.00000
      2      -6.4801      1.00000
      3      -3.2571      1.00000
      4       0.7840      1.00000
      5       2.5125     -0.00001
      6       4.3666     -0.00000
      7       5.2285     -0.00000
      8       7.0601     -0.00000
      9       7.2765     -0.00000
     10       7.8357      0.00000
     11       8.1268      0.00000
     12       9.3003      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5183      1.00000
      2      -6.4801      1.00000
      3      -3.2571      1.00000
      4       0.7840      1.00000
      5       2.5125     -0.00001
      6       4.3666     -0.00000
      7       5.2285     -0.00000
      8       7.0601     -0.00000
      9       7.2765     -0.00000
     10       7.8357      0.00000
     11       8.1268      0.00000
     12       9.3003      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5183      1.00000
      2      -6.4801      1.00000
      3      -3.2571      1.00000
      4       0.7840      1.00000
      5       2.5125     -0.00001
      6       4.3666     -0.00000
      7       5.2285     -0.00000
      8       7.0601     -0.00000
      9       7.2765     -0.00000
     10       7.8357      0.00000
     11       8.1268      0.00000
     12       9.3003      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5183      1.00000
      2      -6.4801      1.00000
      3      -3.2571      1.00000
      4       0.7840      1.00000
      5       2.5125     -0.00001
      6       4.3666     -0.00000
      7       5.2285     -0.00000
      8       7.0601     -0.00000
      9       7.2765     -0.00000
     10       7.8357      0.00000
     11       8.1268      0.00000
     12       9.3003      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5184      1.00000
      2      -4.4726      1.00000
      3      -1.5019      1.00000
      4      -0.7666      1.00000
      5       1.1501      1.00001
      6       2.8711     -0.00000
      7       4.2196     -0.00000
      8       6.4772     -0.00000
      9       6.9738     -0.00000
     10       8.0606      0.00000
     11       8.6713      0.00000
     12       9.3417      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5184      1.00000
      2      -4.4726      1.00000
      3      -1.5019      1.00000
      4      -0.7666      1.00000
      5       1.1501      1.00001
      6       2.8711     -0.00000
      7       4.2196     -0.00000
      8       6.4772     -0.00000
      9       6.9738     -0.00000
     10       8.0606      0.00000
     11       8.6713      0.00000
     12       9.3417      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5184      1.00000
      2      -4.4726      1.00000
      3      -1.5019      1.00000
      4      -0.7666      1.00000
      5       1.1501      1.00001
      6       2.8711     -0.00000
      7       4.2196     -0.00000
      8       6.4772     -0.00000
      9       6.9738     -0.00000
     10       8.0606      0.00000
     11       8.6713      0.00000
     12       9.3417      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5184      1.00000
      2      -4.4726      1.00000
      3      -1.5019      1.00000
      4      -0.7666      1.00000
      5       1.1501      1.00001
      6       2.8711     -0.00000
      7       4.2196     -0.00000
      8       6.4772     -0.00000
      9       6.9738     -0.00000
     10       8.0606      0.00000
     11       8.6713      0.00000
     12       9.3417      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5184      1.00000
      2      -4.4726      1.00000
      3      -1.5019      1.00000
      4      -0.7666      1.00000
      5       1.1501      1.00001
      6       2.8711     -0.00000
      7       4.2196     -0.00000
      8       6.4772     -0.00000
      9       6.9738     -0.00000
     10       8.0606      0.00000
     11       8.6713      0.00000
     12       9.3417      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5184      1.00000
      2      -4.4726      1.00000
      3      -1.5019      1.00000
      4      -0.7666      1.00000
      5       1.1501      1.00001
      6       2.8711     -0.00000
      7       4.2196     -0.00000
      8       6.4772     -0.00000
      9       6.9738     -0.00000
     10       8.0606      0.00000
     11       8.6713      0.00000
     12       9.3417      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0331      1.00000
      2      -4.0045      1.00000
      3      -2.2893      1.00000
      4      -1.6146      1.00000
      5       1.1951      1.00004
      6       1.5680      1.03478
      7       5.1160     -0.00000
      8       5.1812     -0.00000
      9       6.5789     -0.00000
     10       8.2904      0.00000
     11       8.9999      0.00000
     12       9.3737      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0331      1.00000
      2      -4.0045      1.00000
      3      -2.2893      1.00000
      4      -1.6146      1.00000
      5       1.1951      1.00004
      6       1.5680      1.03478
      7       5.1160     -0.00000
      8       5.1812     -0.00000
      9       6.5789     -0.00000
     10       8.2904      0.00000
     11       8.9999      0.00000
     12       9.3737      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0331      1.00000
      2      -4.0045      1.00000
      3      -2.2893      1.00000
      4      -1.6146      1.00000
      5       1.1951      1.00004
      6       1.5680      1.03478
      7       5.1160     -0.00000
      8       5.1812     -0.00000
      9       6.5789     -0.00000
     10       8.2904      0.00000
     11       8.9999      0.00000
     12       9.3737      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7677      1.00000
      2      -6.7305      1.00000
      3      -3.5058      1.00000
      4       0.5902      1.00000
      5       4.3265     -0.00000
      6       4.7124     -0.00000
      7       5.4203     -0.00000
      8       6.3188     -0.00000
      9       7.0803     -0.00000
     10       7.4086      0.00000
     11       7.7066      0.00000
     12       9.6478      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.7677      1.00000
      2      -6.7305      1.00000
      3      -3.5058      1.00000
      4       0.5902      1.00000
      5       4.3265     -0.00000
      6       4.7124     -0.00000
      7       5.4203     -0.00000
      8       6.3188     -0.00000
      9       7.0803     -0.00000
     10       7.4086      0.00000
     11       7.7066      0.00000
     12       9.6478      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7677      1.00000
      2      -6.7305      1.00000
      3      -3.5058      1.00000
      4       0.5902      1.00000
      5       4.3265     -0.00000
      6       4.7124     -0.00000
      7       5.4203     -0.00000
      8       6.3188     -0.00000
      9       7.0803     -0.00000
     10       7.4086      0.00000
     11       7.7066      0.00000
     12       9.6477      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0188      1.00000
      2      -4.9687      1.00000
      3      -1.7743      1.00000
      4       1.1176      1.00000
      5       2.3900     -0.00025
      6       3.2704     -0.00000
      7       3.8649     -0.00000
      8       5.6119     -0.00000
      9       6.4632     -0.00000
     10       6.6886     -0.00000
     11       8.5121      0.00000
     12       9.0245      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0188      1.00000
      2      -4.9687      1.00000
      3      -1.7743      1.00000
      4       1.1176      1.00000
      5       2.3900     -0.00025
      6       3.2704     -0.00000
      7       3.8649     -0.00000
      8       5.6119     -0.00000
      9       6.4632     -0.00000
     10       6.6886     -0.00000
     11       8.5121      0.00000
     12       9.0246      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0188      1.00000
      2      -4.9687      1.00000
      3      -1.7743      1.00000
      4       1.1176      1.00000
      5       2.3900     -0.00025
      6       3.2704     -0.00000
      7       3.8649     -0.00000
      8       5.6119     -0.00000
      9       6.4632     -0.00000
     10       6.6886     -0.00000
     11       8.5121      0.00000
     12       9.0245      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0188      1.00000
      2      -4.9687      1.00000
      3      -1.7743      1.00000
      4       1.1176      1.00000
      5       2.3900     -0.00025
      6       3.2704     -0.00000
      7       3.8649     -0.00000
      8       5.6119     -0.00000
      9       6.4632     -0.00000
     10       6.6886     -0.00000
     11       8.5121      0.00000
     12       9.0245      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0188      1.00000
      2      -4.9687      1.00000
      3      -1.7743      1.00000
      4       1.1176      1.00000
      5       2.3900     -0.00025
      6       3.2704     -0.00000
      7       3.8649     -0.00000
      8       5.6119     -0.00000
      9       6.4632     -0.00000
     10       6.6886     -0.00000
     11       8.5121      0.00000
     12       9.0245      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0188      1.00000
      2      -4.9687      1.00000
      3      -1.7743      1.00000
      4       1.1176      1.00000
      5       2.3900     -0.00025
      6       3.2704     -0.00000
      7       3.8649     -0.00000
      8       5.6119     -0.00000
      9       6.4632     -0.00000
     10       6.6886     -0.00000
     11       8.5121      0.00000
     12       9.0246      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7652      1.00000
      2      -2.7360      1.00000
      3      -2.0446      1.00000
      4      -0.1003      1.00000
      5       0.7995      1.00000
      6       2.8519     -0.00000
      7       3.7639     -0.00000
      8       4.5909     -0.00000
      9       5.5053     -0.00000
     10       6.9106     -0.00000
     11       8.2879      0.00000
     12       8.5426      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7652      1.00000
      2      -2.7360      1.00000
      3      -2.0446      1.00000
      4      -0.1003      1.00000
      5       0.7995      1.00000
      6       2.8519     -0.00000
      7       3.7639     -0.00000
      8       4.5909     -0.00000
      9       5.5053     -0.00000
     10       6.9106     -0.00000
     11       8.2879      0.00000
     12       8.5426      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7652      1.00000
      2      -2.7360      1.00000
      3      -2.0446      1.00000
      4      -0.1003      1.00000
      5       0.7995      1.00000
      6       2.8519     -0.00000
      7       3.7639     -0.00000
      8       4.5909     -0.00000
      9       5.5053     -0.00000
     10       6.9106     -0.00000
     11       8.2879      0.00000
     12       8.5426      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7652      1.00000
      2      -2.7360      1.00000
      3      -2.0446      1.00000
      4      -0.1003      1.00000
      5       0.7995      1.00000
      6       2.8519     -0.00000
      7       3.7639     -0.00000
      8       4.5909     -0.00000
      9       5.5053     -0.00000
     10       6.9106     -0.00000
     11       8.2879      0.00000
     12       8.5426      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7652      1.00000
      2      -2.7360      1.00000
      3      -2.0446      1.00000
      4      -0.1003      1.00000
      5       0.7995      1.00000
      6       2.8519     -0.00000
      7       3.7639     -0.00000
      8       4.5909     -0.00000
      9       5.5053     -0.00000
     10       6.9106     -0.00000
     11       8.2879      0.00000
     12       8.5426      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7652      1.00000
      2      -2.7360      1.00000
      3      -2.0446      1.00000
      4      -0.1003      1.00000
      5       0.7995      1.00000
      6       2.8519     -0.00000
      7       3.7639     -0.00000
      8       4.5909     -0.00000
      9       5.5053     -0.00000
     10       6.9106     -0.00000
     11       8.2879      0.00000
     12       8.5426      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0147      1.00000
      2      -2.9648      1.00000
      3      -0.1681      1.00000
      4       0.3607      1.00000
      5       0.9142      1.00000
      6       2.1733     -0.01732
      7       3.0515     -0.00000
      8       4.3372     -0.00000
      9       5.6063     -0.00000
     10       5.9126     -0.00000
     11       7.9548      0.00000
     12       9.0737      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0147      1.00000
      2      -2.9648      1.00000
      3      -0.1681      1.00000
      4       0.3607      1.00000
      5       0.9142      1.00000
      6       2.1733     -0.01732
      7       3.0515     -0.00000
      8       4.3372     -0.00000
      9       5.6063     -0.00000
     10       5.9126     -0.00000
     11       7.9548      0.00000
     12       9.0737      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0147      1.00000
      2      -2.9648      1.00000
      3      -0.1681      1.00000
      4       0.3607      1.00000
      5       0.9142      1.00000
      6       2.1733     -0.01732
      7       3.0515     -0.00000
      8       4.3372     -0.00000
      9       5.6063     -0.00000
     10       5.9126     -0.00000
     11       7.9548      0.00000
     12       9.0737      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.5467      1.00000
      2      -2.5009      1.00000
      3      -0.8439      1.00000
      4      -0.1380      1.00000
      5       0.1553      1.00000
      6       1.8996      0.21760
      7       3.2097     -0.00000
      8       3.2376     -0.00000
      9       5.4894     -0.00000
     10       6.5490     -0.00000
     11       6.5964     -0.00000
     12       8.7048      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5467      1.00000
      2      -2.5009      1.00000
      3      -0.8439      1.00000
      4      -0.1380      1.00000
      5       0.1553      1.00000
      6       1.8996      0.21760
      7       3.2097     -0.00000
      8       3.2376     -0.00000
      9       5.4894     -0.00000
     10       6.5490     -0.00000
     11       6.5964     -0.00000
     12       8.7048      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5467      1.00000
      2      -2.5009      1.00000
      3      -0.8439      1.00000
      4      -0.1380      1.00000
      5       0.1553      1.00000
      6       1.8996      0.21760
      7       3.2097     -0.00000
      8       3.2376     -0.00000
      9       5.4894     -0.00000
     10       6.5490     -0.00000
     11       6.5964     -0.00000
     12       8.7048      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  -0.002  -0.000  -0.000  -0.006  -0.000
 13.851  23.641  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.472  -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   5.472
 -0.000  -0.000   5.472  -0.000   0.000  15.797  -0.000   0.000
 -0.006  -0.010  -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  15.797
 pseudopotential strength for first ion, spin component:           2
  8.113  13.851  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.851  23.641  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.472  -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   5.472
 -0.000  -0.000   5.472  -0.000   0.000  15.797  -0.000   0.000
 -0.006  -0.010  -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  15.797
 total augmentation occupancy for first ion, spin component:           1
117.424 -62.709  -0.000  -0.220   0.000   0.000  -0.002   0.000
-62.709  33.490   0.000   0.108  -0.000  -0.000   0.002  -0.000
 -0.000   0.000   2.072   0.000  -0.000  -0.322  -0.000   0.000
 -0.220   0.108   0.000   1.720   0.000  -0.000  -0.264  -0.000
  0.000  -0.000  -0.000   0.000   2.072   0.000  -0.000  -0.322
  0.000  -0.000  -0.322  -0.000   0.000   0.050   0.000  -0.000
 -0.002   0.002  -0.000  -0.264  -0.000   0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.322  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -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      0.0006: real time      0.0006
    FORHF :  cpu time     58.7385: real time     58.9642
    FORNL :  cpu time      0.0329: real time      0.0330
    FORCOR:  cpu time      1.0875: real time      1.0899
    OFIELD:  cpu time      0.0001: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.494E-07 0.154E-06 0.119E+03   -.905E-13 -.553E-13 -.119E+03   -.412E-07 -.127E-06 -.106E+01
   -.531E-06 -.434E-07 -.932E+00   0.133E-12 0.787E-13 0.796E+00   0.404E-06 -.210E-07 0.280E+00
   -.538E-06 0.113E-06 -.119E+03   -.395E-13 -.239E-13 0.118E+03   0.665E-06 -.748E-07 0.721E+00
 -----------------------------------------------------------------------------------------------
   0.788E-06 0.131E-05 0.493E-01   0.258E-14 -.536E-15 0.142E-13   0.103E-05 -.223E-06 -.597E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000001     -0.061990
      2.85746      1.64976      2.33308         0.000002      0.000001      0.140840
      0.00000      0.00000      4.72465        -0.000000     -0.000000     -0.078850
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000001     -0.012175


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.14856543 eV

  energy  without entropy=       -8.14741956  energy(sigma->0) =       -8.14818347
 
 d Force =-0.7060037E-03[-0.277E-02, 0.135E-02]  d Energy =-0.6281253E-03-0.779E-04
 d Force = 0.4148056E+01[ 0.413E+01, 0.417E+01]  d Ewald  = 0.4148074E+01-0.182E-04


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


    POTLOK:  cpu time      1.0945: real time      1.0970


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




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


    WAVPRE:  cpu time      0.0026: real time      0.0977
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0275: real time      0.0275
    POTLOK:  cpu time      1.0954: real time      1.0979
    EDDIAG:  cpu time    103.3563: real time    103.7535
    CHARGE:  cpu time      0.0626: real time      0.0628
 writing wavefunctions
     LOOP+:  cpu time   1736.1888: real time   1743.1163


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


    POTLOK:  cpu time      0.3260: real time      0.3270
    SETDIJ:  cpu time      0.7693: real time      0.7707
    TRIAL :  cpu time    103.8147: real time    104.2108
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0637: real time      0.0639
    --------------------------------------------
      LOOP:  cpu time    104.9783: real time    105.4513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9891297E-02  (-0.5961953E-02)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0035046 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.91789124
  -Hartree energ DENC   =      -322.92206715
  -exchange      EXHF   =        19.63279049
  -V(xc)+E(xc)   XCENC  =       -50.26616346
  PAW double counting   =     62946.82495397   -62886.25256893
  entropy T*S    EENTRO =        -0.00109310
  eigenvalues    EBANDS =       -33.29833667
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13866533 eV

  energy without entropy =       -8.13757223  energy(sigma->0) =       -8.13830096
  exchange ACFDT corr.  =        -0.00108661  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3283: real time      0.3294
    SETDIJ:  cpu time      0.7718: real time      0.7732
    TRIAL :  cpu time    104.0296: real time    104.4333
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0641: real time      0.0644
    --------------------------------------------
      LOOP:  cpu time    105.1960: real time    105.6024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4636830E-02  (-0.4065866E-02)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034643 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.91789124
  -Hartree energ DENC   =      -323.34023555
  -exchange      EXHF   =        19.63698616
  -V(xc)+E(xc)   XCENC  =       -50.26474717
  PAW double counting   =     62965.35769097   -62904.78533841
  entropy T*S    EENTRO =        -0.00113498
  eigenvalues    EBANDS =       -32.89035251
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14330216 eV

  energy without entropy =       -8.14216717  energy(sigma->0) =       -8.14292383
  exchange ACFDT corr.  =        -0.00110278  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3279: real time      0.3290
    SETDIJ:  cpu time      0.7736: real time      0.7749
    TRIAL :  cpu time    103.9280: real time    104.3093
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0636: real time      0.0639
    --------------------------------------------
      LOOP:  cpu time    105.0952: real time    105.4791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2931617E-02  (-0.2017144E-02)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034225 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.91789124
  -Hartree energ DENC   =      -323.76275565
  -exchange      EXHF   =        19.64150513
  -V(xc)+E(xc)   XCENC  =       -50.26317843
  PAW double counting   =     62994.04078981   -62933.46848650
  entropy T*S    EENTRO =        -0.00117159
  eigenvalues    EBANDS =       -32.47676062
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14623377 eV

  energy without entropy =       -8.14506218  energy(sigma->0) =       -8.14584324
  exchange ACFDT corr.  =        -0.00112409  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3279: real time      0.3291
    SETDIJ:  cpu time      0.7753: real time      0.7768
    TRIAL :  cpu time    103.8041: real time    104.1969
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0627: real time      0.0629
    --------------------------------------------
      LOOP:  cpu time    104.9722: real time    105.3678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1448398E-02  (-0.9546672E-03)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033865 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.91789124
  -Hartree energ DENC   =      -323.98360297
  -exchange      EXHF   =        19.64432595
  -V(xc)+E(xc)   XCENC  =       -50.26216591
  PAW double counting   =     63022.59954398   -62962.02713193
  entropy T*S    EENTRO =        -0.00119382
  eigenvalues    EBANDS =       -32.26126716
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14768217 eV

  energy without entropy =       -8.14648835  energy(sigma->0) =       -8.14728423
  exchange ACFDT corr.  =        -0.00114207  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3263: real time      0.3274
    SETDIJ:  cpu time      0.7683: real time      0.7698
    TRIAL :  cpu time    103.9435: real time    104.3285
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0636: real time      0.0638
    --------------------------------------------
      LOOP:  cpu time    105.1038: real time    105.4915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6860927E-03  (-0.5428980E-03)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033576 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.91789124
  -Hartree energ DENC   =      -324.00063870
  -exchange      EXHF   =        19.64518288
  -V(xc)+E(xc)   XCENC  =       -50.26183929
  PAW double counting   =     63045.96384586   -62985.39138095
  entropy T*S    EENTRO =        -0.00120226
  eigenvalues    EBANDS =       -32.24613171
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14836826 eV

  energy without entropy =       -8.14716600  energy(sigma->0) =       -8.14796751
  exchange ACFDT corr.  =        -0.00115235  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3281: real time      0.3292
    SETDIJ:  cpu time      0.7736: real time      0.7750
    TRIAL :  cpu time    103.8093: real time    104.2087
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0626: real time      0.0628
    --------------------------------------------
      LOOP:  cpu time    104.9757: real time    105.3778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4272119E-03  (-0.3493330E-03)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033342 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.91789124
  -Hartree energ DENC   =      -323.91029318
  -exchange      EXHF   =        19.64478705
  -V(xc)+E(xc)   XCENC  =       -50.26195838
  PAW double counting   =     63063.99911938   -63003.42656216
  entropy T*S    EENTRO =        -0.00120329
  eigenvalues    EBANDS =       -32.33647339
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14879548 eV

  energy without entropy =       -8.14759218  energy(sigma->0) =       -8.14839438
  exchange ACFDT corr.  =        -0.00115559  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3279: real time      0.3290
    SETDIJ:  cpu time      0.7758: real time      0.7771
    TRIAL :  cpu time    103.6991: real time    104.0949
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0621: real time      0.0623
    --------------------------------------------
      LOOP:  cpu time    104.8669: real time    105.2654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2589298E-03  (-0.1726322E-03)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033150 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.91789124
  -Hartree energ DENC   =      -323.81180716
  -exchange      EXHF   =        19.64403708
  -V(xc)+E(xc)   XCENC  =       -50.26221087
  PAW double counting   =     63080.13276228   -63019.56013252
  entropy T*S    EENTRO =        -0.00120307
  eigenvalues    EBANDS =       -32.43428739
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14905441 eV

  energy without entropy =       -8.14785134  energy(sigma->0) =       -8.14865338
  exchange ACFDT corr.  =        -0.00115528  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3279: real time      0.3290
    SETDIJ:  cpu time      0.7743: real time      0.7757
    TRIAL :  cpu time    103.7513: real time    104.1502
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0615: real time      0.0618
    --------------------------------------------
      LOOP:  cpu time    104.9171: real time    105.3187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1327719E-03  (-0.1169949E-03)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0032995 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.91789124
  -Hartree energ DENC   =      -323.75858104
  -exchange      EXHF   =        19.64350356
  -V(xc)+E(xc)   XCENC  =       -50.26240043
  PAW double counting   =     63096.58542206   -63036.01274773
  entropy T*S    EENTRO =        -0.00120435
  eigenvalues    EBANDS =       -32.48696800
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14918718 eV

  energy without entropy =       -8.14798283  energy(sigma->0) =       -8.14878573
  exchange ACFDT corr.  =        -0.00115464  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3274: real time      0.3285
    SETDIJ:  cpu time      0.7689: real time      0.7703
    TRIAL :  cpu time    103.8942: real time    104.2927
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0605: real time      0.0608
    --------------------------------------------
      LOOP:  cpu time    105.0531: real time    105.4543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9630665E-04  (-0.7926389E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0032868 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.91789124
  -Hartree energ DENC   =      -323.75380251
  -exchange      EXHF   =        19.64332696
  -V(xc)+E(xc)   XCENC  =       -50.26247753
  PAW double counting   =     63113.78575027   -63053.21307167
  entropy T*S    EENTRO =        -0.00120707
  eigenvalues    EBANDS =       -32.49159211
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14928348 eV

  energy without entropy =       -8.14807642  energy(sigma->0) =       -8.14888113
  exchange ACFDT corr.  =        -0.00115500  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3280: real time      0.3291
    SETDIJ:  cpu time      0.7712: real time      0.7725
    TRIAL :  cpu time    103.9252: real time    104.3246
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0598: real time      0.0601
    --------------------------------------------
      LOOP:  cpu time    105.0862: real time    105.4883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6375577E-04  (-0.4798692E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0032763 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.91789124
  -Hartree energ DENC   =      -323.77426349
  -exchange      EXHF   =        19.64339583
  -V(xc)+E(xc)   XCENC  =       -50.26247265
  PAW double counting   =     63131.78938489   -63071.21676843
  entropy T*S    EENTRO =        -0.00121040
  eigenvalues    EBANDS =       -32.47120377
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14934724 eV

  energy without entropy =       -8.14813684  energy(sigma->0) =       -8.14894377
  exchange ACFDT corr.  =        -0.00115618  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.3282: real time      0.3293
    SETDIJ:  cpu time      0.7715: real time      0.7728
    TRIAL :  cpu time    103.6395: real time    104.0359
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0600: real time      0.0603
    --------------------------------------------
      LOOP:  cpu time    104.8011: real time    105.2002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3948264E-04  (-0.2892323E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0032670 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.91789124
  -Hartree energ DENC   =      -323.79594445
  -exchange      EXHF   =        19.64354663
  -V(xc)+E(xc)   XCENC  =       -50.26243471
  PAW double counting   =     63149.67962444   -63089.10704571
  entropy T*S    EENTRO =        -0.00121378
  eigenvalues    EBANDS =       -32.44970997
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14938672 eV

  energy without entropy =       -8.14817294  energy(sigma->0) =       -8.14898213
  exchange ACFDT corr.  =        -0.00115767  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.3275: real time      0.3286
    SETDIJ:  cpu time      0.7692: real time      0.7705
    TRIAL :  cpu time    103.5578: real time    103.9537
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0600: real time      0.0602
    --------------------------------------------
      LOOP:  cpu time    104.7165: real time    105.1151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2339921E-04  (-0.1552222E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0032578 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.91789124
  -Hartree energ DENC   =      -323.80691930
  -exchange      EXHF   =        19.64366199
  -V(xc)+E(xc)   XCENC  =       -50.26240126
  PAW double counting   =     63166.95884321   -63106.38628436
  entropy T*S    EENTRO =        -0.00121692
  eigenvalues    EBANDS =       -32.43888408
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14941012 eV

  energy without entropy =       -8.14819320  energy(sigma->0) =       -8.14900448
  exchange ACFDT corr.  =        -0.00115914  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.3286: real time      0.3297
    SETDIJ:  cpu time      0.7680: real time      0.7693
    TRIAL :  cpu time    103.7931: real time    104.1910
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0599: real time      0.0601
    --------------------------------------------
      LOOP:  cpu time    104.9517: real time    105.3522

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1262735E-04  (-0.8699263E-05)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0032490 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.91789124
  -Hartree energ DENC   =      -323.80721184
  -exchange      EXHF   =        19.64370213
  -V(xc)+E(xc)   XCENC  =       -50.26238665
  PAW double counting   =     63183.73699565   -63123.16446973
  entropy T*S    EENTRO =        -0.00121963
  eigenvalues    EBANDS =       -32.43862284
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14942275 eV

  energy without entropy =       -8.14820312  energy(sigma->0) =       -8.14901621
  exchange ACFDT corr.  =        -0.00116049  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.3267: real time      0.3278
    SETDIJ:  cpu time      0.7714: real time      0.7727
    TRIAL :  cpu time    104.0831: real time    104.4849
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time    103.0847: real time    103.4861
    CHARGE:  cpu time      0.0603: real time      0.0605
    --------------------------------------------
      LOOP:  cpu time    208.3283: real time    209.1341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7071114E-05  (-0.4572978E-05)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0032415 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.91789124
  -Hartree energ DENC   =      -323.80248714
  -exchange      EXHF   =        19.64366413
  -V(xc)+E(xc)   XCENC  =       -50.26238548
  PAW double counting   =     63199.17085676   -63138.59834164
  entropy T*S    EENTRO =        -0.00122178
  eigenvalues    EBANDS =       -32.44332930
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14942982 eV

  energy without entropy =       -8.14820804  energy(sigma->0) =       -8.14902256
  exchange ACFDT corr.  =        -0.00116162  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9673


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2431       2 -71.1093       3 -71.2650
 
 
 
 E-fermi :   1.8180     XC(G=0):  -4.4016     alpha+bet : -7.1006

 Fermi energy:         1.8179952677

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7982      1.00000
      2      -9.7629      1.00000
      3      -6.5257      1.00000
      4      -2.3588      1.00000
      5       2.3689     -0.00035
      6       4.8770     -0.00000
      7       5.2227     -0.00000
      8       9.1143      0.00000
      9       9.4141      0.00000
     10      14.9868      0.00000
     11      14.9878      0.00000
     12      15.1155      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5500      1.00000
      2      -9.5133      1.00000
      3      -6.2735      1.00000
      4      -2.1121      1.00000
      5       2.5805     -0.00000
      6       5.0805     -0.00000
      7       5.4248     -0.00000
      8       9.2814      0.00000
      9       9.6005      0.00000
     10      11.8096      0.00000
     11      13.1837      0.00000
     12      13.2701      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5500      1.00000
      2      -9.5133      1.00000
      3      -6.2735      1.00000
      4      -2.1121      1.00000
      5       2.5805     -0.00000
      6       5.0805     -0.00000
      7       5.4248     -0.00000
      8       9.2814      0.00000
      9       9.6005      0.00000
     10      11.8096      0.00000
     11      13.1837      0.00000
     12      13.2701      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5500      1.00000
      2      -9.5133      1.00000
      3      -6.2735      1.00000
      4      -2.1121      1.00000
      5       2.5805     -0.00000
      6       5.0805     -0.00000
      7       5.4248     -0.00000
      8       9.2814      0.00000
      9       9.6005      0.00000
     10      11.8096      0.00000
     11      13.1837      0.00000
     12      13.2701      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8049      1.00000
      2      -8.7635      1.00000
      3      -5.5154      1.00000
      4      -1.3688      1.00000
      5       3.2056     -0.00000
      6       5.6679     -0.00000
      7       6.0190     -0.00000
      8       7.9254      0.00000
      9       9.5219      0.00000
     10       9.9242      0.00000
     11      10.3234      0.00000
     12      11.6560      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8049      1.00000
      2      -8.7635      1.00000
      3      -5.5154      1.00000
      4      -1.3688      1.00000
      5       3.2056     -0.00000
      6       5.6679     -0.00000
      7       6.0190     -0.00000
      8       7.9254      0.00000
      9       9.5219      0.00000
     10       9.9242      0.00000
     11      10.3234      0.00000
     12      11.6560      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8049      1.00000
      2      -8.7635      1.00000
      3      -5.5154      1.00000
      4      -1.3688      1.00000
      5       3.2056     -0.00000
      6       5.6679     -0.00000
      7       6.0190     -0.00000
      8       7.9254      0.00000
      9       9.5219      0.00000
     10       9.9242      0.00000
     11      10.3234      0.00000
     12      11.6560      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5614      1.00000
      2      -7.5109      1.00000
      3      -4.2506      1.00000
      4      -0.1402      1.00000
      5       3.7652     -0.00000
      6       4.5864     -0.00000
      7       6.0145     -0.00000
      8       6.7783     -0.00000
      9       7.0840     -0.00000
     10       8.7767      0.00000
     11      10.4937      0.00000
     12      10.7950      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5614      1.00000
      2      -7.5109      1.00000
      3      -4.2506      1.00000
      4      -0.1402      1.00000
      5       3.7652     -0.00000
      6       4.5864     -0.00000
      7       6.0145     -0.00000
      8       6.7783     -0.00000
      9       7.0840     -0.00000
     10       8.7767      0.00000
     11      10.4937      0.00000
     12      10.7950      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5614      1.00000
      2      -7.5109      1.00000
      3      -4.2506      1.00000
      4      -0.1402      1.00000
      5       3.7652     -0.00000
      6       4.5864     -0.00000
      7       6.0145     -0.00000
      8       6.7783     -0.00000
      9       7.0840     -0.00000
     10       8.7767      0.00000
     11      10.4937      0.00000
     12      10.7950      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8156      1.00000
      2      -5.7536      1.00000
      3      -2.5079      1.00000
      4       0.3590      1.00000
      5       1.7308      0.83599
      6       2.5818     -0.00000
      7       5.5803     -0.00000
      8       5.8302     -0.00000
      9       8.1911      0.00000
     10       8.4521      0.00000
     11       9.1501      0.00000
     12       9.7106      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8156      1.00000
      2      -5.7536      1.00000
      3      -2.5079      1.00000
      4       0.3590      1.00000
      5       1.7308      0.83599
      6       2.5818     -0.00000
      7       5.5803     -0.00000
      8       5.8302     -0.00000
      9       8.1911      0.00000
     10       8.4521      0.00000
     11       9.1501      0.00000
     12       9.7106      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8156      1.00000
      2      -5.7536      1.00000
      3      -2.5079      1.00000
      4       0.3590      1.00000
      5       1.7308      0.83599
      6       2.5818     -0.00000
      7       5.5803     -0.00000
      8       5.8302     -0.00000
      9       8.1911      0.00000
     10       8.4521      0.00000
     11       9.1501      0.00000
     12       9.7106      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5633      1.00000
      2      -3.5203      1.00000
      3      -2.8292      1.00000
      4      -0.8558      1.00000
      5       0.1024      1.00000
      6       2.5764     -0.00000
      7       3.8549     -0.00000
      8       6.2249     -0.00000
      9       7.7720      0.00000
     10       9.3167      0.00000
     11       9.6127      0.00000
     12      10.9660      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5633      1.00000
      2      -3.5203      1.00000
      3      -2.8292      1.00000
      4      -0.8558      1.00000
      5       0.1024      1.00000
      6       2.5764     -0.00000
      7       3.8549     -0.00000
      8       6.2249     -0.00000
      9       7.7720      0.00000
     10       9.3167      0.00000
     11       9.6127      0.00000
     12      10.9660      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5633      1.00000
      2      -3.5203      1.00000
      3      -2.8292      1.00000
      4      -0.8558      1.00000
      5       0.1024      1.00000
      6       2.5764     -0.00000
      7       3.8549     -0.00000
      8       6.2249     -0.00000
      9       7.7720      0.00000
     10       9.3167      0.00000
     11       9.6127      0.00000
     12      10.9660      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0533      1.00000
      2      -9.0136      1.00000
      3      -5.7682      1.00000
      4      -1.6166      1.00000
      5       3.0002     -0.00000
      6       5.4812     -0.00000
      7       5.8255     -0.00000
      8       9.3829      0.00000
      9       9.7683      0.00000
     10      10.2608      0.00000
     11      10.2751      0.00000
     12      11.3807      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0533      1.00000
      2      -9.0136      1.00000
      3      -5.7682      1.00000
      4      -1.6166      1.00000
      5       3.0002     -0.00000
      6       5.4812     -0.00000
      7       5.8255     -0.00000
      8       9.3829      0.00000
      9       9.7683      0.00000
     10      10.2608      0.00000
     11      10.2751      0.00000
     12      11.3807      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0533      1.00000
      2      -9.0136      1.00000
      3      -5.7682      1.00000
      4      -1.6166      1.00000
      5       3.0002     -0.00000
      6       5.4812     -0.00000
      7       5.8255     -0.00000
      8       9.3829      0.00000
      9       9.7683      0.00000
     10      10.2608      0.00000
     11      10.2751      0.00000
     12      11.3807      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0591      1.00000
      2      -8.0121      1.00000
      3      -4.7557      1.00000
      4      -0.6253      1.00000
      5       3.7978     -0.00000
      6       5.8916     -0.00000
      7       6.4617     -0.00000
      8       6.7886     -0.00000
      9       7.9116      0.00000
     10       8.5030      0.00000
     11      10.1314      0.00000
     12      10.2302      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0591      1.00000
      2      -8.0121      1.00000
      3      -4.7557      1.00000
      4      -0.6253      1.00000
      5       3.7978     -0.00000
      6       5.8916     -0.00000
      7       6.4617     -0.00000
      8       6.7886     -0.00000
      9       7.9116      0.00000
     10       8.5030      0.00000
     11      10.1314      0.00000
     12      10.2302      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0591      1.00000
      2      -8.0121      1.00000
      3      -4.7557      1.00000
      4      -0.6253      1.00000
      5       3.7978     -0.00000
      6       5.8916     -0.00000
      7       6.4617     -0.00000
      8       6.7886     -0.00000
      9       7.9116      0.00000
     10       8.5030      0.00000
     11      10.1314      0.00000
     12      10.2302      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0591      1.00000
      2      -8.0121      1.00000
      3      -4.7557      1.00000
      4      -0.6253      1.00000
      5       3.7978     -0.00000
      6       5.8916     -0.00000
      7       6.4617     -0.00000
      8       6.7886     -0.00000
      9       7.9116      0.00000
     10       8.5030      0.00000
     11      10.1314      0.00000
     12      10.2302      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0591      1.00000
      2      -8.0121      1.00000
      3      -4.7557      1.00000
      4      -0.6253      1.00000
      5       3.7978     -0.00000
      6       5.8916     -0.00000
      7       6.4617     -0.00000
      8       6.7886     -0.00000
      9       7.9116      0.00000
     10       8.5030      0.00000
     11      10.1314      0.00000
     12      10.2302      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0591      1.00000
      2      -8.0121      1.00000
      3      -4.7557      1.00000
      4      -0.6253      1.00000
      5       3.7978     -0.00000
      6       5.8916     -0.00000
      7       6.4617     -0.00000
      8       6.7886     -0.00000
      9       7.9116      0.00000
     10       8.5030      0.00000
     11      10.1314      0.00000
     12      10.2302      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5645      1.00000
      2      -6.5059      1.00000
      3      -3.2430      1.00000
      4       0.7809      1.00000
      5       2.4722     -0.00002
      6       4.3439     -0.00000
      7       5.2516     -0.00000
      8       7.0478     -0.00000
      9       7.2797      0.00000
     10       7.8470      0.00000
     11       8.1230      0.00000
     12       9.2816      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5645      1.00000
      2      -6.5059      1.00000
      3      -3.2430      1.00000
      4       0.7809      1.00000
      5       2.4722     -0.00002
      6       4.3439     -0.00000
      7       5.2516     -0.00000
      8       7.0478     -0.00000
      9       7.2797      0.00000
     10       7.8470      0.00000
     11       8.1230      0.00000
     12       9.2816      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5645      1.00000
      2      -6.5059      1.00000
      3      -3.2430      1.00000
      4       0.7809      1.00000
      5       2.4722     -0.00002
      6       4.3439     -0.00000
      7       5.2516     -0.00000
      8       7.0478     -0.00000
      9       7.2797      0.00000
     10       7.8470      0.00000
     11       8.1229      0.00000
     12       9.2816      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5645      1.00000
      2      -6.5059      1.00000
      3      -3.2430      1.00000
      4       0.7809      1.00000
      5       2.4722     -0.00002
      6       4.3439     -0.00000
      7       5.2516     -0.00000
      8       7.0478     -0.00000
      9       7.2797      0.00000
     10       7.8470      0.00000
     11       8.1229      0.00000
     12       9.2816      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5645      1.00000
      2      -6.5059      1.00000
      3      -3.2430      1.00000
      4       0.7809      1.00000
      5       2.4722     -0.00002
      6       4.3439     -0.00000
      7       5.2516     -0.00000
      8       7.0478     -0.00000
      9       7.2797      0.00000
     10       7.8470      0.00000
     11       8.1230      0.00000
     12       9.2816      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5645      1.00000
      2      -6.5059      1.00000
      3      -3.2430      1.00000
      4       0.7809      1.00000
      5       2.4722     -0.00002
      6       4.3439     -0.00000
      7       5.2516     -0.00000
      8       7.0478     -0.00000
      9       7.2797      0.00000
     10       7.8470      0.00000
     11       8.1230      0.00000
     12       9.2816      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5648      1.00000
      2      -4.4990      1.00000
      3      -1.5128      1.00000
      4      -0.7892      1.00000
      5       1.1271      1.00001
      6       2.8710     -0.00000
      7       4.2329     -0.00000
      8       6.4659     -0.00000
      9       6.9709     -0.00000
     10       8.0635      0.00000
     11       8.6523      0.00000
     12       9.3503      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5648      1.00000
      2      -4.4990      1.00000
      3      -1.5128      1.00000
      4      -0.7892      1.00000
      5       1.1271      1.00001
      6       2.8710     -0.00000
      7       4.2329     -0.00000
      8       6.4659     -0.00000
      9       6.9709     -0.00000
     10       8.0635      0.00000
     11       8.6523      0.00000
     12       9.3503      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5648      1.00000
      2      -4.4990      1.00000
      3      -1.5128      1.00000
      4      -0.7892      1.00000
      5       1.1271      1.00001
      6       2.8710     -0.00000
      7       4.2329     -0.00000
      8       6.4659     -0.00000
      9       6.9709     -0.00000
     10       8.0635      0.00000
     11       8.6523      0.00000
     12       9.3503      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5648      1.00000
      2      -4.4990      1.00000
      3      -1.5128      1.00000
      4      -0.7892      1.00000
      5       1.1271      1.00001
      6       2.8710     -0.00000
      7       4.2329     -0.00000
      8       6.4659     -0.00000
      9       6.9709     -0.00000
     10       8.0635      0.00000
     11       8.6523      0.00000
     12       9.3503      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5648      1.00000
      2      -4.4990      1.00000
      3      -1.5128      1.00000
      4      -0.7892      1.00000
      5       1.1271      1.00001
      6       2.8710     -0.00000
      7       4.2329     -0.00000
      8       6.4659     -0.00000
      9       6.9709     -0.00000
     10       8.0635      0.00000
     11       8.6523      0.00000
     12       9.3503      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5648      1.00000
      2      -4.4990      1.00000
      3      -1.5128      1.00000
      4      -0.7892      1.00000
      5       1.1271      1.00001
      6       2.8710     -0.00000
      7       4.2329     -0.00000
      8       6.4659     -0.00000
      9       6.9709     -0.00000
     10       8.0635      0.00000
     11       8.6523      0.00000
     12       9.3503      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0751      1.00000
      2      -4.0558      1.00000
      3      -2.3197      1.00000
      4      -1.6360      1.00000
      5       1.2081      1.00007
      6       1.5828      1.03517
      7       5.1120     -0.00000
      8       5.1859     -0.00000
      9       6.5414     -0.00000
     10       8.2760      0.00000
     11       9.0235      0.00000
     12       9.3947      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0751      1.00000
      2      -4.0558      1.00000
      3      -2.3197      1.00000
      4      -1.6360      1.00000
      5       1.2081      1.00007
      6       1.5828      1.03517
      7       5.1120     -0.00000
      8       5.1859     -0.00000
      9       6.5414     -0.00000
     10       8.2760      0.00000
     11       9.0235      0.00000
     12       9.3947      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0751      1.00000
      2      -4.0558      1.00000
      3      -2.3197      1.00000
      4      -1.6360      1.00000
      5       1.2081      1.00007
      6       1.5828      1.03517
      7       5.1120     -0.00000
      8       5.1859     -0.00000
      9       6.5414     -0.00000
     10       8.2760      0.00000
     11       9.0235      0.00000
     12       9.3947      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8139      1.00000
      2      -6.7561      1.00000
      3      -3.4915      1.00000
      4       0.5897      1.00000
      5       4.3109     -0.00000
      6       4.6688     -0.00000
      7       5.4195     -0.00000
      8       6.2904     -0.00000
      9       7.0646     -0.00000
     10       7.4201      0.00000
     11       7.7233      0.00000
     12       9.6617      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.8139      1.00000
      2      -6.7561      1.00000
      3      -3.4915      1.00000
      4       0.5897      1.00000
      5       4.3109     -0.00000
      6       4.6688     -0.00000
      7       5.4195     -0.00000
      8       6.2904     -0.00000
      9       7.0646     -0.00000
     10       7.4201      0.00000
     11       7.7233      0.00000
     12       9.6646      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8139      1.00000
      2      -6.7561      1.00000
      3      -3.4915      1.00000
      4       0.5897      1.00000
      5       4.3109     -0.00000
      6       4.6688     -0.00000
      7       5.4195     -0.00000
      8       6.2904     -0.00000
      9       7.0646     -0.00000
     10       7.4201      0.00000
     11       7.7233      0.00000
     12       9.6644      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0652      1.00000
      2      -4.9949      1.00000
      3      -1.7622      1.00000
      4       1.0766      1.00000
      5       2.3832     -0.00024
      6       3.2453     -0.00000
      7       3.8260     -0.00000
      8       5.5965     -0.00000
      9       6.4776     -0.00000
     10       6.7116     -0.00000
     11       8.5281      0.00000
     12       9.0368      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0652      1.00000
      2      -4.9949      1.00000
      3      -1.7622      1.00000
      4       1.0766      1.00000
      5       2.3832     -0.00024
      6       3.2453     -0.00000
      7       3.8260     -0.00000
      8       5.5965     -0.00000
      9       6.4776     -0.00000
     10       6.7116     -0.00000
     11       8.5281      0.00000
     12       9.0368      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0652      1.00000
      2      -4.9949      1.00000
      3      -1.7622      1.00000
      4       1.0766      1.00000
      5       2.3832     -0.00024
      6       3.2453     -0.00000
      7       3.8260     -0.00000
      8       5.5965     -0.00000
      9       6.4776     -0.00000
     10       6.7116     -0.00000
     11       8.5281      0.00000
     12       9.0368      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0652      1.00000
      2      -4.9949      1.00000
      3      -1.7622      1.00000
      4       1.0766      1.00000
      5       2.3832     -0.00024
      6       3.2453     -0.00000
      7       3.8260     -0.00000
      8       5.5965     -0.00000
      9       6.4776     -0.00000
     10       6.7116     -0.00000
     11       8.5281      0.00000
     12       9.0368      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0652      1.00000
      2      -4.9949      1.00000
      3      -1.7622      1.00000
      4       1.0766      1.00000
      5       2.3832     -0.00024
      6       3.2453     -0.00000
      7       3.8260     -0.00000
      8       5.5965     -0.00000
      9       6.4776     -0.00000
     10       6.7116     -0.00000
     11       8.5281      0.00000
     12       9.0368      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0652      1.00000
      2      -4.9949      1.00000
      3      -1.7622      1.00000
      4       1.0766      1.00000
      5       2.3832     -0.00024
      6       3.2453     -0.00000
      7       3.8260     -0.00000
      8       5.5965     -0.00000
      9       6.4776     -0.00000
     10       6.7116     -0.00000
     11       8.5281      0.00000
     12       9.0368      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8118      1.00000
      2      -2.7637      1.00000
      3      -2.0903      1.00000
      4      -0.1186      1.00000
      5       0.8044      1.00000
      6       2.8342     -0.00000
      7       3.7535     -0.00000
      8       4.5896     -0.00000
      9       5.4859     -0.00000
     10       6.9150     -0.00000
     11       8.3051      0.00000
     12       8.5684      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8118      1.00000
      2      -2.7637      1.00000
      3      -2.0903      1.00000
      4      -0.1186      1.00000
      5       0.8044      1.00000
      6       2.8342     -0.00000
      7       3.7535     -0.00000
      8       4.5896     -0.00000
      9       5.4859     -0.00000
     10       6.9150     -0.00000
     11       8.3051      0.00000
     12       8.5684      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8118      1.00000
      2      -2.7637      1.00000
      3      -2.0903      1.00000
      4      -0.1186      1.00000
      5       0.8044      1.00000
      6       2.8342     -0.00000
      7       3.7535     -0.00000
      8       4.5896     -0.00000
      9       5.4859     -0.00000
     10       6.9150     -0.00000
     11       8.3051      0.00000
     12       8.5684      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8118      1.00000
      2      -2.7637      1.00000
      3      -2.0903      1.00000
      4      -0.1186      1.00000
      5       0.8044      1.00000
      6       2.8342     -0.00000
      7       3.7535     -0.00000
      8       4.5896     -0.00000
      9       5.4859     -0.00000
     10       6.9150     -0.00000
     11       8.3051      0.00000
     12       8.5684      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8118      1.00000
      2      -2.7637      1.00000
      3      -2.0903      1.00000
      4      -0.1186      1.00000
      5       0.8044      1.00000
      6       2.8342     -0.00000
      7       3.7535     -0.00000
      8       4.5896     -0.00000
      9       5.4859     -0.00000
     10       6.9150     -0.00000
     11       8.3051      0.00000
     12       8.5684      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8118      1.00000
      2      -2.7637      1.00000
      3      -2.0903      1.00000
      4      -0.1186      1.00000
      5       0.8044      1.00000
      6       2.8342     -0.00000
      7       3.7535     -0.00000
      8       4.5896     -0.00000
      9       5.4859     -0.00000
     10       6.9150     -0.00000
     11       8.3051      0.00000
     12       8.5684      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0612      1.00000
      2      -2.9919      1.00000
      3      -0.1817      1.00000
      4       0.3133      1.00000
      5       0.8948      1.00000
      6       2.1445     -0.02178
      7       3.0345     -0.00000
      8       4.3378     -0.00000
      9       5.6214     -0.00000
     10       5.9290     -0.00000
     11       7.9819      0.00000
     12       9.0803      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0612      1.00000
      2      -2.9919      1.00000
      3      -0.1817      1.00000
      4       0.3133      1.00000
      5       0.8948      1.00000
      6       2.1445     -0.02178
      7       3.0345     -0.00000
      8       4.3378     -0.00000
      9       5.6214     -0.00000
     10       5.9290     -0.00000
     11       7.9819      0.00000
     12       9.0803      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0612      1.00000
      2      -2.9919      1.00000
      3      -0.1817      1.00000
      4       0.3133      1.00000
      5       0.8948      1.00000
      6       2.1445     -0.02178
      7       3.0345     -0.00000
      8       4.3378     -0.00000
      9       5.6214     -0.00000
     10       5.9290     -0.00000
     11       7.9819      0.00000
     12       9.0803      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.5913      1.00000
      2      -2.5494      1.00000
      3      -0.8757      1.00000
      4      -0.1636      1.00000
      5       0.1138      1.00000
      6       1.8854      0.23447
      7       3.2262     -0.00000
      8       3.2408     -0.00000
      9       5.5039     -0.00000
     10       6.5550     -0.00000
     11       6.5977     -0.00000
     12       8.7137      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5913      1.00000
      2      -2.5494      1.00000
      3      -0.8757      1.00000
      4      -0.1636      1.00000
      5       0.1138      1.00000
      6       1.8854      0.23447
      7       3.2262     -0.00000
      8       3.2408     -0.00000
      9       5.5039     -0.00000
     10       6.5550     -0.00000
     11       6.5977     -0.00000
     12       8.7137      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5913      1.00000
      2      -2.5494      1.00000
      3      -0.8757      1.00000
      4      -0.1636      1.00000
      5       0.1138      1.00000
      6       1.8854      0.23447
      7       3.2262     -0.00000
      8       3.2408     -0.00000
      9       5.5039     -0.00000
     10       6.5550     -0.00000
     11       6.5977     -0.00000
     12       8.7137      0.00000
 Fermi energy:         1.8179952677

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7982      1.00000
      2      -9.7629      1.00000
      3      -6.5257      1.00000
      4      -2.3588      1.00000
      5       2.3689     -0.00035
      6       4.8770     -0.00000
      7       5.2227     -0.00000
      8       9.1143      0.00000
      9       9.4141      0.00000
     10      14.9868      0.00000
     11      14.9892      0.00000
     12      15.1155      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5500      1.00000
      2      -9.5133      1.00000
      3      -6.2735      1.00000
      4      -2.1121      1.00000
      5       2.5805     -0.00000
      6       5.0805     -0.00000
      7       5.4248     -0.00000
      8       9.2814      0.00000
      9       9.6005      0.00000
     10      11.8096      0.00000
     11      13.1837      0.00000
     12      13.2701      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5500      1.00000
      2      -9.5133      1.00000
      3      -6.2735      1.00000
      4      -2.1121      1.00000
      5       2.5805     -0.00000
      6       5.0805     -0.00000
      7       5.4248     -0.00000
      8       9.2814      0.00000
      9       9.6005      0.00000
     10      11.8096      0.00000
     11      13.1837      0.00000
     12      13.2701      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5500      1.00000
      2      -9.5133      1.00000
      3      -6.2735      1.00000
      4      -2.1121      1.00000
      5       2.5805     -0.00000
      6       5.0805     -0.00000
      7       5.4248     -0.00000
      8       9.2814      0.00000
      9       9.6005      0.00000
     10      11.8096      0.00000
     11      13.1837      0.00000
     12      13.2701      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8049      1.00000
      2      -8.7635      1.00000
      3      -5.5154      1.00000
      4      -1.3688      1.00000
      5       3.2056     -0.00000
      6       5.6679     -0.00000
      7       6.0190     -0.00000
      8       7.9254      0.00000
      9       9.5219      0.00000
     10       9.9242      0.00000
     11      10.3234      0.00000
     12      11.6560      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8049      1.00000
      2      -8.7635      1.00000
      3      -5.5154      1.00000
      4      -1.3688      1.00000
      5       3.2056     -0.00000
      6       5.6679     -0.00000
      7       6.0190     -0.00000
      8       7.9254      0.00000
      9       9.5219      0.00000
     10       9.9242      0.00000
     11      10.3234      0.00000
     12      11.6560      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8049      1.00000
      2      -8.7635      1.00000
      3      -5.5154      1.00000
      4      -1.3688      1.00000
      5       3.2056     -0.00000
      6       5.6679     -0.00000
      7       6.0190     -0.00000
      8       7.9254      0.00000
      9       9.5219      0.00000
     10       9.9242      0.00000
     11      10.3234      0.00000
     12      11.6560      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5614      1.00000
      2      -7.5109      1.00000
      3      -4.2506      1.00000
      4      -0.1402      1.00000
      5       3.7652     -0.00000
      6       4.5864     -0.00000
      7       6.0145     -0.00000
      8       6.7783     -0.00000
      9       7.0840     -0.00000
     10       8.7767      0.00000
     11      10.4937      0.00000
     12      10.7950      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5614      1.00000
      2      -7.5109      1.00000
      3      -4.2506      1.00000
      4      -0.1402      1.00000
      5       3.7652     -0.00000
      6       4.5864     -0.00000
      7       6.0145     -0.00000
      8       6.7783     -0.00000
      9       7.0840     -0.00000
     10       8.7767      0.00000
     11      10.4937      0.00000
     12      10.7950      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5614      1.00000
      2      -7.5109      1.00000
      3      -4.2506      1.00000
      4      -0.1402      1.00000
      5       3.7652     -0.00000
      6       4.5864     -0.00000
      7       6.0145     -0.00000
      8       6.7783     -0.00000
      9       7.0840     -0.00000
     10       8.7767      0.00000
     11      10.4937      0.00000
     12      10.7950      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8156      1.00000
      2      -5.7536      1.00000
      3      -2.5079      1.00000
      4       0.3590      1.00000
      5       1.7308      0.83599
      6       2.5818     -0.00000
      7       5.5803     -0.00000
      8       5.8302     -0.00000
      9       8.1911      0.00000
     10       8.4521      0.00000
     11       9.1501      0.00000
     12       9.7106      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8156      1.00000
      2      -5.7536      1.00000
      3      -2.5079      1.00000
      4       0.3590      1.00000
      5       1.7308      0.83599
      6       2.5818     -0.00000
      7       5.5803     -0.00000
      8       5.8302     -0.00000
      9       8.1911      0.00000
     10       8.4521      0.00000
     11       9.1501      0.00000
     12       9.7106      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8156      1.00000
      2      -5.7536      1.00000
      3      -2.5079      1.00000
      4       0.3590      1.00000
      5       1.7308      0.83599
      6       2.5818     -0.00000
      7       5.5803     -0.00000
      8       5.8302     -0.00000
      9       8.1911      0.00000
     10       8.4521      0.00000
     11       9.1501      0.00000
     12       9.7106      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5633      1.00000
      2      -3.5203      1.00000
      3      -2.8292      1.00000
      4      -0.8558      1.00000
      5       0.1024      1.00000
      6       2.5764     -0.00000
      7       3.8549     -0.00000
      8       6.2249     -0.00000
      9       7.7720      0.00000
     10       9.3167      0.00000
     11       9.6127      0.00000
     12      10.9660      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5633      1.00000
      2      -3.5203      1.00000
      3      -2.8292      1.00000
      4      -0.8558      1.00000
      5       0.1024      1.00000
      6       2.5764     -0.00000
      7       3.8549     -0.00000
      8       6.2249     -0.00000
      9       7.7720      0.00000
     10       9.3167      0.00000
     11       9.6127      0.00000
     12      10.9660      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5633      1.00000
      2      -3.5203      1.00000
      3      -2.8292      1.00000
      4      -0.8558      1.00000
      5       0.1024      1.00000
      6       2.5764     -0.00000
      7       3.8549     -0.00000
      8       6.2249     -0.00000
      9       7.7720      0.00000
     10       9.3167      0.00000
     11       9.6127      0.00000
     12      10.9660      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0533      1.00000
      2      -9.0136      1.00000
      3      -5.7682      1.00000
      4      -1.6166      1.00000
      5       3.0002     -0.00000
      6       5.4812     -0.00000
      7       5.8255     -0.00000
      8       9.3829      0.00000
      9       9.7683      0.00000
     10      10.2608      0.00000
     11      10.2751      0.00000
     12      11.3807      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0533      1.00000
      2      -9.0136      1.00000
      3      -5.7682      1.00000
      4      -1.6166      1.00000
      5       3.0002     -0.00000
      6       5.4812     -0.00000
      7       5.8255     -0.00000
      8       9.3829      0.00000
      9       9.7683      0.00000
     10      10.2608      0.00000
     11      10.2751      0.00000
     12      11.3807      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0533      1.00000
      2      -9.0136      1.00000
      3      -5.7682      1.00000
      4      -1.6166      1.00000
      5       3.0002     -0.00000
      6       5.4812     -0.00000
      7       5.8255     -0.00000
      8       9.3829      0.00000
      9       9.7683      0.00000
     10      10.2608      0.00000
     11      10.2751      0.00000
     12      11.3807      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0591      1.00000
      2      -8.0121      1.00000
      3      -4.7557      1.00000
      4      -0.6253      1.00000
      5       3.7978     -0.00000
      6       5.8916     -0.00000
      7       6.4617     -0.00000
      8       6.7886     -0.00000
      9       7.9116      0.00000
     10       8.5030      0.00000
     11      10.1314      0.00000
     12      10.2302      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0591      1.00000
      2      -8.0121      1.00000
      3      -4.7557      1.00000
      4      -0.6253      1.00000
      5       3.7978     -0.00000
      6       5.8916     -0.00000
      7       6.4617     -0.00000
      8       6.7886     -0.00000
      9       7.9116      0.00000
     10       8.5030      0.00000
     11      10.1314      0.00000
     12      10.2302      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0591      1.00000
      2      -8.0121      1.00000
      3      -4.7557      1.00000
      4      -0.6253      1.00000
      5       3.7978     -0.00000
      6       5.8916     -0.00000
      7       6.4617     -0.00000
      8       6.7886     -0.00000
      9       7.9116      0.00000
     10       8.5030      0.00000
     11      10.1314      0.00000
     12      10.2302      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0591      1.00000
      2      -8.0121      1.00000
      3      -4.7557      1.00000
      4      -0.6253      1.00000
      5       3.7978     -0.00000
      6       5.8916     -0.00000
      7       6.4617     -0.00000
      8       6.7886     -0.00000
      9       7.9116      0.00000
     10       8.5030      0.00000
     11      10.1314      0.00000
     12      10.2302      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0591      1.00000
      2      -8.0121      1.00000
      3      -4.7557      1.00000
      4      -0.6253      1.00000
      5       3.7978     -0.00000
      6       5.8916     -0.00000
      7       6.4617     -0.00000
      8       6.7886     -0.00000
      9       7.9116      0.00000
     10       8.5030      0.00000
     11      10.1314      0.00000
     12      10.2302      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0591      1.00000
      2      -8.0121      1.00000
      3      -4.7557      1.00000
      4      -0.6253      1.00000
      5       3.7978     -0.00000
      6       5.8916     -0.00000
      7       6.4617     -0.00000
      8       6.7886     -0.00000
      9       7.9116      0.00000
     10       8.5030      0.00000
     11      10.1314      0.00000
     12      10.2302      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5645      1.00000
      2      -6.5059      1.00000
      3      -3.2430      1.00000
      4       0.7809      1.00000
      5       2.4722     -0.00002
      6       4.3439     -0.00000
      7       5.2516     -0.00000
      8       7.0478     -0.00000
      9       7.2797      0.00000
     10       7.8470      0.00000
     11       8.1230      0.00000
     12       9.2816      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5645      1.00000
      2      -6.5059      1.00000
      3      -3.2430      1.00000
      4       0.7809      1.00000
      5       2.4722     -0.00002
      6       4.3439     -0.00000
      7       5.2516     -0.00000
      8       7.0478     -0.00000
      9       7.2797      0.00000
     10       7.8470      0.00000
     11       8.1230      0.00000
     12       9.2816      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5645      1.00000
      2      -6.5059      1.00000
      3      -3.2430      1.00000
      4       0.7809      1.00000
      5       2.4722     -0.00002
      6       4.3439     -0.00000
      7       5.2516     -0.00000
      8       7.0478     -0.00000
      9       7.2797      0.00000
     10       7.8470      0.00000
     11       8.1229      0.00000
     12       9.2816      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5645      1.00000
      2      -6.5059      1.00000
      3      -3.2430      1.00000
      4       0.7809      1.00000
      5       2.4722     -0.00002
      6       4.3439     -0.00000
      7       5.2516     -0.00000
      8       7.0478     -0.00000
      9       7.2797      0.00000
     10       7.8470      0.00000
     11       8.1229      0.00000
     12       9.2816      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5645      1.00000
      2      -6.5059      1.00000
      3      -3.2430      1.00000
      4       0.7809      1.00000
      5       2.4722     -0.00002
      6       4.3439     -0.00000
      7       5.2516     -0.00000
      8       7.0478     -0.00000
      9       7.2797      0.00000
     10       7.8470      0.00000
     11       8.1230      0.00000
     12       9.2816      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5645      1.00000
      2      -6.5059      1.00000
      3      -3.2430      1.00000
      4       0.7809      1.00000
      5       2.4722     -0.00002
      6       4.3439     -0.00000
      7       5.2516     -0.00000
      8       7.0478     -0.00000
      9       7.2797      0.00000
     10       7.8470      0.00000
     11       8.1230      0.00000
     12       9.2816      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5648      1.00000
      2      -4.4990      1.00000
      3      -1.5128      1.00000
      4      -0.7892      1.00000
      5       1.1271      1.00001
      6       2.8710     -0.00000
      7       4.2329     -0.00000
      8       6.4659     -0.00000
      9       6.9709     -0.00000
     10       8.0635      0.00000
     11       8.6523      0.00000
     12       9.3503      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5648      1.00000
      2      -4.4990      1.00000
      3      -1.5128      1.00000
      4      -0.7892      1.00000
      5       1.1271      1.00001
      6       2.8710     -0.00000
      7       4.2329     -0.00000
      8       6.4659     -0.00000
      9       6.9709     -0.00000
     10       8.0635      0.00000
     11       8.6523      0.00000
     12       9.3503      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5648      1.00000
      2      -4.4990      1.00000
      3      -1.5128      1.00000
      4      -0.7892      1.00000
      5       1.1271      1.00001
      6       2.8710     -0.00000
      7       4.2329     -0.00000
      8       6.4659     -0.00000
      9       6.9709     -0.00000
     10       8.0635      0.00000
     11       8.6523      0.00000
     12       9.3503      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5648      1.00000
      2      -4.4990      1.00000
      3      -1.5128      1.00000
      4      -0.7892      1.00000
      5       1.1271      1.00001
      6       2.8710     -0.00000
      7       4.2329     -0.00000
      8       6.4659     -0.00000
      9       6.9709     -0.00000
     10       8.0635      0.00000
     11       8.6523      0.00000
     12       9.3503      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5648      1.00000
      2      -4.4990      1.00000
      3      -1.5128      1.00000
      4      -0.7892      1.00000
      5       1.1271      1.00001
      6       2.8710     -0.00000
      7       4.2329     -0.00000
      8       6.4659     -0.00000
      9       6.9709     -0.00000
     10       8.0635      0.00000
     11       8.6523      0.00000
     12       9.3503      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5648      1.00000
      2      -4.4990      1.00000
      3      -1.5128      1.00000
      4      -0.7892      1.00000
      5       1.1271      1.00001
      6       2.8710     -0.00000
      7       4.2329     -0.00000
      8       6.4659     -0.00000
      9       6.9709     -0.00000
     10       8.0635      0.00000
     11       8.6523      0.00000
     12       9.3503      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0751      1.00000
      2      -4.0558      1.00000
      3      -2.3197      1.00000
      4      -1.6360      1.00000
      5       1.2081      1.00007
      6       1.5828      1.03517
      7       5.1120     -0.00000
      8       5.1859     -0.00000
      9       6.5414     -0.00000
     10       8.2760      0.00000
     11       9.0235      0.00000
     12       9.3947      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0751      1.00000
      2      -4.0558      1.00000
      3      -2.3197      1.00000
      4      -1.6360      1.00000
      5       1.2081      1.00007
      6       1.5828      1.03517
      7       5.1120     -0.00000
      8       5.1859     -0.00000
      9       6.5414     -0.00000
     10       8.2760      0.00000
     11       9.0235      0.00000
     12       9.3947      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0751      1.00000
      2      -4.0558      1.00000
      3      -2.3197      1.00000
      4      -1.6360      1.00000
      5       1.2081      1.00007
      6       1.5828      1.03517
      7       5.1120     -0.00000
      8       5.1859     -0.00000
      9       6.5414     -0.00000
     10       8.2760      0.00000
     11       9.0235      0.00000
     12       9.3947      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8139      1.00000
      2      -6.7561      1.00000
      3      -3.4915      1.00000
      4       0.5897      1.00000
      5       4.3109     -0.00000
      6       4.6688     -0.00000
      7       5.4195     -0.00000
      8       6.2904     -0.00000
      9       7.0646     -0.00000
     10       7.4201      0.00000
     11       7.7233      0.00000
     12       9.6646      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.8139      1.00000
      2      -6.7561      1.00000
      3      -3.4915      1.00000
      4       0.5897      1.00000
      5       4.3109     -0.00000
      6       4.6688     -0.00000
      7       5.4195     -0.00000
      8       6.2904     -0.00000
      9       7.0646     -0.00000
     10       7.4201      0.00000
     11       7.7233      0.00000
     12       9.6646      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8139      1.00000
      2      -6.7561      1.00000
      3      -3.4915      1.00000
      4       0.5897      1.00000
      5       4.3109     -0.00000
      6       4.6688     -0.00000
      7       5.4195     -0.00000
      8       6.2904     -0.00000
      9       7.0646     -0.00000
     10       7.4201      0.00000
     11       7.7233      0.00000
     12       9.6646      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0652      1.00000
      2      -4.9949      1.00000
      3      -1.7622      1.00000
      4       1.0766      1.00000
      5       2.3832     -0.00024
      6       3.2453     -0.00000
      7       3.8260     -0.00000
      8       5.5965     -0.00000
      9       6.4776     -0.00000
     10       6.7116     -0.00000
     11       8.5281      0.00000
     12       9.0368      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0652      1.00000
      2      -4.9949      1.00000
      3      -1.7622      1.00000
      4       1.0766      1.00000
      5       2.3832     -0.00024
      6       3.2453     -0.00000
      7       3.8260     -0.00000
      8       5.5965     -0.00000
      9       6.4776     -0.00000
     10       6.7116     -0.00000
     11       8.5281      0.00000
     12       9.0368      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0652      1.00000
      2      -4.9949      1.00000
      3      -1.7622      1.00000
      4       1.0766      1.00000
      5       2.3832     -0.00024
      6       3.2453     -0.00000
      7       3.8260     -0.00000
      8       5.5965     -0.00000
      9       6.4776     -0.00000
     10       6.7116     -0.00000
     11       8.5281      0.00000
     12       9.0368      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0652      1.00000
      2      -4.9949      1.00000
      3      -1.7622      1.00000
      4       1.0766      1.00000
      5       2.3832     -0.00024
      6       3.2453     -0.00000
      7       3.8260     -0.00000
      8       5.5965     -0.00000
      9       6.4776     -0.00000
     10       6.7116     -0.00000
     11       8.5281      0.00000
     12       9.0368      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0652      1.00000
      2      -4.9949      1.00000
      3      -1.7622      1.00000
      4       1.0766      1.00000
      5       2.3832     -0.00024
      6       3.2453     -0.00000
      7       3.8260     -0.00000
      8       5.5965     -0.00000
      9       6.4776     -0.00000
     10       6.7116     -0.00000
     11       8.5281      0.00000
     12       9.0368      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0652      1.00000
      2      -4.9949      1.00000
      3      -1.7622      1.00000
      4       1.0766      1.00000
      5       2.3832     -0.00024
      6       3.2453     -0.00000
      7       3.8260     -0.00000
      8       5.5965     -0.00000
      9       6.4776     -0.00000
     10       6.7116     -0.00000
     11       8.5281      0.00000
     12       9.0368      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8118      1.00000
      2      -2.7637      1.00000
      3      -2.0903      1.00000
      4      -0.1186      1.00000
      5       0.8044      1.00000
      6       2.8342     -0.00000
      7       3.7535     -0.00000
      8       4.5896     -0.00000
      9       5.4859     -0.00000
     10       6.9150     -0.00000
     11       8.3051      0.00000
     12       8.5684      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8118      1.00000
      2      -2.7637      1.00000
      3      -2.0903      1.00000
      4      -0.1186      1.00000
      5       0.8044      1.00000
      6       2.8342     -0.00000
      7       3.7535     -0.00000
      8       4.5896     -0.00000
      9       5.4859     -0.00000
     10       6.9150     -0.00000
     11       8.3051      0.00000
     12       8.5684      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8118      1.00000
      2      -2.7637      1.00000
      3      -2.0903      1.00000
      4      -0.1186      1.00000
      5       0.8044      1.00000
      6       2.8342     -0.00000
      7       3.7535     -0.00000
      8       4.5896     -0.00000
      9       5.4859     -0.00000
     10       6.9150     -0.00000
     11       8.3051      0.00000
     12       8.5684      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8118      1.00000
      2      -2.7637      1.00000
      3      -2.0903      1.00000
      4      -0.1186      1.00000
      5       0.8044      1.00000
      6       2.8342     -0.00000
      7       3.7535     -0.00000
      8       4.5896     -0.00000
      9       5.4859     -0.00000
     10       6.9150     -0.00000
     11       8.3051      0.00000
     12       8.5684      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8118      1.00000
      2      -2.7637      1.00000
      3      -2.0903      1.00000
      4      -0.1186      1.00000
      5       0.8044      1.00000
      6       2.8342     -0.00000
      7       3.7535     -0.00000
      8       4.5896     -0.00000
      9       5.4859     -0.00000
     10       6.9150     -0.00000
     11       8.3051      0.00000
     12       8.5684      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8118      1.00000
      2      -2.7637      1.00000
      3      -2.0903      1.00000
      4      -0.1186      1.00000
      5       0.8044      1.00000
      6       2.8342     -0.00000
      7       3.7535     -0.00000
      8       4.5896     -0.00000
      9       5.4859     -0.00000
     10       6.9150     -0.00000
     11       8.3051      0.00000
     12       8.5684      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0612      1.00000
      2      -2.9919      1.00000
      3      -0.1817      1.00000
      4       0.3133      1.00000
      5       0.8948      1.00000
      6       2.1445     -0.02178
      7       3.0345     -0.00000
      8       4.3378     -0.00000
      9       5.6214     -0.00000
     10       5.9290     -0.00000
     11       7.9819      0.00000
     12       9.0803      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0612      1.00000
      2      -2.9919      1.00000
      3      -0.1817      1.00000
      4       0.3133      1.00000
      5       0.8948      1.00000
      6       2.1445     -0.02178
      7       3.0345     -0.00000
      8       4.3378     -0.00000
      9       5.6214     -0.00000
     10       5.9290     -0.00000
     11       7.9819      0.00000
     12       9.0803      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0612      1.00000
      2      -2.9919      1.00000
      3      -0.1817      1.00000
      4       0.3133      1.00000
      5       0.8948      1.00000
      6       2.1445     -0.02178
      7       3.0345     -0.00000
      8       4.3378     -0.00000
      9       5.6214     -0.00000
     10       5.9290     -0.00000
     11       7.9819      0.00000
     12       9.0803      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.5913      1.00000
      2      -2.5494      1.00000
      3      -0.8757      1.00000
      4      -0.1636      1.00000
      5       0.1138      1.00000
      6       1.8854      0.23447
      7       3.2262     -0.00000
      8       3.2408     -0.00000
      9       5.5039     -0.00000
     10       6.5550     -0.00000
     11       6.5977     -0.00000
     12       8.7137      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5913      1.00000
      2      -2.5494      1.00000
      3      -0.8757      1.00000
      4      -0.1636      1.00000
      5       0.1138      1.00000
      6       1.8854      0.23447
      7       3.2262     -0.00000
      8       3.2408     -0.00000
      9       5.5039     -0.00000
     10       6.5550     -0.00000
     11       6.5977     -0.00000
     12       8.7137      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5913      1.00000
      2      -2.5494      1.00000
      3      -0.8757      1.00000
      4      -0.1636      1.00000
      5       0.1138      1.00000
      6       1.8854      0.23447
      7       3.2262     -0.00000
      8       3.2408     -0.00000
      9       5.5039     -0.00000
     10       6.5550     -0.00000
     11       6.5977     -0.00000
     12       8.7137      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  -0.002  -0.000  -0.000  -0.006  -0.000
 13.851  23.642  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.472  -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   5.472
 -0.000  -0.000   5.472  -0.000   0.000  15.797  -0.000   0.000
 -0.006  -0.010  -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  15.797
 pseudopotential strength for first ion, spin component:           2
  8.113  13.851  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.851  23.642  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.472  -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   5.472
 -0.000  -0.000   5.472  -0.000   0.000  15.797  -0.000   0.000
 -0.006  -0.010  -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  15.797
 total augmentation occupancy for first ion, spin component:           1
117.392 -62.692  -0.000  -0.226  -0.000   0.000  -0.001   0.000
-62.692  33.481   0.000   0.111   0.000  -0.000   0.002  -0.000
 -0.000   0.000   2.070   0.000  -0.000  -0.322  -0.000   0.000
 -0.226   0.111   0.000   1.725  -0.000  -0.000  -0.265  -0.000
 -0.000   0.000  -0.000  -0.000   2.070   0.000  -0.000  -0.322
  0.000  -0.000  -0.322  -0.000   0.000   0.050   0.000  -0.000
 -0.001   0.002  -0.000  -0.265  -0.000   0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.322  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   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      0.0006: real time      0.0006
    FORHF :  cpu time     58.8975: real time     59.1236
    FORNL :  cpu time      0.0319: real time      0.0320
    FORCOR:  cpu time      1.0875: real time      1.0900
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.348E-06 0.135E-06 0.120E+03   -.945E-13 -.563E-13 -.119E+03   -.193E-06 -.653E-07 -.105E+01
   0.157E-06 -.712E-07 -.548E+00   0.141E-12 0.804E-13 0.473E+00   -.400E-06 -.637E-07 0.169E+00
   0.137E-06 -.248E-06 -.119E+03   -.437E-13 -.245E-13 0.118E+03   -.127E-06 0.265E-06 0.868E+00
 -----------------------------------------------------------------------------------------------
   0.132E-05 0.178E-06 0.241E-01   0.258E-14 -.536E-15 0.000E+00   -.721E-06 0.136E-06 -.140E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000000     -0.094012
      2.85746      1.64976      2.33309        -0.000000     -0.000000      0.086607
      0.00000      0.00000      4.70112         0.000000      0.000000      0.007405
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.010456


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.14942982 eV

  energy  without entropy=       -8.14820804  energy(sigma->0) =       -8.14902256
 
 d Force = 0.8419184E-03[-0.174E-03, 0.186E-02]  d Energy = 0.8643907E-03-0.225E-04
 d Force =-0.2780575E+01[-0.279E+01,-0.277E+01]  d Ewald  =-0.2780581E+01 0.542E-05


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


    POTLOK:  cpu time      1.0987: real time      1.1012


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




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


    WAVPRE:  cpu time      0.0025: real time      0.0646
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0274: real time      0.0275
    POTLOK:  cpu time      1.0984: real time      1.1009
    EDDIAG:  cpu time    103.3442: real time    103.7503
    CHARGE:  cpu time      0.0598: real time      0.0600
 writing wavefunctions
     LOOP+:  cpu time   1739.1039: real time   1746.0786


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


    POTLOK:  cpu time      0.3261: real time      0.3271
    SETDIJ:  cpu time      0.7722: real time      0.7736
    TRIAL :  cpu time    103.6784: real time    104.0707
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0600: real time      0.0602
    --------------------------------------------
      LOOP:  cpu time    104.8414: real time    105.3079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9056949E-03  (-0.6134768E-03)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033016 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.20339341
  -Hartree energ DENC   =      -323.36025578
  -exchange      EXHF   =        19.63938089
  -V(xc)+E(xc)   XCENC  =       -50.26382492
  PAW double counting   =     63152.42531135   -63091.85225313
  entropy T*S    EENTRO =        -0.00124407
  eigenvalues    EBANDS =       -32.16491190
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14851705 eV

  energy without entropy =       -8.14727298  energy(sigma->0) =       -8.14810236
  exchange ACFDT corr.  =        -0.00117286  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3273: real time      0.3284
    SETDIJ:  cpu time      0.7694: real time      0.7709
    TRIAL :  cpu time    103.6835: real time    104.0858
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0592: real time      0.0594
    --------------------------------------------
      LOOP:  cpu time    104.8415: real time    105.2465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5290944E-03  (-0.5934163E-03)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0032992 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.20339341
  -Hartree energ DENC   =      -323.24764628
  -exchange      EXHF   =        19.63820077
  -V(xc)+E(xc)   XCENC  =       -50.26422166
  PAW double counting   =     63150.57710333   -63090.00405912
  entropy T*S    EENTRO =        -0.00123315
  eigenvalues    EBANDS =       -32.27646874
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14904615 eV

  energy without entropy =       -8.14781300  energy(sigma->0) =       -8.14863510
  exchange ACFDT corr.  =        -0.00116810  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3278: real time      0.3288
    SETDIJ:  cpu time      0.7734: real time      0.7747
    TRIAL :  cpu time    103.5433: real time    103.9394
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0598: real time      0.0600
    --------------------------------------------
      LOOP:  cpu time    104.7063: real time    105.1052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4746165E-03  (-0.3618640E-03)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0032977 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.20339341
  -Hartree energ DENC   =      -323.13258747
  -exchange      EXHF   =        19.63691460
  -V(xc)+E(xc)   XCENC  =       -50.26465288
  PAW double counting   =     63151.52804586   -63090.95497373
  entropy T*S    EENTRO =        -0.00122484
  eigenvalues    EBANDS =       -32.39032362
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14952077 eV

  energy without entropy =       -8.14829593  energy(sigma->0) =       -8.14911249
  exchange ACFDT corr.  =        -0.00116249  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3283: real time      0.3294
    SETDIJ:  cpu time      0.7717: real time      0.7731
    TRIAL :  cpu time    103.4915: real time    103.8872
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0601: real time      0.0604
    --------------------------------------------
      LOOP:  cpu time    104.6536: real time    105.0519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2766862E-03  (-0.1815488E-03)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0032971 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.20339341
  -Hartree energ DENC   =      -323.07546014
  -exchange      EXHF   =        19.63613898
  -V(xc)+E(xc)   XCENC  =       -50.26492743
  PAW double counting   =     63157.01996764   -63096.44689862
  entropy T*S    EENTRO =        -0.00122050
  eigenvalues    EBANDS =       -32.44668266
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14979745 eV

  energy without entropy =       -8.14857695  energy(sigma->0) =       -8.14939062
  exchange ACFDT corr.  =        -0.00115837  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3273: real time      0.3284
    SETDIJ:  cpu time      0.7683: real time      0.7697
    TRIAL :  cpu time    103.4934: real time    103.8906
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0593: real time      0.0596
    --------------------------------------------
      LOOP:  cpu time    104.6502: real time    105.0502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1344650E-03  (-0.8435874E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0032966 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.20339341
  -Hartree energ DENC   =      -323.07644148
  -exchange      EXHF   =        19.63594338
  -V(xc)+E(xc)   XCENC  =       -50.26501643
  PAW double counting   =     63166.85992451   -63106.28693962
  entropy T*S    EENTRO =        -0.00121922
  eigenvalues    EBANDS =       -32.44547141
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14993192 eV

  energy without entropy =       -8.14871269  energy(sigma->0) =       -8.14952551
  exchange ACFDT corr.  =        -0.00115638  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3266: real time      0.3277
    SETDIJ:  cpu time      0.7688: real time      0.7702
    TRIAL :  cpu time    103.1190: real time    103.5111
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0596: real time      0.0598
    --------------------------------------------
      LOOP:  cpu time    104.2760: real time    104.6707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6134671E-04  (-0.3952603E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0032954 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.20339341
  -Hartree energ DENC   =      -323.10422136
  -exchange      EXHF   =        19.63609949
  -V(xc)+E(xc)   XCENC  =       -50.26498459
  PAW double counting   =     63178.85793523   -63118.28498349
  entropy T*S    EENTRO =        -0.00121929
  eigenvalues    EBANDS =       -32.41790895
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14999326 eV

  energy without entropy =       -8.14877398  energy(sigma->0) =       -8.14958683
  exchange ACFDT corr.  =        -0.00115596  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.3281: real time      0.3291
    SETDIJ:  cpu time      0.7685: real time      0.7698
    TRIAL :  cpu time    103.3662: real time    103.7608
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0594: real time      0.0596
    --------------------------------------------
      LOOP:  cpu time    104.5242: real time    104.9214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2941817E-04  (-0.2172860E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0032936 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.20339341
  -Hartree energ DENC   =      -323.12944412
  -exchange      EXHF   =        19.63633725
  -V(xc)+E(xc)   XCENC  =       -50.26491376
  PAW double counting   =     63191.16760039   -63130.59470357
  entropy T*S    EENTRO =        -0.00121933
  eigenvalues    EBANDS =       -32.39296921
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15002268 eV

  energy without entropy =       -8.14880335  energy(sigma->0) =       -8.14961624
  exchange ACFDT corr.  =        -0.00115615  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.3271: real time      0.3282
    SETDIJ:  cpu time      0.7710: real time      0.7724
    TRIAL :  cpu time    103.9031: real time    104.3033
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0602: real time      0.0604
    --------------------------------------------
      LOOP:  cpu time    105.0634: real time    105.4663

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1744470E-04  (-0.1415598E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0032912 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.20339341
  -Hartree energ DENC   =      -323.14059959
  -exchange      EXHF   =        19.63650043
  -V(xc)+E(xc)   XCENC  =       -50.26486020
  PAW double counting   =     63202.01103540   -63141.43814171
  entropy T*S    EENTRO =        -0.00121883
  eigenvalues    EBANDS =       -32.38204476
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15004013 eV

  energy without entropy =       -8.14882129  energy(sigma->0) =       -8.14963385
  exchange ACFDT corr.  =        -0.00115627  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.3266: real time      0.3277
    SETDIJ:  cpu time      0.7736: real time      0.7749
    TRIAL :  cpu time    103.9117: real time    104.3084
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0600: real time      0.0602
    --------------------------------------------
      LOOP:  cpu time    105.0739: real time    105.4732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1165200E-04  (-0.8669724E-05)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0032886 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.20339341
  -Hartree energ DENC   =      -323.13993699
  -exchange      EXHF   =        19.63655527
  -V(xc)+E(xc)   XCENC  =       -50.26484046
  PAW double counting   =     63211.35441510   -63150.78149673
  entropy T*S    EENTRO =        -0.00121785
  eigenvalues    EBANDS =       -32.38281876
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15005178 eV

  energy without entropy =       -8.14883392  energy(sigma->0) =       -8.14964583
  exchange ACFDT corr.  =        -0.00115608  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.3277: real time      0.3288
    SETDIJ:  cpu time      0.7706: real time      0.7719
    TRIAL :  cpu time    103.7740: real time    104.1744
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time    103.5223: real time    103.9289
    CHARGE:  cpu time      0.0593: real time      0.0596
    --------------------------------------------
      LOOP:  cpu time    208.4560: real time    209.2656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7020070E-05  (-0.4771127E-05)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0032860 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       156.20339341
  -Hartree energ DENC   =      -323.13453966
  -exchange      EXHF   =        19.63650109
  -V(xc)+E(xc)   XCENC  =       -50.26484469
  PAW double counting   =     63219.29310857   -63158.72019308
  entropy T*S    EENTRO =        -0.00121667
  eigenvalues    EBANDS =       -32.38820064
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15005880 eV

  energy without entropy =       -8.14884213  energy(sigma->0) =       -8.14965324
  exchange ACFDT corr.  =        -0.00115564  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0333


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2445       2 -71.1069       3 -71.2592
 
 
 
 E-fermi :   1.8210     XC(G=0):  -4.4028     alpha+bet : -7.1006

 Fermi energy:         1.8210098967

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7849      1.00000
      2      -9.7564      1.00000
      3      -6.5293      1.00000
      4      -2.3588      1.00000
      5       2.3618     -0.00044
      6       4.8733     -0.00000
      7       5.2193     -0.00000
      8       9.1089      0.00000
      9       9.4142      0.00000
     10      15.0008      0.00000
     11      15.0013      0.00000
     12      15.1271      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5367      1.00000
      2      -9.5068      1.00000
      3      -6.2770      1.00000
      4      -2.1121      1.00000
      5       2.5735     -0.00000
      6       5.0769     -0.00000
      7       5.4213     -0.00000
      8       9.2764      0.00000
      9       9.6007      0.00000
     10      11.8214      0.00000
     11      13.1966      0.00000
     12      13.2759      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5367      1.00000
      2      -9.5068      1.00000
      3      -6.2770      1.00000
      4      -2.1121      1.00000
      5       2.5735     -0.00000
      6       5.0769     -0.00000
      7       5.4213     -0.00000
      8       9.2764      0.00000
      9       9.6007      0.00000
     10      11.8214      0.00000
     11      13.1966      0.00000
     12      13.2759      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5367      1.00000
      2      -9.5068      1.00000
      3      -6.2770      1.00000
      4      -2.1121      1.00000
      5       2.5735     -0.00000
      6       5.0769     -0.00000
      7       5.4213     -0.00000
      8       9.2764      0.00000
      9       9.6007      0.00000
     10      11.8214      0.00000
     11      13.1966      0.00000
     12      13.2759      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7916      1.00000
      2      -8.7570      1.00000
      3      -5.5189      1.00000
      4      -1.3689      1.00000
      5       3.1989     -0.00000
      6       5.6646     -0.00000
      7       6.0159     -0.00000
      8       7.9371      0.00000
      9       9.5264      0.00000
     10       9.9197      0.00000
     11      10.3244      0.00000
     12      11.6689      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7916      1.00000
      2      -8.7570      1.00000
      3      -5.5189      1.00000
      4      -1.3689      1.00000
      5       3.1989     -0.00000
      6       5.6646     -0.00000
      7       6.0159     -0.00000
      8       7.9371      0.00000
      9       9.5264      0.00000
     10       9.9197      0.00000
     11      10.3244      0.00000
     12      11.6689      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7916      1.00000
      2      -8.7570      1.00000
      3      -5.5189      1.00000
      4      -1.3689      1.00000
      5       3.1989     -0.00000
      6       5.6646     -0.00000
      7       6.0159     -0.00000
      8       7.9371      0.00000
      9       9.5264      0.00000
     10       9.9197      0.00000
     11      10.3244      0.00000
     12      11.6689      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5481      1.00000
      2      -7.5044      1.00000
      3      -4.2541      1.00000
      4      -0.1403      1.00000
      5       3.7715     -0.00000
      6       4.5865     -0.00000
      7       6.0201     -0.00000
      8       6.7749     -0.00000
      9       7.0806     -0.00000
     10       8.7740      0.00000
     11      10.5068      0.00000
     12      10.7939      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5481      1.00000
      2      -7.5044      1.00000
      3      -4.2541      1.00000
      4      -0.1403      1.00000
      5       3.7715     -0.00000
      6       4.5865     -0.00000
      7       6.0201     -0.00000
      8       6.7749     -0.00000
      9       7.0806     -0.00000
     10       8.7740      0.00000
     11      10.5068      0.00000
     12      10.7939      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5481      1.00000
      2      -7.5044      1.00000
      3      -4.2541      1.00000
      4      -0.1403      1.00000
      5       3.7715     -0.00000
      6       4.5865     -0.00000
      7       6.0201     -0.00000
      8       6.7749     -0.00000
      9       7.0806     -0.00000
     10       8.7740      0.00000
     11      10.5068      0.00000
     12      10.7939      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8021      1.00000
      2      -5.7470      1.00000
      3      -2.5110      1.00000
      4       0.3709      1.00000
      5       1.7320      0.83775
      6       2.5877     -0.00000
      7       5.5770     -0.00000
      8       5.8233     -0.00000
      9       8.1880      0.00000
     10       8.4490      0.00000
     11       9.1509      0.00000
     12       9.7237      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8021      1.00000
      2      -5.7470      1.00000
      3      -2.5110      1.00000
      4       0.3709      1.00000
      5       1.7320      0.83775
      6       2.5877     -0.00000
      7       5.5770     -0.00000
      8       5.8233     -0.00000
      9       8.1880      0.00000
     10       8.4490      0.00000
     11       9.1509      0.00000
     12       9.7237      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8021      1.00000
      2      -5.7470      1.00000
      3      -2.5110      1.00000
      4       0.3709      1.00000
      5       1.7320      0.83775
      6       2.5877     -0.00000
      7       5.5770     -0.00000
      8       5.8233     -0.00000
      9       8.1880      0.00000
     10       8.4490      0.00000
     11       9.1509      0.00000
     12       9.7237      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5497      1.00000
      2      -3.5133      1.00000
      3      -2.8158      1.00000
      4      -0.8513      1.00000
      5       0.1006      1.00000
      6       2.5732     -0.00000
      7       3.8541     -0.00000
      8       6.2240     -0.00000
      9       7.7669      0.00000
     10       9.3297      0.00000
     11       9.6127      0.00000
     12      10.9726      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5497      1.00000
      2      -3.5133      1.00000
      3      -2.8158      1.00000
      4      -0.8513      1.00000
      5       0.1006      1.00000
      6       2.5732     -0.00000
      7       3.8541     -0.00000
      8       6.2240     -0.00000
      9       7.7669      0.00000
     10       9.3297      0.00000
     11       9.6128      0.00000
     12      10.9726      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5497      1.00000
      2      -3.5133      1.00000
      3      -2.8158      1.00000
      4      -0.8513      1.00000
      5       0.1006      1.00000
      6       2.5732     -0.00000
      7       3.8541     -0.00000
      8       6.2240     -0.00000
      9       7.7669      0.00000
     10       9.3297      0.00000
     11       9.6127      0.00000
     12      10.9726      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0401      1.00000
      2      -9.0071      1.00000
      3      -5.7718      1.00000
      4      -1.6167      1.00000
      5       2.9933     -0.00000
      6       5.4776     -0.00000
      7       5.8222     -0.00000
      8       9.3855      0.00000
      9       9.7744      0.00000
     10      10.2668      0.00000
     11      10.2791      0.00000
     12      11.3875      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0401      1.00000
      2      -9.0071      1.00000
      3      -5.7718      1.00000
      4      -1.6167      1.00000
      5       2.9933     -0.00000
      6       5.4776     -0.00000
      7       5.8222     -0.00000
      8       9.3855      0.00000
      9       9.7744      0.00000
     10      10.2668      0.00000
     11      10.2791      0.00000
     12      11.3875      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0401      1.00000
      2      -9.0071      1.00000
      3      -5.7718      1.00000
      4      -1.6167      1.00000
      5       2.9933     -0.00000
      6       5.4776     -0.00000
      7       5.8222     -0.00000
      8       9.3855      0.00000
      9       9.7744      0.00000
     10      10.2668      0.00000
     11      10.2791      0.00000
     12      11.3875      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0458      1.00000
      2      -8.0056      1.00000
      3      -4.7593      1.00000
      4      -0.6254      1.00000
      5       3.7920     -0.00000
      6       5.8978     -0.00000
      7       6.4610     -0.00000
      8       6.7887     -0.00000
      9       7.9176      0.00000
     10       8.5146      0.00000
     11      10.1348      0.00000
     12      10.2265      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0458      1.00000
      2      -8.0056      1.00000
      3      -4.7593      1.00000
      4      -0.6254      1.00000
      5       3.7920     -0.00000
      6       5.8978     -0.00000
      7       6.4610     -0.00000
      8       6.7887     -0.00000
      9       7.9176      0.00000
     10       8.5146      0.00000
     11      10.1348      0.00000
     12      10.2265      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0458      1.00000
      2      -8.0056      1.00000
      3      -4.7593      1.00000
      4      -0.6254      1.00000
      5       3.7920     -0.00000
      6       5.8978     -0.00000
      7       6.4610     -0.00000
      8       6.7887     -0.00000
      9       7.9176      0.00000
     10       8.5146      0.00000
     11      10.1348      0.00000
     12      10.2265      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0458      1.00000
      2      -8.0056      1.00000
      3      -4.7593      1.00000
      4      -0.6254      1.00000
      5       3.7920     -0.00000
      6       5.8978     -0.00000
      7       6.4610     -0.00000
      8       6.7887     -0.00000
      9       7.9176      0.00000
     10       8.5146      0.00000
     11      10.1348      0.00000
     12      10.2265      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0458      1.00000
      2      -8.0056      1.00000
      3      -4.7593      1.00000
      4      -0.6254      1.00000
      5       3.7920     -0.00000
      6       5.8978     -0.00000
      7       6.4610     -0.00000
      8       6.7887     -0.00000
      9       7.9176      0.00000
     10       8.5146      0.00000
     11      10.1348      0.00000
     12      10.2265      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0458      1.00000
      2      -8.0056      1.00000
      3      -4.7593      1.00000
      4      -0.6254      1.00000
      5       3.7920     -0.00000
      6       5.8978     -0.00000
      7       6.4610     -0.00000
      8       6.7887     -0.00000
      9       7.9176      0.00000
     10       8.5146      0.00000
     11      10.1348      0.00000
     12      10.2265      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5511      1.00000
      2      -6.4993      1.00000
      3      -3.2465      1.00000
      4       0.7817      1.00000
      5       2.4842     -0.00001
      6       4.3497     -0.00000
      7       5.2461     -0.00000
      8       7.0522     -0.00000
      9       7.2787     -0.00000
     10       7.8439      0.00000
     11       8.1245      0.00000
     12       9.2864      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5511      1.00000
      2      -6.4993      1.00000
      3      -3.2465      1.00000
      4       0.7817      1.00000
      5       2.4842     -0.00001
      6       4.3497     -0.00000
      7       5.2461     -0.00000
      8       7.0522     -0.00000
      9       7.2787     -0.00000
     10       7.8439      0.00000
     11       8.1245      0.00000
     12       9.2864      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5511      1.00000
      2      -6.4993      1.00000
      3      -3.2465      1.00000
      4       0.7817      1.00000
      5       2.4842     -0.00001
      6       4.3497     -0.00000
      7       5.2461     -0.00000
      8       7.0522     -0.00000
      9       7.2787     -0.00000
     10       7.8439      0.00000
     11       8.1245      0.00000
     12       9.2864      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5511      1.00000
      2      -6.4993      1.00000
      3      -3.2465      1.00000
      4       0.7817      1.00000
      5       2.4842     -0.00001
      6       4.3497     -0.00000
      7       5.2461     -0.00000
      8       7.0522     -0.00000
      9       7.2787     -0.00000
     10       7.8439      0.00000
     11       8.1245      0.00000
     12       9.2864      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5511      1.00000
      2      -6.4993      1.00000
      3      -3.2465      1.00000
      4       0.7817      1.00000
      5       2.4842     -0.00001
      6       4.3497     -0.00000
      7       5.2461     -0.00000
      8       7.0522     -0.00000
      9       7.2787     -0.00000
     10       7.8439      0.00000
     11       8.1245      0.00000
     12       9.2864      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5511      1.00000
      2      -6.4993      1.00000
      3      -3.2465      1.00000
      4       0.7817      1.00000
      5       2.4842     -0.00001
      6       4.3497     -0.00000
      7       5.2461     -0.00000
      8       7.0522     -0.00000
      9       7.2787     -0.00000
     10       7.8439      0.00000
     11       8.1245      0.00000
     12       9.2864      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5512      1.00000
      2      -4.4923      1.00000
      3      -1.5088      1.00000
      4      -0.7829      1.00000
      5       1.1330      1.00001
      6       2.8711     -0.00000
      7       4.2296     -0.00000
      8       6.4701     -0.00000
      9       6.9720     -0.00000
     10       8.0629      0.00000
     11       8.6572      0.00000
     12       9.3476      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5512      1.00000
      2      -4.4923      1.00000
      3      -1.5088      1.00000
      4      -0.7829      1.00000
      5       1.1330      1.00001
      6       2.8711     -0.00000
      7       4.2296     -0.00000
      8       6.4701     -0.00000
      9       6.9720     -0.00000
     10       8.0629      0.00000
     11       8.6572      0.00000
     12       9.3476      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5512      1.00000
      2      -4.4923      1.00000
      3      -1.5088      1.00000
      4      -0.7829      1.00000
      5       1.1330      1.00001
      6       2.8711     -0.00000
      7       4.2296     -0.00000
      8       6.4701     -0.00000
      9       6.9720     -0.00000
     10       8.0629      0.00000
     11       8.6572      0.00000
     12       9.3476      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5512      1.00000
      2      -4.4923      1.00000
      3      -1.5088      1.00000
      4      -0.7829      1.00000
      5       1.1330      1.00001
      6       2.8711     -0.00000
      7       4.2296     -0.00000
      8       6.4701     -0.00000
      9       6.9720     -0.00000
     10       8.0629      0.00000
     11       8.6572      0.00000
     12       9.3476      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5512      1.00000
      2      -4.4923      1.00000
      3      -1.5088      1.00000
      4      -0.7829      1.00000
      5       1.1330      1.00001
      6       2.8711     -0.00000
      7       4.2296     -0.00000
      8       6.4701     -0.00000
      9       6.9720     -0.00000
     10       8.0629      0.00000
     11       8.6572      0.00000
     12       9.3476      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5512      1.00000
      2      -4.4923      1.00000
      3      -1.5088      1.00000
      4      -0.7829      1.00000
      5       1.1330      1.00001
      6       2.8711     -0.00000
      7       4.2296     -0.00000
      8       6.4701     -0.00000
      9       6.9720     -0.00000
     10       8.0629      0.00000
     11       8.6572      0.00000
     12       9.3476      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0594      1.00000
      2      -4.0442      1.00000
      3      -2.3122      1.00000
      4      -1.6305      1.00000
      5       1.2047      1.00006
      6       1.5794      1.03541
      7       5.1131     -0.00000
      8       5.1845     -0.00000
      9       6.5525     -0.00000
     10       8.2799      0.00000
     11       9.0175      0.00000
     12       9.3901      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0594      1.00000
      2      -4.0442      1.00000
      3      -2.3122      1.00000
      4      -1.6305      1.00000
      5       1.2047      1.00006
      6       1.5794      1.03541
      7       5.1131     -0.00000
      8       5.1845     -0.00000
      9       6.5525     -0.00000
     10       8.2799      0.00000
     11       9.0175      0.00000
     12       9.3901      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0594      1.00000
      2      -4.0442      1.00000
      3      -2.3122      1.00000
      4      -1.6305      1.00000
      5       1.2047      1.00006
      6       1.5794      1.03541
      7       5.1131     -0.00000
      8       5.1845     -0.00000
      9       6.5525     -0.00000
     10       8.2799      0.00000
     11       9.0175      0.00000
     12       9.3901      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8005      1.00000
      2      -6.7496      1.00000
      3      -3.4951      1.00000
      4       0.5898      1.00000
      5       4.3164     -0.00000
      6       4.6813     -0.00000
      7       5.4208     -0.00000
      8       6.2974     -0.00000
      9       7.0689     -0.00000
     10       7.4165      0.00000
     11       7.7194      0.00000
     12       9.6569      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.8005      1.00000
      2      -6.7496      1.00000
      3      -3.4951      1.00000
      4       0.5898      1.00000
      5       4.3164     -0.00000
      6       4.6813     -0.00000
      7       5.4208     -0.00000
      8       6.2974     -0.00000
      9       7.0689     -0.00000
     10       7.4165      0.00000
     11       7.7194      0.00000
     12       9.6605      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8005      1.00000
      2      -6.7496      1.00000
      3      -3.4951      1.00000
      4       0.5898      1.00000
      5       4.3164     -0.00000
      6       4.6813     -0.00000
      7       5.4208     -0.00000
      8       6.2974     -0.00000
      9       7.0689     -0.00000
     10       7.4165      0.00000
     11       7.7194      0.00000
     12       9.6602      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0517      1.00000
      2      -4.9882      1.00000
      3      -1.7651      1.00000
      4       1.0885      1.00000
      5       2.3852     -0.00024
      6       3.2517     -0.00000
      7       3.8374     -0.00000
      8       5.6004     -0.00000
      9       6.4742     -0.00000
     10       6.7060     -0.00000
     11       8.5239      0.00000
     12       9.0324      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0517      1.00000
      2      -4.9882      1.00000
      3      -1.7651      1.00000
      4       1.0885      1.00000
      5       2.3852     -0.00024
      6       3.2517     -0.00000
      7       3.8374     -0.00000
      8       5.6004     -0.00000
      9       6.4742     -0.00000
     10       6.7060     -0.00000
     11       8.5239      0.00000
     12       9.0324      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0517      1.00000
      2      -4.9882      1.00000
      3      -1.7651      1.00000
      4       1.0885      1.00000
      5       2.3852     -0.00024
      6       3.2517     -0.00000
      7       3.8374     -0.00000
      8       5.6004     -0.00000
      9       6.4742     -0.00000
     10       6.7060     -0.00000
     11       8.5239      0.00000
     12       9.0324      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0517      1.00000
      2      -4.9882      1.00000
      3      -1.7651      1.00000
      4       1.0885      1.00000
      5       2.3852     -0.00024
      6       3.2517     -0.00000
      7       3.8374     -0.00000
      8       5.6004     -0.00000
      9       6.4742     -0.00000
     10       6.7060     -0.00000
     11       8.5239      0.00000
     12       9.0324      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0517      1.00000
      2      -4.9882      1.00000
      3      -1.7651      1.00000
      4       1.0885      1.00000
      5       2.3852     -0.00024
      6       3.2517     -0.00000
      7       3.8374     -0.00000
      8       5.6004     -0.00000
      9       6.4742     -0.00000
     10       6.7060     -0.00000
     11       8.5239      0.00000
     12       9.0324      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0517      1.00000
      2      -4.9882      1.00000
      3      -1.7651      1.00000
      4       1.0885      1.00000
      5       2.3852     -0.00024
      6       3.2517     -0.00000
      7       3.8374     -0.00000
      8       5.6004     -0.00000
      9       6.4742     -0.00000
     10       6.7060     -0.00000
     11       8.5239      0.00000
     12       9.0324      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7981      1.00000
      2      -2.7566      1.00000
      3      -2.0770      1.00000
      4      -0.1141      1.00000
      5       0.8033      1.00000
      6       2.8399     -0.00000
      7       3.7565     -0.00000
      8       4.5900     -0.00000
      9       5.4908     -0.00000
     10       6.9139     -0.00000
     11       8.3006      0.00000
     12       8.5620      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7981      1.00000
      2      -2.7566      1.00000
      3      -2.0770      1.00000
      4      -0.1141      1.00000
      5       0.8033      1.00000
      6       2.8399     -0.00000
      7       3.7565     -0.00000
      8       4.5900     -0.00000
      9       5.4908     -0.00000
     10       6.9139     -0.00000
     11       8.3006      0.00000
     12       8.5620      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7981      1.00000
      2      -2.7566      1.00000
      3      -2.0770      1.00000
      4      -0.1141      1.00000
      5       0.8033      1.00000
      6       2.8399     -0.00000
      7       3.7565     -0.00000
      8       4.5900     -0.00000
      9       5.4908     -0.00000
     10       6.9139     -0.00000
     11       8.3006      0.00000
     12       8.5620      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7981      1.00000
      2      -2.7566      1.00000
      3      -2.0770      1.00000
      4      -0.1141      1.00000
      5       0.8033      1.00000
      6       2.8399     -0.00000
      7       3.7565     -0.00000
      8       4.5900     -0.00000
      9       5.4908     -0.00000
     10       6.9139     -0.00000
     11       8.3006      0.00000
     12       8.5620      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7981      1.00000
      2      -2.7566      1.00000
      3      -2.0770      1.00000
      4      -0.1141      1.00000
      5       0.8033      1.00000
      6       2.8399     -0.00000
      7       3.7565     -0.00000
      8       4.5900     -0.00000
      9       5.4908     -0.00000
     10       6.9139     -0.00000
     11       8.3006      0.00000
     12       8.5620      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7981      1.00000
      2      -2.7566      1.00000
      3      -2.0770      1.00000
      4      -0.1141      1.00000
      5       0.8033      1.00000
      6       2.8399     -0.00000
      7       3.7565     -0.00000
      8       4.5900     -0.00000
      9       5.4908     -0.00000
     10       6.9139     -0.00000
     11       8.3006      0.00000
     12       8.5620      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0476      1.00000
      2      -2.9850      1.00000
      3      -0.1767      1.00000
      4       0.3265      1.00000
      5       0.9006      1.00000
      6       2.1515     -0.02067
      7       3.0390     -0.00000
      8       4.3377     -0.00000
      9       5.6176     -0.00000
     10       5.9248     -0.00000
     11       7.9753      0.00000
     12       9.0783      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0476      1.00000
      2      -2.9850      1.00000
      3      -0.1767      1.00000
      4       0.3265      1.00000
      5       0.9006      1.00000
      6       2.1515     -0.02067
      7       3.0390     -0.00000
      8       4.3377     -0.00000
      9       5.6176     -0.00000
     10       5.9248     -0.00000
     11       7.9753      0.00000
     12       9.0783      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0476      1.00000
      2      -2.9850      1.00000
      3      -0.1767      1.00000
      4       0.3265      1.00000
      5       0.9006      1.00000
      6       2.1515     -0.02067
      7       3.0390     -0.00000
      8       4.3377     -0.00000
      9       5.6176     -0.00000
     10       5.9248     -0.00000
     11       7.9753      0.00000
     12       9.0783      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.5768      1.00000
      2      -2.5365      1.00000
      3      -0.8678      1.00000
      4      -0.1569      1.00000
      5       0.1259      1.00000
      6       1.8887      0.23136
      7       3.2241     -0.00000
      8       3.2381     -0.00000
      9       5.5005     -0.00000
     10       6.5537     -0.00000
     11       6.5967     -0.00000
     12       8.7114      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5768      1.00000
      2      -2.5365      1.00000
      3      -0.8678      1.00000
      4      -0.1569      1.00000
      5       0.1259      1.00000
      6       1.8887      0.23136
      7       3.2241     -0.00000
      8       3.2381     -0.00000
      9       5.5005     -0.00000
     10       6.5537     -0.00000
     11       6.5967     -0.00000
     12       8.7114      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5768      1.00000
      2      -2.5365      1.00000
      3      -0.8678      1.00000
      4      -0.1569      1.00000
      5       0.1259      1.00000
      6       1.8887      0.23136
      7       3.2241     -0.00000
      8       3.2381     -0.00000
      9       5.5005     -0.00000
     10       6.5537     -0.00000
     11       6.5967     -0.00000
     12       8.7114      0.00000
 Fermi energy:         1.8210098967

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7849      1.00000
      2      -9.7564      1.00000
      3      -6.5293      1.00000
      4      -2.3588      1.00000
      5       2.3618     -0.00044
      6       4.8733     -0.00000
      7       5.2193     -0.00000
      8       9.1089      0.00000
      9       9.4142      0.00000
     10      15.0008      0.00000
     11      15.0020      0.00000
     12      15.1271      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5367      1.00000
      2      -9.5068      1.00000
      3      -6.2770      1.00000
      4      -2.1121      1.00000
      5       2.5735     -0.00000
      6       5.0769     -0.00000
      7       5.4213     -0.00000
      8       9.2764      0.00000
      9       9.6007      0.00000
     10      11.8214      0.00000
     11      13.1966      0.00000
     12      13.2759      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5367      1.00000
      2      -9.5068      1.00000
      3      -6.2770      1.00000
      4      -2.1121      1.00000
      5       2.5735     -0.00000
      6       5.0769     -0.00000
      7       5.4213     -0.00000
      8       9.2764      0.00000
      9       9.6007      0.00000
     10      11.8214      0.00000
     11      13.1966      0.00000
     12      13.2759      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5367      1.00000
      2      -9.5068      1.00000
      3      -6.2770      1.00000
      4      -2.1121      1.00000
      5       2.5735     -0.00000
      6       5.0769     -0.00000
      7       5.4213     -0.00000
      8       9.2764      0.00000
      9       9.6007      0.00000
     10      11.8214      0.00000
     11      13.1966      0.00000
     12      13.2759      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7916      1.00000
      2      -8.7570      1.00000
      3      -5.5189      1.00000
      4      -1.3689      1.00000
      5       3.1989     -0.00000
      6       5.6646     -0.00000
      7       6.0159     -0.00000
      8       7.9371      0.00000
      9       9.5264      0.00000
     10       9.9197      0.00000
     11      10.3244      0.00000
     12      11.6689      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7916      1.00000
      2      -8.7570      1.00000
      3      -5.5189      1.00000
      4      -1.3689      1.00000
      5       3.1989     -0.00000
      6       5.6646     -0.00000
      7       6.0159     -0.00000
      8       7.9371      0.00000
      9       9.5264      0.00000
     10       9.9197      0.00000
     11      10.3244      0.00000
     12      11.6689      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7916      1.00000
      2      -8.7570      1.00000
      3      -5.5189      1.00000
      4      -1.3689      1.00000
      5       3.1989     -0.00000
      6       5.6646     -0.00000
      7       6.0159     -0.00000
      8       7.9371      0.00000
      9       9.5264      0.00000
     10       9.9197      0.00000
     11      10.3244      0.00000
     12      11.6689      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5481      1.00000
      2      -7.5044      1.00000
      3      -4.2541      1.00000
      4      -0.1403      1.00000
      5       3.7715     -0.00000
      6       4.5865     -0.00000
      7       6.0201     -0.00000
      8       6.7749     -0.00000
      9       7.0806     -0.00000
     10       8.7740      0.00000
     11      10.5068      0.00000
     12      10.7939      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5481      1.00000
      2      -7.5044      1.00000
      3      -4.2541      1.00000
      4      -0.1403      1.00000
      5       3.7715     -0.00000
      6       4.5865     -0.00000
      7       6.0201     -0.00000
      8       6.7749     -0.00000
      9       7.0806     -0.00000
     10       8.7740      0.00000
     11      10.5068      0.00000
     12      10.7939      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5481      1.00000
      2      -7.5044      1.00000
      3      -4.2541      1.00000
      4      -0.1403      1.00000
      5       3.7715     -0.00000
      6       4.5865     -0.00000
      7       6.0201     -0.00000
      8       6.7749     -0.00000
      9       7.0806     -0.00000
     10       8.7740      0.00000
     11      10.5068      0.00000
     12      10.7939      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8021      1.00000
      2      -5.7470      1.00000
      3      -2.5110      1.00000
      4       0.3709      1.00000
      5       1.7320      0.83775
      6       2.5877     -0.00000
      7       5.5770     -0.00000
      8       5.8233     -0.00000
      9       8.1880      0.00000
     10       8.4490      0.00000
     11       9.1509      0.00000
     12       9.7237      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8021      1.00000
      2      -5.7470      1.00000
      3      -2.5110      1.00000
      4       0.3709      1.00000
      5       1.7320      0.83775
      6       2.5877     -0.00000
      7       5.5770     -0.00000
      8       5.8233     -0.00000
      9       8.1880      0.00000
     10       8.4490      0.00000
     11       9.1509      0.00000
     12       9.7237      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8021      1.00000
      2      -5.7470      1.00000
      3      -2.5110      1.00000
      4       0.3709      1.00000
      5       1.7320      0.83775
      6       2.5877     -0.00000
      7       5.5770     -0.00000
      8       5.8233     -0.00000
      9       8.1880      0.00000
     10       8.4490      0.00000
     11       9.1509      0.00000
     12       9.7237      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5497      1.00000
      2      -3.5133      1.00000
      3      -2.8158      1.00000
      4      -0.8513      1.00000
      5       0.1006      1.00000
      6       2.5732     -0.00000
      7       3.8541     -0.00000
      8       6.2240     -0.00000
      9       7.7669      0.00000
     10       9.3297      0.00000
     11       9.6127      0.00000
     12      10.9726      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5497      1.00000
      2      -3.5133      1.00000
      3      -2.8158      1.00000
      4      -0.8513      1.00000
      5       0.1006      1.00000
      6       2.5732     -0.00000
      7       3.8541     -0.00000
      8       6.2240     -0.00000
      9       7.7669      0.00000
     10       9.3297      0.00000
     11       9.6128      0.00000
     12      10.9726      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5497      1.00000
      2      -3.5133      1.00000
      3      -2.8158      1.00000
      4      -0.8513      1.00000
      5       0.1006      1.00000
      6       2.5732     -0.00000
      7       3.8541     -0.00000
      8       6.2240     -0.00000
      9       7.7669      0.00000
     10       9.3297      0.00000
     11       9.6127      0.00000
     12      10.9726      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0401      1.00000
      2      -9.0071      1.00000
      3      -5.7718      1.00000
      4      -1.6167      1.00000
      5       2.9933     -0.00000
      6       5.4776     -0.00000
      7       5.8222     -0.00000
      8       9.3855      0.00000
      9       9.7744      0.00000
     10      10.2668      0.00000
     11      10.2791      0.00000
     12      11.3875      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0401      1.00000
      2      -9.0071      1.00000
      3      -5.7718      1.00000
      4      -1.6167      1.00000
      5       2.9933     -0.00000
      6       5.4776     -0.00000
      7       5.8222     -0.00000
      8       9.3855      0.00000
      9       9.7744      0.00000
     10      10.2668      0.00000
     11      10.2791      0.00000
     12      11.3875      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0401      1.00000
      2      -9.0071      1.00000
      3      -5.7718      1.00000
      4      -1.6167      1.00000
      5       2.9933     -0.00000
      6       5.4776     -0.00000
      7       5.8222     -0.00000
      8       9.3855      0.00000
      9       9.7744      0.00000
     10      10.2668      0.00000
     11      10.2791      0.00000
     12      11.3875      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0458      1.00000
      2      -8.0056      1.00000
      3      -4.7593      1.00000
      4      -0.6254      1.00000
      5       3.7920     -0.00000
      6       5.8978     -0.00000
      7       6.4610     -0.00000
      8       6.7887     -0.00000
      9       7.9176      0.00000
     10       8.5146      0.00000
     11      10.1348      0.00000
     12      10.2265      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0458      1.00000
      2      -8.0056      1.00000
      3      -4.7593      1.00000
      4      -0.6254      1.00000
      5       3.7920     -0.00000
      6       5.8978     -0.00000
      7       6.4610     -0.00000
      8       6.7887     -0.00000
      9       7.9176      0.00000
     10       8.5146      0.00000
     11      10.1348      0.00000
     12      10.2265      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0458      1.00000
      2      -8.0056      1.00000
      3      -4.7593      1.00000
      4      -0.6254      1.00000
      5       3.7920     -0.00000
      6       5.8978     -0.00000
      7       6.4610     -0.00000
      8       6.7887     -0.00000
      9       7.9176      0.00000
     10       8.5146      0.00000
     11      10.1348      0.00000
     12      10.2265      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0458      1.00000
      2      -8.0056      1.00000
      3      -4.7593      1.00000
      4      -0.6254      1.00000
      5       3.7920     -0.00000
      6       5.8978     -0.00000
      7       6.4610     -0.00000
      8       6.7887     -0.00000
      9       7.9176      0.00000
     10       8.5146      0.00000
     11      10.1348      0.00000
     12      10.2265      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0458      1.00000
      2      -8.0056      1.00000
      3      -4.7593      1.00000
      4      -0.6254      1.00000
      5       3.7920     -0.00000
      6       5.8978     -0.00000
      7       6.4610     -0.00000
      8       6.7887     -0.00000
      9       7.9176      0.00000
     10       8.5146      0.00000
     11      10.1348      0.00000
     12      10.2265      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0458      1.00000
      2      -8.0056      1.00000
      3      -4.7593      1.00000
      4      -0.6254      1.00000
      5       3.7920     -0.00000
      6       5.8978     -0.00000
      7       6.4610     -0.00000
      8       6.7887     -0.00000
      9       7.9176      0.00000
     10       8.5146      0.00000
     11      10.1348      0.00000
     12      10.2265      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5511      1.00000
      2      -6.4993      1.00000
      3      -3.2465      1.00000
      4       0.7817      1.00000
      5       2.4842     -0.00001
      6       4.3497     -0.00000
      7       5.2461     -0.00000
      8       7.0522     -0.00000
      9       7.2787     -0.00000
     10       7.8439      0.00000
     11       8.1245      0.00000
     12       9.2864      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5511      1.00000
      2      -6.4993      1.00000
      3      -3.2465      1.00000
      4       0.7817      1.00000
      5       2.4842     -0.00001
      6       4.3497     -0.00000
      7       5.2461     -0.00000
      8       7.0522     -0.00000
      9       7.2787     -0.00000
     10       7.8439      0.00000
     11       8.1245      0.00000
     12       9.2864      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5511      1.00000
      2      -6.4993      1.00000
      3      -3.2465      1.00000
      4       0.7817      1.00000
      5       2.4842     -0.00001
      6       4.3497     -0.00000
      7       5.2461     -0.00000
      8       7.0522     -0.00000
      9       7.2787     -0.00000
     10       7.8439      0.00000
     11       8.1245      0.00000
     12       9.2864      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5511      1.00000
      2      -6.4993      1.00000
      3      -3.2465      1.00000
      4       0.7817      1.00000
      5       2.4842     -0.00001
      6       4.3497     -0.00000
      7       5.2461     -0.00000
      8       7.0522     -0.00000
      9       7.2787     -0.00000
     10       7.8439      0.00000
     11       8.1245      0.00000
     12       9.2864      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5511      1.00000
      2      -6.4993      1.00000
      3      -3.2465      1.00000
      4       0.7817      1.00000
      5       2.4842     -0.00001
      6       4.3497     -0.00000
      7       5.2461     -0.00000
      8       7.0522     -0.00000
      9       7.2787     -0.00000
     10       7.8439      0.00000
     11       8.1245      0.00000
     12       9.2864      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5511      1.00000
      2      -6.4993      1.00000
      3      -3.2465      1.00000
      4       0.7817      1.00000
      5       2.4842     -0.00001
      6       4.3497     -0.00000
      7       5.2461     -0.00000
      8       7.0522     -0.00000
      9       7.2787     -0.00000
     10       7.8439      0.00000
     11       8.1245      0.00000
     12       9.2864      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5512      1.00000
      2      -4.4923      1.00000
      3      -1.5088      1.00000
      4      -0.7829      1.00000
      5       1.1330      1.00001
      6       2.8711     -0.00000
      7       4.2296     -0.00000
      8       6.4701     -0.00000
      9       6.9720     -0.00000
     10       8.0629      0.00000
     11       8.6572      0.00000
     12       9.3476      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5512      1.00000
      2      -4.4923      1.00000
      3      -1.5088      1.00000
      4      -0.7829      1.00000
      5       1.1330      1.00001
      6       2.8711     -0.00000
      7       4.2296     -0.00000
      8       6.4701     -0.00000
      9       6.9720     -0.00000
     10       8.0629      0.00000
     11       8.6572      0.00000
     12       9.3476      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5512      1.00000
      2      -4.4923      1.00000
      3      -1.5088      1.00000
      4      -0.7829      1.00000
      5       1.1330      1.00001
      6       2.8711     -0.00000
      7       4.2296     -0.00000
      8       6.4701     -0.00000
      9       6.9720     -0.00000
     10       8.0629      0.00000
     11       8.6572      0.00000
     12       9.3476      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5512      1.00000
      2      -4.4923      1.00000
      3      -1.5088      1.00000
      4      -0.7829      1.00000
      5       1.1330      1.00001
      6       2.8711     -0.00000
      7       4.2296     -0.00000
      8       6.4701     -0.00000
      9       6.9720     -0.00000
     10       8.0629      0.00000
     11       8.6572      0.00000
     12       9.3476      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5512      1.00000
      2      -4.4923      1.00000
      3      -1.5088      1.00000
      4      -0.7829      1.00000
      5       1.1330      1.00001
      6       2.8711     -0.00000
      7       4.2296     -0.00000
      8       6.4701     -0.00000
      9       6.9720     -0.00000
     10       8.0629      0.00000
     11       8.6572      0.00000
     12       9.3476      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5512      1.00000
      2      -4.4923      1.00000
      3      -1.5088      1.00000
      4      -0.7829      1.00000
      5       1.1330      1.00001
      6       2.8711     -0.00000
      7       4.2296     -0.00000
      8       6.4701     -0.00000
      9       6.9720     -0.00000
     10       8.0629      0.00000
     11       8.6572      0.00000
     12       9.3476      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0594      1.00000
      2      -4.0442      1.00000
      3      -2.3122      1.00000
      4      -1.6305      1.00000
      5       1.2047      1.00006
      6       1.5794      1.03541
      7       5.1131     -0.00000
      8       5.1845     -0.00000
      9       6.5525     -0.00000
     10       8.2799      0.00000
     11       9.0175      0.00000
     12       9.3901      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0594      1.00000
      2      -4.0442      1.00000
      3      -2.3122      1.00000
      4      -1.6305      1.00000
      5       1.2047      1.00006
      6       1.5794      1.03541
      7       5.1131     -0.00000
      8       5.1845     -0.00000
      9       6.5525     -0.00000
     10       8.2799      0.00000
     11       9.0175      0.00000
     12       9.3901      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0594      1.00000
      2      -4.0442      1.00000
      3      -2.3122      1.00000
      4      -1.6305      1.00000
      5       1.2047      1.00006
      6       1.5794      1.03541
      7       5.1131     -0.00000
      8       5.1845     -0.00000
      9       6.5525     -0.00000
     10       8.2799      0.00000
     11       9.0175      0.00000
     12       9.3901      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8005      1.00000
      2      -6.7496      1.00000
      3      -3.4951      1.00000
      4       0.5898      1.00000
      5       4.3164     -0.00000
      6       4.6813     -0.00000
      7       5.4208     -0.00000
      8       6.2974     -0.00000
      9       7.0689     -0.00000
     10       7.4165      0.00000
     11       7.7194      0.00000
     12       9.6604      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.8005      1.00000
      2      -6.7496      1.00000
      3      -3.4951      1.00000
      4       0.5898      1.00000
      5       4.3164     -0.00000
      6       4.6813     -0.00000
      7       5.4208     -0.00000
      8       6.2974     -0.00000
      9       7.0689     -0.00000
     10       7.4165      0.00000
     11       7.7194      0.00000
     12       9.6604      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8005      1.00000
      2      -6.7496      1.00000
      3      -3.4951      1.00000
      4       0.5898      1.00000
      5       4.3164     -0.00000
      6       4.6813     -0.00000
      7       5.4208     -0.00000
      8       6.2974     -0.00000
      9       7.0689     -0.00000
     10       7.4165      0.00000
     11       7.7194      0.00000
     12       9.6604      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0517      1.00000
      2      -4.9882      1.00000
      3      -1.7651      1.00000
      4       1.0885      1.00000
      5       2.3852     -0.00024
      6       3.2517     -0.00000
      7       3.8374     -0.00000
      8       5.6004     -0.00000
      9       6.4742     -0.00000
     10       6.7060     -0.00000
     11       8.5239      0.00000
     12       9.0325      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0517      1.00000
      2      -4.9882      1.00000
      3      -1.7651      1.00000
      4       1.0885      1.00000
      5       2.3852     -0.00024
      6       3.2517     -0.00000
      7       3.8374     -0.00000
      8       5.6004     -0.00000
      9       6.4742     -0.00000
     10       6.7060     -0.00000
     11       8.5239      0.00000
     12       9.0325      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0517      1.00000
      2      -4.9882      1.00000
      3      -1.7651      1.00000
      4       1.0885      1.00000
      5       2.3852     -0.00024
      6       3.2517     -0.00000
      7       3.8374     -0.00000
      8       5.6004     -0.00000
      9       6.4742     -0.00000
     10       6.7060     -0.00000
     11       8.5239      0.00000
     12       9.0325      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0517      1.00000
      2      -4.9882      1.00000
      3      -1.7651      1.00000
      4       1.0885      1.00000
      5       2.3852     -0.00024
      6       3.2517     -0.00000
      7       3.8374     -0.00000
      8       5.6004     -0.00000
      9       6.4742     -0.00000
     10       6.7060     -0.00000
     11       8.5239      0.00000
     12       9.0325      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0517      1.00000
      2      -4.9882      1.00000
      3      -1.7651      1.00000
      4       1.0885      1.00000
      5       2.3852     -0.00024
      6       3.2517     -0.00000
      7       3.8374     -0.00000
      8       5.6004     -0.00000
      9       6.4742     -0.00000
     10       6.7060     -0.00000
     11       8.5239      0.00000
     12       9.0325      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0517      1.00000
      2      -4.9882      1.00000
      3      -1.7651      1.00000
      4       1.0885      1.00000
      5       2.3852     -0.00024
      6       3.2517     -0.00000
      7       3.8374     -0.00000
      8       5.6004     -0.00000
      9       6.4742     -0.00000
     10       6.7060     -0.00000
     11       8.5239      0.00000
     12       9.0325      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7981      1.00000
      2      -2.7566      1.00000
      3      -2.0770      1.00000
      4      -0.1141      1.00000
      5       0.8033      1.00000
      6       2.8399     -0.00000
      7       3.7565     -0.00000
      8       4.5900     -0.00000
      9       5.4908     -0.00000
     10       6.9139     -0.00000
     11       8.3006      0.00000
     12       8.5620      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7981      1.00000
      2      -2.7566      1.00000
      3      -2.0770      1.00000
      4      -0.1141      1.00000
      5       0.8033      1.00000
      6       2.8399     -0.00000
      7       3.7565     -0.00000
      8       4.5900     -0.00000
      9       5.4908     -0.00000
     10       6.9139     -0.00000
     11       8.3006      0.00000
     12       8.5620      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7981      1.00000
      2      -2.7566      1.00000
      3      -2.0770      1.00000
      4      -0.1141      1.00000
      5       0.8033      1.00000
      6       2.8399     -0.00000
      7       3.7565     -0.00000
      8       4.5900     -0.00000
      9       5.4908     -0.00000
     10       6.9139     -0.00000
     11       8.3006      0.00000
     12       8.5620      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7981      1.00000
      2      -2.7566      1.00000
      3      -2.0770      1.00000
      4      -0.1141      1.00000
      5       0.8033      1.00000
      6       2.8399     -0.00000
      7       3.7565     -0.00000
      8       4.5900     -0.00000
      9       5.4908     -0.00000
     10       6.9139     -0.00000
     11       8.3006      0.00000
     12       8.5620      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7981      1.00000
      2      -2.7566      1.00000
      3      -2.0770      1.00000
      4      -0.1141      1.00000
      5       0.8033      1.00000
      6       2.8399     -0.00000
      7       3.7565     -0.00000
      8       4.5900     -0.00000
      9       5.4908     -0.00000
     10       6.9139     -0.00000
     11       8.3006      0.00000
     12       8.5620      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7981      1.00000
      2      -2.7566      1.00000
      3      -2.0770      1.00000
      4      -0.1141      1.00000
      5       0.8033      1.00000
      6       2.8399     -0.00000
      7       3.7565     -0.00000
      8       4.5900     -0.00000
      9       5.4908     -0.00000
     10       6.9139     -0.00000
     11       8.3006      0.00000
     12       8.5620      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0476      1.00000
      2      -2.9850      1.00000
      3      -0.1767      1.00000
      4       0.3265      1.00000
      5       0.9006      1.00000
      6       2.1515     -0.02067
      7       3.0390     -0.00000
      8       4.3377     -0.00000
      9       5.6176     -0.00000
     10       5.9248     -0.00000
     11       7.9753      0.00000
     12       9.0783      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0476      1.00000
      2      -2.9850      1.00000
      3      -0.1767      1.00000
      4       0.3265      1.00000
      5       0.9006      1.00000
      6       2.1515     -0.02067
      7       3.0390     -0.00000
      8       4.3377     -0.00000
      9       5.6176     -0.00000
     10       5.9248     -0.00000
     11       7.9753      0.00000
     12       9.0783      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0476      1.00000
      2      -2.9850      1.00000
      3      -0.1767      1.00000
      4       0.3265      1.00000
      5       0.9006      1.00000
      6       2.1515     -0.02067
      7       3.0390     -0.00000
      8       4.3377     -0.00000
      9       5.6176     -0.00000
     10       5.9248     -0.00000
     11       7.9753      0.00000
     12       9.0783      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.5768      1.00000
      2      -2.5365      1.00000
      3      -0.8678      1.00000
      4      -0.1569      1.00000
      5       0.1259      1.00000
      6       1.8887      0.23136
      7       3.2241     -0.00000
      8       3.2381     -0.00000
      9       5.5005     -0.00000
     10       6.5537     -0.00000
     11       6.5967     -0.00000
     12       8.7114      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5768      1.00000
      2      -2.5365      1.00000
      3      -0.8678      1.00000
      4      -0.1569      1.00000
      5       0.1259      1.00000
      6       1.8887      0.23136
      7       3.2241     -0.00000
      8       3.2381     -0.00000
      9       5.5005     -0.00000
     10       6.5537     -0.00000
     11       6.5967     -0.00000
     12       8.7114      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5768      1.00000
      2      -2.5365      1.00000
      3      -0.8678      1.00000
      4      -0.1569      1.00000
      5       0.1259      1.00000
      6       1.8887      0.23136
      7       3.2241     -0.00000
      8       3.2381     -0.00000
      9       5.5005     -0.00000
     10       6.5537     -0.00000
     11       6.5967     -0.00000
     12       8.7114      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  -0.002  -0.000  -0.000  -0.006  -0.000
 13.851  23.642  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   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   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.797   0.000   0.000
 -0.006  -0.010   0.000   5.474   0.000   0.000  15.803   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  -0.002  -0.000  -0.000  -0.006  -0.000
 13.851  23.642  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   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   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.797   0.000   0.000
 -0.006  -0.010   0.000   5.474   0.000   0.000  15.803   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
117.387 -62.688   0.000  -0.246  -0.000  -0.000   0.003   0.000
-62.688  33.477  -0.000   0.122   0.000   0.000  -0.000  -0.000
  0.000  -0.000   2.068   0.000  -0.000  -0.321  -0.000   0.000
 -0.246   0.122   0.000   1.715   0.000  -0.000  -0.263  -0.000
 -0.000   0.000  -0.000   0.000   2.068   0.000  -0.000  -0.321
 -0.000   0.000  -0.321  -0.000   0.000   0.050   0.000  -0.000
  0.003  -0.000  -0.000  -0.263  -0.000   0.000   0.040   0.000
  0.000  -0.000   0.000  -0.000  -0.321  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0006: real time      0.0006
    FORHF :  cpu time     58.8806: real time     59.1068
    FORNL :  cpu time      0.0320: real time      0.0321
    FORCOR:  cpu time      1.0893: real time      1.0917
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.507E-06 0.987E-07 0.120E+03   -.860E-13 -.535E-13 -.119E+03   -.455E-06 -.787E-07 -.101E+01
   -.625E-06 -.802E-07 -.387E+00   0.133E-12 0.785E-13 0.329E+00   0.554E-06 0.287E-07 0.120E+00
   0.240E-06 -.148E-07 -.119E+03   -.446E-13 -.256E-13 0.118E+03   -.770E-07 0.674E-07 0.870E+00
 -----------------------------------------------------------------------------------------------
   -.201E-05 -.123E-05 0.173E-01   0.258E-14 -.536E-15 0.000E+00   0.219E-07 0.175E-07 -.183E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000         0.000000      0.000000     -0.061774
      2.85746      1.64976      2.34142        -0.000001     -0.000001      0.059172
      0.00000      0.00000      4.70712         0.000001      0.000000      0.002602
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001     -0.001718


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.15005880 eV

  energy  without entropy=       -8.14884213  energy(sigma->0) =       -8.14965324
 
 d Force = 0.6372917E-03[ 0.509E-03, 0.766E-03]  d Energy = 0.6289778E-03 0.831E-05
 d Force = 0.7144976E+00[ 0.714E+00, 0.715E+00]  d Ewald  = 0.7144978E+00-0.260E-06


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


    POTLOK:  cpu time      1.0961: real time      1.0985


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000629  1 .order   -0.000637   -0.000766   -0.000509
  (g-gl).g = 0.321E-03      g.g   = 0.365E-03  gl.gl    = 0.708E-03
 g(Force)  = 0.365E-03   g(Stress)= 0.000E+00 ortho     = 0.431E-04
 gamma     =   0.45400
 trial     =   1.99445
 opt step  =   5.93522  (harmonic =   5.93522) maximal distance =0.02479218
 next E    =    -8.150570   (d E  =  -0.00114)


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


    WAVPRE:  cpu time      0.0026: real time      0.0555
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0280: real time      0.0281
    POTLOK:  cpu time      1.0970: real time      1.0995
    EDDIAG:  cpu time    103.6061: real time    104.0068
    CHARGE:  cpu time      0.0676: real time      0.0679
 writing wavefunctions
     LOOP+:  cpu time   1317.3994: real time   1322.8776


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


    POTLOK:  cpu time      0.3255: real time      0.3266
    SETDIJ:  cpu time      0.7688: real time      0.7702
    TRIAL :  cpu time    102.9684: real time    103.3720
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0679: real time      0.0681
    --------------------------------------------
      LOOP:  cpu time    104.1352: real time    104.6130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5566396E-02  (-0.2306226E-02)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034724 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.79627701
  -Hartree energ DENC   =      -322.24139407
  -exchange      EXHF   =        19.62793500
  -V(xc)+E(xc)   XCENC  =       -50.26769210
  PAW double counting   =     63027.18999904   -62966.61603254
  entropy T*S    EENTRO =        -0.00124994
  eigenvalues    EBANDS =       -31.85820599
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14448538 eV

  energy without entropy =       -8.14323544  energy(sigma->0) =       -8.14406874
  exchange ACFDT corr.  =        -0.00117028  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3277: real time      0.3289
    SETDIJ:  cpu time      0.7743: real time      0.7757
    TRIAL :  cpu time    103.2381: real time    103.6346
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0692: real time      0.0694
    --------------------------------------------
      LOOP:  cpu time    104.4113: real time    104.8106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2016567E-02  (-0.2292132E-02)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034644 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.79627701
  -Hartree energ DENC   =      -322.03011537
  -exchange      EXHF   =        19.62573558
  -V(xc)+E(xc)   XCENC  =       -50.26844521
  PAW double counting   =     63013.09887041   -62952.52487967
  entropy T*S    EENTRO =        -0.00122864
  eigenvalues    EBANDS =       -32.06859098
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14650195 eV

  energy without entropy =       -8.14527331  energy(sigma->0) =       -8.14609240
  exchange ACFDT corr.  =        -0.00116095  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3277: real time      0.3288
    SETDIJ:  cpu time      0.7726: real time      0.7739
    TRIAL :  cpu time    103.6299: real time    104.0258
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0689: real time      0.0692
    --------------------------------------------
      LOOP:  cpu time    104.8012: real time    105.1997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1857246E-02  (-0.1423518E-02)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034571 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.79627701
  -Hartree energ DENC   =      -321.81455820
  -exchange      EXHF   =        19.62333836
  -V(xc)+E(xc)   XCENC  =       -50.26926937
  PAW double counting   =     63003.22488933   -62942.65093550
  entropy T*S    EENTRO =        -0.00121267
  eigenvalues    EBANDS =       -32.28276840
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14835920 eV

  energy without entropy =       -8.14714653  energy(sigma->0) =       -8.14795497
  exchange ACFDT corr.  =        -0.00115016  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3279: real time      0.3290
    SETDIJ:  cpu time      0.7719: real time      0.7733
    TRIAL :  cpu time    103.7789: real time    104.1750
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0696: real time      0.0698
    --------------------------------------------
      LOOP:  cpu time    104.9504: real time    105.3491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1107460E-02  (-0.7473988E-03)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034510 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.79627701
  -Hartree energ DENC   =      -321.70669123
  -exchange      EXHF   =        19.62187486
  -V(xc)+E(xc)   XCENC  =       -50.26979401
  PAW double counting   =     63005.45359805   -62944.87964939
  entropy T*S    EENTRO =        -0.00120411
  eigenvalues    EBANDS =       -32.38976549
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14946666 eV

  energy without entropy =       -8.14826254  energy(sigma->0) =       -8.14906528
  exchange ACFDT corr.  =        -0.00114234  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3280: real time      0.3291
    SETDIJ:  cpu time      0.7719: real time      0.7732
    TRIAL :  cpu time    103.6316: real time    104.0287
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0682: real time      0.0684
    --------------------------------------------
      LOOP:  cpu time    104.8017: real time    105.2015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5688128E-03  (-0.3656476E-03)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034451 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.79627701
  -Hartree energ DENC   =      -321.70755302
  -exchange      EXHF   =        19.62148184
  -V(xc)+E(xc)   XCENC  =       -50.26997303
  PAW double counting   =     63020.84294052   -62960.26909414
  entropy T*S    EENTRO =        -0.00120103
  eigenvalues    EBANDS =       -32.38880676
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15003547 eV

  energy without entropy =       -8.14883444  energy(sigma->0) =       -8.14963512
  exchange ACFDT corr.  =        -0.00113846  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3264: real time      0.3275
    SETDIJ:  cpu time      0.7686: real time      0.7700
    TRIAL :  cpu time    103.6309: real time    104.0281
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0685: real time      0.0687
    --------------------------------------------
      LOOP:  cpu time    104.7964: real time    105.1963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2740195E-03  (-0.1772660E-03)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034385 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.79627701
  -Hartree energ DENC   =      -321.75960423
  -exchange      EXHF   =        19.62174933
  -V(xc)+E(xc)   XCENC  =       -50.26991822
  PAW double counting   =     63045.00715739   -62984.43341445
  entropy T*S    EENTRO =        -0.00120031
  eigenvalues    EBANDS =       -32.33725151
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15030949 eV

  energy without entropy =       -8.14910917  energy(sigma->0) =       -8.14990938
  exchange ACFDT corr.  =        -0.00113734  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3277: real time      0.3288
    SETDIJ:  cpu time      0.7686: real time      0.7700
    TRIAL :  cpu time    103.3347: real time    103.7309
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0682: real time      0.0685
    --------------------------------------------
      LOOP:  cpu time    104.5012: real time    104.9002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1359370E-03  (-0.9790386E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034306 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.79627701
  -Hartree energ DENC   =      -321.80773820
  -exchange      EXHF   =        19.62218376
  -V(xc)+E(xc)   XCENC  =       -50.26978679
  PAW double counting   =     63072.43941083   -63011.86565293
  entropy T*S    EENTRO =        -0.00119961
  eigenvalues    EBANDS =       -32.28983500
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15044542 eV

  energy without entropy =       -8.14924581  energy(sigma->0) =       -8.15004555
  exchange ACFDT corr.  =        -0.00113731  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.3275: real time      0.3286
    SETDIJ:  cpu time      0.7685: real time      0.7698
    TRIAL :  cpu time    103.5633: real time    103.9578
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0677: real time      0.0680
    --------------------------------------------
      LOOP:  cpu time    104.7291: real time    105.1263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7936208E-04  (-0.6112236E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034227 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.79627701
  -Hartree energ DENC   =      -321.82953596
  -exchange      EXHF   =        19.62248807
  -V(xc)+E(xc)   XCENC  =       -50.26968572
  PAW double counting   =     63099.63978493   -63039.06606065
  entropy T*S    EENTRO =        -0.00119796
  eigenvalues    EBANDS =       -32.26848908
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15052479 eV

  energy without entropy =       -8.14932683  energy(sigma->0) =       -8.15012547
  exchange ACFDT corr.  =        -0.00113719  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.3271: real time      0.3281
    SETDIJ:  cpu time      0.7715: real time      0.7728
    TRIAL :  cpu time    103.5714: real time    103.9674
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0685: real time      0.0688
    --------------------------------------------
      LOOP:  cpu time    104.7405: real time    105.1392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5061372E-04  (-0.3683806E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034150 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.79627701
  -Hartree energ DENC   =      -321.82868352
  -exchange      EXHF   =        19.62259083
  -V(xc)+E(xc)   XCENC  =       -50.26964871
  PAW double counting   =     63123.48071902   -63062.90702317
  entropy T*S    EENTRO =        -0.00119543
  eigenvalues    EBANDS =       -32.26950511
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15057540 eV

  energy without entropy =       -8.14937997  energy(sigma->0) =       -8.15017692
  exchange ACFDT corr.  =        -0.00113652  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.3266: real time      0.3277
    SETDIJ:  cpu time      0.7692: real time      0.7706
    TRIAL :  cpu time    103.4709: real time    103.8660
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0676: real time      0.0678
    --------------------------------------------
      LOOP:  cpu time    104.6364: real time    105.0342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3018173E-04  (-0.2034557E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034079 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.79627701
  -Hartree energ DENC   =      -321.81844467
  -exchange      EXHF   =        19.62255775
  -V(xc)+E(xc)   XCENC  =       -50.26965844
  PAW double counting   =     63143.74585839   -63083.17216274
  entropy T*S    EENTRO =        -0.00119252
  eigenvalues    EBANDS =       -32.27973366
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15060558 eV

  energy without entropy =       -8.14941306  energy(sigma->0) =       -8.15020808
  exchange ACFDT corr.  =        -0.00113540  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.3274: real time      0.3284
    SETDIJ:  cpu time      0.7687: real time      0.7701
    TRIAL :  cpu time    103.5368: real time    103.9343
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0676: real time      0.0679
    --------------------------------------------
      LOOP:  cpu time    104.7026: real time    105.1028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1642025E-04  (-0.1057821E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034013 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.79627701
  -Hartree energ DENC   =      -321.80955103
  -exchange      EXHF   =        19.62248202
  -V(xc)+E(xc)   XCENC  =       -50.26968544
  PAW double counting   =     63161.13948291   -63100.56578700
  entropy T*S    EENTRO =        -0.00118969
  eigenvalues    EBANDS =       -32.28854417
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15062200 eV

  energy without entropy =       -8.14943232  energy(sigma->0) =       -8.15022544
  exchange ACFDT corr.  =        -0.00113409  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.3267: real time      0.3277
    SETDIJ:  cpu time      0.7716: real time      0.7729
    TRIAL :  cpu time    103.5051: real time    103.9004
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    103.0536: real time    103.4552
    CHARGE:  cpu time      0.0674: real time      0.0677
    --------------------------------------------
      LOOP:  cpu time    207.7266: real time    208.5262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8369740E-05  (-0.5232078E-05)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033954 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.79627701
  -Hartree energ DENC   =      -321.80605356
  -exchange      EXHF   =        19.62238975
  -V(xc)+E(xc)   XCENC  =       -50.26970971
  PAW double counting   =     63176.43522573   -63115.86152417
  entropy T*S    EENTRO =        -0.00118721
  eigenvalues    EBANDS =       -32.29197309
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15063037 eV

  energy without entropy =       -8.14944316  energy(sigma->0) =       -8.15023464
  exchange ACFDT corr.  =        -0.00113283  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0319


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2485       2 -71.1035       3 -71.2497
 
 
 
 E-fermi :   1.8253     XC(G=0):  -4.4039     alpha+bet : -7.1006

 Fermi energy:         1.8253322124

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7611      1.00000
      2      -9.7447      1.00000
      3      -6.5370      1.00000
      4      -2.3595      1.00000
      5       2.3480     -0.00069
      6       4.8669     -0.00000
      7       5.2172     -0.00000
      8       9.0990      0.00000
      9       9.4186      0.00000
     10      15.0247      0.00000
     11      15.0253      0.00000
     12      15.1489      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5128      1.00000
      2      -9.4951      1.00000
      3      -6.2848      1.00000
      4      -2.1128      1.00000
      5       2.5598     -0.00000
      6       5.0706     -0.00000
      7       5.4194     -0.00000
      8       9.2674      0.00000
      9       9.6051      0.00000
     10      11.8424      0.00000
     11      13.2196      0.00000
     12      13.2865      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5128      1.00000
      2      -9.4951      1.00000
      3      -6.2848      1.00000
      4      -2.1128      1.00000
      5       2.5598     -0.00000
      6       5.0706     -0.00000
      7       5.4194     -0.00000
      8       9.2674      0.00000
      9       9.6051      0.00000
     10      11.8424      0.00000
     11      13.2196      0.00000
     12      13.2865      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5128      1.00000
      2      -9.4951      1.00000
      3      -6.2848      1.00000
      4      -2.1128      1.00000
      5       2.5598     -0.00000
      6       5.0706     -0.00000
      7       5.4194     -0.00000
      8       9.2674      0.00000
      9       9.6051      0.00000
     10      11.8424      0.00000
     11      13.2196      0.00000
     12      13.2865      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7677      1.00000
      2      -8.7453      1.00000
      3      -5.5267      1.00000
      4      -1.3697      1.00000
      5       3.1857     -0.00000
      6       5.6590     -0.00000
      7       6.0144     -0.00000
      8       7.9581      0.00000
      9       9.5343      0.00000
     10       9.9120      0.00000
     11      10.3298      0.00000
     12      11.6920      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7677      1.00000
      2      -8.7453      1.00000
      3      -5.5267      1.00000
      4      -1.3697      1.00000
      5       3.1857     -0.00000
      6       5.6590     -0.00000
      7       6.0144     -0.00000
      8       7.9581      0.00000
      9       9.5343      0.00000
     10       9.9120      0.00000
     11      10.3298      0.00000
     12      11.6920      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7677      1.00000
      2      -8.7453      1.00000
      3      -5.5267      1.00000
      4      -1.3697      1.00000
      5       3.1857     -0.00000
      6       5.6590     -0.00000
      7       6.0144     -0.00000
      8       7.9581      0.00000
      9       9.5343      0.00000
     10       9.9120      0.00000
     11      10.3298      0.00000
     12      11.6920      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5241      1.00000
      2      -7.4925      1.00000
      3      -4.2619      1.00000
      4      -0.1410      1.00000
      5       3.7818     -0.00000
      6       4.5865     -0.00000
      7       6.0300     -0.00000
      8       6.7692     -0.00000
      9       7.0781     -0.00000
     10       8.7680      0.00000
     11      10.5299      0.00000
     12      10.7919      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5241      1.00000
      2      -7.4925      1.00000
      3      -4.2619      1.00000
      4      -0.1410      1.00000
      5       3.7818     -0.00000
      6       4.5865     -0.00000
      7       6.0300     -0.00000
      8       6.7692     -0.00000
      9       7.0781     -0.00000
     10       8.7680      0.00000
     11      10.5299      0.00000
     12      10.7919      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5241      1.00000
      2      -7.4925      1.00000
      3      -4.2619      1.00000
      4      -0.1410      1.00000
      5       3.7818     -0.00000
      6       4.5865     -0.00000
      7       6.0300     -0.00000
      8       6.7692     -0.00000
      9       7.0781     -0.00000
     10       8.7680      0.00000
     11      10.5299      0.00000
     12      10.7919      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.7779      1.00000
      2      -5.7350      1.00000
      3      -2.5180      1.00000
      4       0.3922      1.00000
      5       1.7337      0.84347
      6       2.5983     -0.00000
      7       5.5695     -0.00000
      8       5.8098     -0.00000
      9       8.1830      0.00000
     10       8.4468      0.00000
     11       9.1522      0.00000
     12       9.7469      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7779      1.00000
      2      -5.7350      1.00000
      3      -2.5180      1.00000
      4       0.3922      1.00000
      5       1.7337      0.84347
      6       2.5983     -0.00000
      7       5.5695     -0.00000
      8       5.8098     -0.00000
      9       8.1830      0.00000
     10       8.4468      0.00000
     11       9.1522      0.00000
     12       9.7469      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7779      1.00000
      2      -5.7350      1.00000
      3      -2.5180      1.00000
      4       0.3922      1.00000
      5       1.7337      0.84347
      6       2.5983     -0.00000
      7       5.5695     -0.00000
      8       5.8098     -0.00000
      9       8.1830      0.00000
     10       8.4468      0.00000
     11       9.1522      0.00000
     12       9.7469      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5253      1.00000
      2      -3.5006      1.00000
      3      -2.7919      1.00000
      4      -0.8433      1.00000
      5       0.0963      1.00000
      6       2.5662     -0.00000
      7       3.8520     -0.00000
      8       6.2216     -0.00000
      9       7.7568      0.00000
     10       9.3530      0.00000
     11       9.6125      0.00000
     12      10.9846      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5253      1.00000
      2      -3.5006      1.00000
      3      -2.7919      1.00000
      4      -0.8433      1.00000
      5       0.0963      1.00000
      6       2.5662     -0.00000
      7       3.8520     -0.00000
      8       6.2216     -0.00000
      9       7.7568      0.00000
     10       9.3530      0.00000
     11       9.6125      0.00000
     12      10.9846      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5253      1.00000
      2      -3.5006      1.00000
      3      -2.7919      1.00000
      4      -0.8433      1.00000
      5       0.0963      1.00000
      6       2.5662     -0.00000
      7       3.8520     -0.00000
      8       6.2216     -0.00000
      9       7.7568      0.00000
     10       9.3530      0.00000
     11       9.6125      0.00000
     12      10.9846      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0161      1.00000
      2      -8.9954      1.00000
      3      -5.7796      1.00000
      4      -1.6175      1.00000
      5       2.9798     -0.00000
      6       5.4715     -0.00000
      7       5.8204     -0.00000
      8       9.3898      0.00000
      9       9.7877      0.00000
     10      10.2795      0.00000
     11      10.2858      0.00000
     12      11.3997      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0161      1.00000
      2      -8.9954      1.00000
      3      -5.7796      1.00000
      4      -1.6175      1.00000
      5       2.9798     -0.00000
      6       5.4715     -0.00000
      7       5.8204     -0.00000
      8       9.3898      0.00000
      9       9.7877      0.00000
     10      10.2795      0.00000
     11      10.2858      0.00000
     12      11.3997      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0161      1.00000
      2      -8.9954      1.00000
      3      -5.7796      1.00000
      4      -1.6175      1.00000
      5       2.9798     -0.00000
      6       5.4715     -0.00000
      7       5.8204     -0.00000
      8       9.3898      0.00000
      9       9.7877      0.00000
     10      10.2795      0.00000
     11      10.2858      0.00000
     12      11.3997      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0218      1.00000
      2      -7.9938      1.00000
      3      -4.7671      1.00000
      4      -0.6262      1.00000
      5       3.7803     -0.00000
      6       5.9088     -0.00000
      7       6.4622     -0.00000
      8       6.7907     -0.00000
      9       7.9284      0.00000
     10       8.5355      0.00000
     11      10.1403      0.00000
     12      10.2200      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0218      1.00000
      2      -7.9938      1.00000
      3      -4.7671      1.00000
      4      -0.6262      1.00000
      5       3.7803     -0.00000
      6       5.9088     -0.00000
      7       6.4622     -0.00000
      8       6.7907     -0.00000
      9       7.9284      0.00000
     10       8.5355      0.00000
     11      10.1403      0.00000
     12      10.2200      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0218      1.00000
      2      -7.9938      1.00000
      3      -4.7671      1.00000
      4      -0.6262      1.00000
      5       3.7803     -0.00000
      6       5.9088     -0.00000
      7       6.4622     -0.00000
      8       6.7907     -0.00000
      9       7.9284      0.00000
     10       8.5355      0.00000
     11      10.1403      0.00000
     12      10.2200      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0218      1.00000
      2      -7.9938      1.00000
      3      -4.7671      1.00000
      4      -0.6262      1.00000
      5       3.7803     -0.00000
      6       5.9088     -0.00000
      7       6.4622     -0.00000
      8       6.7907     -0.00000
      9       7.9284      0.00000
     10       8.5355      0.00000
     11      10.1403      0.00000
     12      10.2200      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0218      1.00000
      2      -7.9938      1.00000
      3      -4.7671      1.00000
      4      -0.6262      1.00000
      5       3.7803     -0.00000
      6       5.9088     -0.00000
      7       6.4622     -0.00000
      8       6.7907     -0.00000
      9       7.9284      0.00000
     10       8.5355      0.00000
     11      10.1403      0.00000
     12      10.2200      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0218      1.00000
      2      -7.9938      1.00000
      3      -4.7671      1.00000
      4      -0.6262      1.00000
      5       3.7803     -0.00000
      6       5.9088     -0.00000
      7       6.4622     -0.00000
      8       6.7907     -0.00000
      9       7.9284      0.00000
     10       8.5355      0.00000
     11      10.1403      0.00000
     12      10.2200      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5270      1.00000
      2      -6.4873      1.00000
      3      -3.2541      1.00000
      4       0.7826      1.00000
      5       2.5055     -0.00001
      6       4.3602     -0.00000
      7       5.2350     -0.00000
      8       7.0587     -0.00000
      9       7.2774     -0.00000
     10       7.8416      0.00000
     11       8.1278      0.00000
     12       9.2950      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5270      1.00000
      2      -6.4873      1.00000
      3      -3.2541      1.00000
      4       0.7826      1.00000
      5       2.5055     -0.00001
      6       4.3602     -0.00000
      7       5.2350     -0.00000
      8       7.0587     -0.00000
      9       7.2774     -0.00000
     10       7.8416      0.00000
     11       8.1278      0.00000
     12       9.2950      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5270      1.00000
      2      -6.4873      1.00000
      3      -3.2541      1.00000
      4       0.7826      1.00000
      5       2.5055     -0.00001
      6       4.3602     -0.00000
      7       5.2350     -0.00000
      8       7.0587     -0.00000
      9       7.2774     -0.00000
     10       7.8416      0.00000
     11       8.1278      0.00000
     12       9.2950      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5270      1.00000
      2      -6.4873      1.00000
      3      -3.2541      1.00000
      4       0.7826      1.00000
      5       2.5055     -0.00001
      6       4.3602     -0.00000
      7       5.2350     -0.00000
      8       7.0587     -0.00000
      9       7.2774     -0.00000
     10       7.8416      0.00000
     11       8.1278      0.00000
     12       9.2950      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5270      1.00000
      2      -6.4873      1.00000
      3      -3.2541      1.00000
      4       0.7826      1.00000
      5       2.5055     -0.00001
      6       4.3602     -0.00000
      7       5.2350     -0.00000
      8       7.0587     -0.00000
      9       7.2774     -0.00000
     10       7.8416      0.00000
     11       8.1278      0.00000
     12       9.2950      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5270      1.00000
      2      -6.4873      1.00000
      3      -3.2541      1.00000
      4       0.7826      1.00000
      5       2.5055     -0.00001
      6       4.3602     -0.00000
      7       5.2350     -0.00000
      8       7.0587     -0.00000
      9       7.2774     -0.00000
     10       7.8416      0.00000
     11       8.1278      0.00000
     12       9.2950      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5269      1.00000
      2      -4.4800      1.00000
      3      -1.5030      1.00000
      4      -0.7714      1.00000
      5       1.1437      1.00001
      6       2.8707     -0.00000
      7       4.2223     -0.00000
      8       6.4765     -0.00000
      9       6.9740     -0.00000
     10       8.0616      0.00000
     11       8.6658      0.00000
     12       9.3432      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5269      1.00000
      2      -4.4800      1.00000
      3      -1.5030      1.00000
      4      -0.7714      1.00000
      5       1.1437      1.00001
      6       2.8707     -0.00000
      7       4.2223     -0.00000
      8       6.4765     -0.00000
      9       6.9740     -0.00000
     10       8.0616      0.00000
     11       8.6658      0.00000
     12       9.3432      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5269      1.00000
      2      -4.4800      1.00000
      3      -1.5030      1.00000
      4      -0.7714      1.00000
      5       1.1437      1.00001
      6       2.8707     -0.00000
      7       4.2223     -0.00000
      8       6.4765     -0.00000
      9       6.9740     -0.00000
     10       8.0616      0.00000
     11       8.6658      0.00000
     12       9.3432      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5269      1.00000
      2      -4.4800      1.00000
      3      -1.5030      1.00000
      4      -0.7714      1.00000
      5       1.1437      1.00001
      6       2.8707     -0.00000
      7       4.2223     -0.00000
      8       6.4765     -0.00000
      9       6.9740     -0.00000
     10       8.0616      0.00000
     11       8.6658      0.00000
     12       9.3432      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5269      1.00000
      2      -4.4800      1.00000
      3      -1.5030      1.00000
      4      -0.7714      1.00000
      5       1.1437      1.00001
      6       2.8707     -0.00000
      7       4.2223     -0.00000
      8       6.4765     -0.00000
      9       6.9740     -0.00000
     10       8.0616      0.00000
     11       8.6658      0.00000
     12       9.3432      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5269      1.00000
      2      -4.4800      1.00000
      3      -1.5030      1.00000
      4      -0.7714      1.00000
      5       1.1437      1.00001
      6       2.8707     -0.00000
      7       4.2223     -0.00000
      8       6.4765     -0.00000
      9       6.9740     -0.00000
     10       8.0616      0.00000
     11       8.6658      0.00000
     12       9.3432      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0324      1.00000
      2      -4.0221      1.00000
      3      -2.2983      1.00000
      4      -1.6205      1.00000
      5       1.1976      1.00004
      6       1.5716      1.03525
      7       5.1145     -0.00000
      8       5.1814     -0.00000
      9       6.5724     -0.00000
     10       8.2866      0.00000
     11       9.0055      0.00000
     12       9.3809      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0324      1.00000
      2      -4.0221      1.00000
      3      -2.2983      1.00000
      4      -1.6205      1.00000
      5       1.1976      1.00004
      6       1.5716      1.03525
      7       5.1145     -0.00000
      8       5.1814     -0.00000
      9       6.5724     -0.00000
     10       8.2866      0.00000
     11       9.0055      0.00000
     12       9.3809      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0324      1.00000
      2      -4.0221      1.00000
      3      -2.2983      1.00000
      4      -1.6205      1.00000
      5       1.1976      1.00004
      6       1.5716      1.03525
      7       5.1145     -0.00000
      8       5.1814     -0.00000
      9       6.5724     -0.00000
     10       8.2866      0.00000
     11       9.0055      0.00000
     12       9.3809      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7764      1.00000
      2      -6.7377      1.00000
      3      -3.5027      1.00000
      4       0.5893      1.00000
      5       4.3253     -0.00000
      6       4.7038     -0.00000
      7       5.4226     -0.00000
      8       6.3102     -0.00000
      9       7.0763     -0.00000
     10       7.4104      0.00000
     11       7.7156      0.00000
     12       9.6473      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.7764      1.00000
      2      -6.7377      1.00000
      3      -3.5027      1.00000
      4       0.5893      1.00000
      5       4.3253     -0.00000
      6       4.7038     -0.00000
      7       5.4226     -0.00000
      8       6.3102     -0.00000
      9       7.0763     -0.00000
     10       7.4104      0.00000
     11       7.7156      0.00000
     12       9.6516      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7764      1.00000
      2      -6.7377      1.00000
      3      -3.5027      1.00000
      4       0.5893      1.00000
      5       4.3253     -0.00000
      6       4.7038     -0.00000
      7       5.4226     -0.00000
      8       6.3102     -0.00000
      9       7.0763     -0.00000
     10       7.4104      0.00000
     11       7.7156      0.00000
     12       9.6514      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0274      1.00000
      2      -4.9760      1.00000
      3      -1.7717      1.00000
      4       1.1098      1.00000
      5       2.3885     -0.00025
      6       3.2632     -0.00000
      7       3.8579     -0.00000
      8       5.6072     -0.00000
      9       6.4669     -0.00000
     10       6.6946     -0.00000
     11       8.5154      0.00000
     12       9.0272      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0274      1.00000
      2      -4.9760      1.00000
      3      -1.7717      1.00000
      4       1.1098      1.00000
      5       2.3885     -0.00025
      6       3.2632     -0.00000
      7       3.8579     -0.00000
      8       5.6072     -0.00000
      9       6.4669     -0.00000
     10       6.6946     -0.00000
     11       8.5154      0.00000
     12       9.0272      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0274      1.00000
      2      -4.9760      1.00000
      3      -1.7717      1.00000
      4       1.1098      1.00000
      5       2.3885     -0.00025
      6       3.2632     -0.00000
      7       3.8579     -0.00000
      8       5.6072     -0.00000
      9       6.4669     -0.00000
     10       6.6946     -0.00000
     11       8.5154      0.00000
     12       9.0272      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0274      1.00000
      2      -4.9760      1.00000
      3      -1.7717      1.00000
      4       1.1098      1.00000
      5       2.3885     -0.00025
      6       3.2632     -0.00000
      7       3.8579     -0.00000
      8       5.6072     -0.00000
      9       6.4669     -0.00000
     10       6.6946     -0.00000
     11       8.5154      0.00000
     12       9.0272      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0274      1.00000
      2      -4.9760      1.00000
      3      -1.7717      1.00000
      4       1.1098      1.00000
      5       2.3885     -0.00025
      6       3.2632     -0.00000
      7       3.8579     -0.00000
      8       5.6072     -0.00000
      9       6.4669     -0.00000
     10       6.6946     -0.00000
     11       8.5154      0.00000
     12       9.0272      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0274      1.00000
      2      -4.9760      1.00000
      3      -1.7717      1.00000
      4       1.1098      1.00000
      5       2.3885     -0.00025
      6       3.2632     -0.00000
      7       3.8579     -0.00000
      8       5.6072     -0.00000
      9       6.4669     -0.00000
     10       6.6946     -0.00000
     11       8.5154      0.00000
     12       9.0272      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7737      1.00000
      2      -2.7438      1.00000
      3      -2.0529      1.00000
      4      -0.1060      1.00000
      5       0.8004      1.00000
      6       2.8492     -0.00000
      7       3.7614     -0.00000
      8       4.5903     -0.00000
      9       5.4997     -0.00000
     10       6.9113     -0.00000
     11       8.2912      0.00000
     12       8.5495      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7737      1.00000
      2      -2.7438      1.00000
      3      -2.0529      1.00000
      4      -0.1060      1.00000
      5       0.8004      1.00000
      6       2.8492     -0.00000
      7       3.7614     -0.00000
      8       4.5903     -0.00000
      9       5.4997     -0.00000
     10       6.9113     -0.00000
     11       8.2912      0.00000
     12       8.5495      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7737      1.00000
      2      -2.7438      1.00000
      3      -2.0529      1.00000
      4      -0.1060      1.00000
      5       0.8004      1.00000
      6       2.8492     -0.00000
      7       3.7614     -0.00000
      8       4.5903     -0.00000
      9       5.4997     -0.00000
     10       6.9113     -0.00000
     11       8.2912      0.00000
     12       8.5495      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7737      1.00000
      2      -2.7438      1.00000
      3      -2.0529      1.00000
      4      -0.1060      1.00000
      5       0.8004      1.00000
      6       2.8492     -0.00000
      7       3.7614     -0.00000
      8       4.5903     -0.00000
      9       5.4997     -0.00000
     10       6.9113     -0.00000
     11       8.2912      0.00000
     12       8.5495      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7737      1.00000
      2      -2.7438      1.00000
      3      -2.0529      1.00000
      4      -0.1060      1.00000
      5       0.8004      1.00000
      6       2.8492     -0.00000
      7       3.7614     -0.00000
      8       4.5903     -0.00000
      9       5.4997     -0.00000
     10       6.9113     -0.00000
     11       8.2912      0.00000
     12       8.5495      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7737      1.00000
      2      -2.7438      1.00000
      3      -2.0529      1.00000
      4      -0.1060      1.00000
      5       0.8004      1.00000
      6       2.8492     -0.00000
      7       3.7614     -0.00000
      8       4.5903     -0.00000
      9       5.4997     -0.00000
     10       6.9113     -0.00000
     11       8.2912      0.00000
     12       8.5495      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0232      1.00000
      2      -2.9725      1.00000
      3      -0.1690      1.00000
      4       0.3505      1.00000
      5       0.9108      1.00000
      6       2.1646     -0.01855
      7       3.0469     -0.00000
      8       4.3370     -0.00000
      9       5.6096     -0.00000
     10       5.9156     -0.00000
     11       7.9621      0.00000
     12       9.0740      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0232      1.00000
      2      -2.9725      1.00000
      3      -0.1690      1.00000
      4       0.3505      1.00000
      5       0.9108      1.00000
      6       2.1646     -0.01855
      7       3.0469     -0.00000
      8       4.3370     -0.00000
      9       5.6096     -0.00000
     10       5.9156     -0.00000
     11       7.9621      0.00000
     12       9.0740      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0232      1.00000
      2      -2.9725      1.00000
      3      -0.1690      1.00000
      4       0.3505      1.00000
      5       0.9108      1.00000
      6       2.1646     -0.01855
      7       3.0469     -0.00000
      8       4.3370     -0.00000
      9       5.6096     -0.00000
     10       5.9156     -0.00000
     11       7.9621      0.00000
     12       9.0740      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.5514      1.00000
      2      -2.5128      1.00000
      3      -0.8533      1.00000
      4      -0.1448      1.00000
      5       0.1477      1.00000
      6       1.8946      0.22372
      7       3.2174     -0.00000
      8       3.2340     -0.00000
      9       5.4930     -0.00000
     10       6.5505     -0.00000
     11       6.5946     -0.00000
     12       8.7063      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5514      1.00000
      2      -2.5128      1.00000
      3      -0.8533      1.00000
      4      -0.1448      1.00000
      5       0.1477      1.00000
      6       1.8946      0.22372
      7       3.2174     -0.00000
      8       3.2340     -0.00000
      9       5.4930     -0.00000
     10       6.5505     -0.00000
     11       6.5946     -0.00000
     12       8.7063      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5514      1.00000
      2      -2.5128      1.00000
      3      -0.8533      1.00000
      4      -0.1448      1.00000
      5       0.1477      1.00000
      6       1.8946      0.22372
      7       3.2174     -0.00000
      8       3.2340     -0.00000
      9       5.4930     -0.00000
     10       6.5505     -0.00000
     11       6.5946     -0.00000
     12       8.7063      0.00000
 Fermi energy:         1.8253322124

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7611      1.00000
      2      -9.7447      1.00000
      3      -6.5370      1.00000
      4      -2.3595      1.00000
      5       2.3480     -0.00069
      6       4.8669     -0.00000
      7       5.2172     -0.00000
      8       9.0990      0.00000
      9       9.4186      0.00000
     10      15.0247      0.00000
     11      15.0250      0.00000
     12      15.1489      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5128      1.00000
      2      -9.4951      1.00000
      3      -6.2848      1.00000
      4      -2.1128      1.00000
      5       2.5598     -0.00000
      6       5.0706     -0.00000
      7       5.4194     -0.00000
      8       9.2674      0.00000
      9       9.6051      0.00000
     10      11.8424      0.00000
     11      13.2196      0.00000
     12      13.2865      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5128      1.00000
      2      -9.4951      1.00000
      3      -6.2848      1.00000
      4      -2.1128      1.00000
      5       2.5598     -0.00000
      6       5.0706     -0.00000
      7       5.4194     -0.00000
      8       9.2674      0.00000
      9       9.6051      0.00000
     10      11.8424      0.00000
     11      13.2196      0.00000
     12      13.2865      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5128      1.00000
      2      -9.4951      1.00000
      3      -6.2848      1.00000
      4      -2.1128      1.00000
      5       2.5598     -0.00000
      6       5.0706     -0.00000
      7       5.4194     -0.00000
      8       9.2674      0.00000
      9       9.6051      0.00000
     10      11.8424      0.00000
     11      13.2196      0.00000
     12      13.2865      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7677      1.00000
      2      -8.7453      1.00000
      3      -5.5267      1.00000
      4      -1.3697      1.00000
      5       3.1857     -0.00000
      6       5.6590     -0.00000
      7       6.0144     -0.00000
      8       7.9581      0.00000
      9       9.5343      0.00000
     10       9.9120      0.00000
     11      10.3298      0.00000
     12      11.6920      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7677      1.00000
      2      -8.7453      1.00000
      3      -5.5267      1.00000
      4      -1.3697      1.00000
      5       3.1857     -0.00000
      6       5.6590     -0.00000
      7       6.0144     -0.00000
      8       7.9581      0.00000
      9       9.5343      0.00000
     10       9.9120      0.00000
     11      10.3298      0.00000
     12      11.6920      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7677      1.00000
      2      -8.7453      1.00000
      3      -5.5267      1.00000
      4      -1.3697      1.00000
      5       3.1857     -0.00000
      6       5.6590     -0.00000
      7       6.0144     -0.00000
      8       7.9581      0.00000
      9       9.5343      0.00000
     10       9.9120      0.00000
     11      10.3298      0.00000
     12      11.6920      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5241      1.00000
      2      -7.4925      1.00000
      3      -4.2619      1.00000
      4      -0.1410      1.00000
      5       3.7818     -0.00000
      6       4.5865     -0.00000
      7       6.0300     -0.00000
      8       6.7692     -0.00000
      9       7.0781     -0.00000
     10       8.7680      0.00000
     11      10.5299      0.00000
     12      10.7919      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5241      1.00000
      2      -7.4925      1.00000
      3      -4.2619      1.00000
      4      -0.1410      1.00000
      5       3.7818     -0.00000
      6       4.5865     -0.00000
      7       6.0300     -0.00000
      8       6.7692     -0.00000
      9       7.0781     -0.00000
     10       8.7680      0.00000
     11      10.5299      0.00000
     12      10.7919      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5241      1.00000
      2      -7.4925      1.00000
      3      -4.2619      1.00000
      4      -0.1410      1.00000
      5       3.7818     -0.00000
      6       4.5865     -0.00000
      7       6.0300     -0.00000
      8       6.7692     -0.00000
      9       7.0781     -0.00000
     10       8.7680      0.00000
     11      10.5299      0.00000
     12      10.7919      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.7779      1.00000
      2      -5.7350      1.00000
      3      -2.5180      1.00000
      4       0.3922      1.00000
      5       1.7337      0.84347
      6       2.5983     -0.00000
      7       5.5695     -0.00000
      8       5.8098     -0.00000
      9       8.1830      0.00000
     10       8.4468      0.00000
     11       9.1522      0.00000
     12       9.7469      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7779      1.00000
      2      -5.7350      1.00000
      3      -2.5180      1.00000
      4       0.3922      1.00000
      5       1.7337      0.84347
      6       2.5983     -0.00000
      7       5.5695     -0.00000
      8       5.8098     -0.00000
      9       8.1830      0.00000
     10       8.4468      0.00000
     11       9.1522      0.00000
     12       9.7469      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7779      1.00000
      2      -5.7350      1.00000
      3      -2.5180      1.00000
      4       0.3922      1.00000
      5       1.7337      0.84347
      6       2.5983     -0.00000
      7       5.5695     -0.00000
      8       5.8098     -0.00000
      9       8.1830      0.00000
     10       8.4468      0.00000
     11       9.1522      0.00000
     12       9.7469      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5253      1.00000
      2      -3.5006      1.00000
      3      -2.7919      1.00000
      4      -0.8433      1.00000
      5       0.0963      1.00000
      6       2.5662     -0.00000
      7       3.8520     -0.00000
      8       6.2216     -0.00000
      9       7.7568      0.00000
     10       9.3530      0.00000
     11       9.6125      0.00000
     12      10.9846      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5253      1.00000
      2      -3.5006      1.00000
      3      -2.7919      1.00000
      4      -0.8433      1.00000
      5       0.0963      1.00000
      6       2.5662     -0.00000
      7       3.8520     -0.00000
      8       6.2216     -0.00000
      9       7.7568      0.00000
     10       9.3530      0.00000
     11       9.6125      0.00000
     12      10.9845      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5253      1.00000
      2      -3.5006      1.00000
      3      -2.7919      1.00000
      4      -0.8433      1.00000
      5       0.0963      1.00000
      6       2.5662     -0.00000
      7       3.8520     -0.00000
      8       6.2216     -0.00000
      9       7.7568      0.00000
     10       9.3530      0.00000
     11       9.6125      0.00000
     12      10.9846      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0161      1.00000
      2      -8.9954      1.00000
      3      -5.7796      1.00000
      4      -1.6175      1.00000
      5       2.9798     -0.00000
      6       5.4715     -0.00000
      7       5.8204     -0.00000
      8       9.3898      0.00000
      9       9.7877      0.00000
     10      10.2795      0.00000
     11      10.2858      0.00000
     12      11.3997      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0161      1.00000
      2      -8.9954      1.00000
      3      -5.7796      1.00000
      4      -1.6175      1.00000
      5       2.9798     -0.00000
      6       5.4715     -0.00000
      7       5.8204     -0.00000
      8       9.3898      0.00000
      9       9.7877      0.00000
     10      10.2795      0.00000
     11      10.2858      0.00000
     12      11.3997      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0161      1.00000
      2      -8.9954      1.00000
      3      -5.7796      1.00000
      4      -1.6175      1.00000
      5       2.9798     -0.00000
      6       5.4715     -0.00000
      7       5.8204     -0.00000
      8       9.3898      0.00000
      9       9.7877      0.00000
     10      10.2795      0.00000
     11      10.2858      0.00000
     12      11.3997      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0218      1.00000
      2      -7.9938      1.00000
      3      -4.7671      1.00000
      4      -0.6262      1.00000
      5       3.7803     -0.00000
      6       5.9088     -0.00000
      7       6.4622     -0.00000
      8       6.7907     -0.00000
      9       7.9284      0.00000
     10       8.5355      0.00000
     11      10.1403      0.00000
     12      10.2200      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0218      1.00000
      2      -7.9938      1.00000
      3      -4.7671      1.00000
      4      -0.6262      1.00000
      5       3.7803     -0.00000
      6       5.9088     -0.00000
      7       6.4622     -0.00000
      8       6.7907     -0.00000
      9       7.9284      0.00000
     10       8.5355      0.00000
     11      10.1403      0.00000
     12      10.2200      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0218      1.00000
      2      -7.9938      1.00000
      3      -4.7671      1.00000
      4      -0.6262      1.00000
      5       3.7803     -0.00000
      6       5.9088     -0.00000
      7       6.4622     -0.00000
      8       6.7907     -0.00000
      9       7.9284      0.00000
     10       8.5355      0.00000
     11      10.1403      0.00000
     12      10.2200      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0218      1.00000
      2      -7.9938      1.00000
      3      -4.7671      1.00000
      4      -0.6262      1.00000
      5       3.7803     -0.00000
      6       5.9088     -0.00000
      7       6.4622     -0.00000
      8       6.7907     -0.00000
      9       7.9284      0.00000
     10       8.5355      0.00000
     11      10.1403      0.00000
     12      10.2200      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0218      1.00000
      2      -7.9938      1.00000
      3      -4.7671      1.00000
      4      -0.6262      1.00000
      5       3.7803     -0.00000
      6       5.9088     -0.00000
      7       6.4622     -0.00000
      8       6.7907     -0.00000
      9       7.9284      0.00000
     10       8.5355      0.00000
     11      10.1403      0.00000
     12      10.2200      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0218      1.00000
      2      -7.9938      1.00000
      3      -4.7671      1.00000
      4      -0.6262      1.00000
      5       3.7803     -0.00000
      6       5.9088     -0.00000
      7       6.4622     -0.00000
      8       6.7907     -0.00000
      9       7.9284      0.00000
     10       8.5355      0.00000
     11      10.1403      0.00000
     12      10.2200      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5270      1.00000
      2      -6.4873      1.00000
      3      -3.2541      1.00000
      4       0.7826      1.00000
      5       2.5055     -0.00001
      6       4.3602     -0.00000
      7       5.2350     -0.00000
      8       7.0587     -0.00000
      9       7.2774     -0.00000
     10       7.8416      0.00000
     11       8.1278      0.00000
     12       9.2950      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5270      1.00000
      2      -6.4873      1.00000
      3      -3.2541      1.00000
      4       0.7826      1.00000
      5       2.5055     -0.00001
      6       4.3602     -0.00000
      7       5.2350     -0.00000
      8       7.0587     -0.00000
      9       7.2774     -0.00000
     10       7.8416      0.00000
     11       8.1278      0.00000
     12       9.2950      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5270      1.00000
      2      -6.4873      1.00000
      3      -3.2541      1.00000
      4       0.7826      1.00000
      5       2.5055     -0.00001
      6       4.3602     -0.00000
      7       5.2350     -0.00000
      8       7.0587     -0.00000
      9       7.2774     -0.00000
     10       7.8416      0.00000
     11       8.1278      0.00000
     12       9.2950      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5270      1.00000
      2      -6.4873      1.00000
      3      -3.2541      1.00000
      4       0.7826      1.00000
      5       2.5055     -0.00001
      6       4.3602     -0.00000
      7       5.2350     -0.00000
      8       7.0587     -0.00000
      9       7.2774     -0.00000
     10       7.8416      0.00000
     11       8.1278      0.00000
     12       9.2950      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5270      1.00000
      2      -6.4873      1.00000
      3      -3.2541      1.00000
      4       0.7826      1.00000
      5       2.5055     -0.00001
      6       4.3602     -0.00000
      7       5.2350     -0.00000
      8       7.0587     -0.00000
      9       7.2774     -0.00000
     10       7.8416      0.00000
     11       8.1278      0.00000
     12       9.2950      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5270      1.00000
      2      -6.4873      1.00000
      3      -3.2541      1.00000
      4       0.7826      1.00000
      5       2.5055     -0.00001
      6       4.3602     -0.00000
      7       5.2350     -0.00000
      8       7.0587     -0.00000
      9       7.2774     -0.00000
     10       7.8416      0.00000
     11       8.1278      0.00000
     12       9.2950      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5269      1.00000
      2      -4.4800      1.00000
      3      -1.5030      1.00000
      4      -0.7714      1.00000
      5       1.1437      1.00001
      6       2.8707     -0.00000
      7       4.2223     -0.00000
      8       6.4765     -0.00000
      9       6.9740     -0.00000
     10       8.0616      0.00000
     11       8.6658      0.00000
     12       9.3432      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5269      1.00000
      2      -4.4800      1.00000
      3      -1.5030      1.00000
      4      -0.7714      1.00000
      5       1.1437      1.00001
      6       2.8707     -0.00000
      7       4.2223     -0.00000
      8       6.4765     -0.00000
      9       6.9740     -0.00000
     10       8.0616      0.00000
     11       8.6658      0.00000
     12       9.3432      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5269      1.00000
      2      -4.4800      1.00000
      3      -1.5030      1.00000
      4      -0.7714      1.00000
      5       1.1437      1.00001
      6       2.8707     -0.00000
      7       4.2223     -0.00000
      8       6.4765     -0.00000
      9       6.9740     -0.00000
     10       8.0616      0.00000
     11       8.6658      0.00000
     12       9.3432      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5269      1.00000
      2      -4.4800      1.00000
      3      -1.5030      1.00000
      4      -0.7714      1.00000
      5       1.1437      1.00001
      6       2.8707     -0.00000
      7       4.2223     -0.00000
      8       6.4765     -0.00000
      9       6.9740     -0.00000
     10       8.0616      0.00000
     11       8.6658      0.00000
     12       9.3432      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5269      1.00000
      2      -4.4800      1.00000
      3      -1.5030      1.00000
      4      -0.7714      1.00000
      5       1.1437      1.00001
      6       2.8707     -0.00000
      7       4.2223     -0.00000
      8       6.4765     -0.00000
      9       6.9740     -0.00000
     10       8.0616      0.00000
     11       8.6658      0.00000
     12       9.3432      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5269      1.00000
      2      -4.4800      1.00000
      3      -1.5030      1.00000
      4      -0.7714      1.00000
      5       1.1437      1.00001
      6       2.8707     -0.00000
      7       4.2223     -0.00000
      8       6.4765     -0.00000
      9       6.9740     -0.00000
     10       8.0616      0.00000
     11       8.6658      0.00000
     12       9.3432      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0324      1.00000
      2      -4.0221      1.00000
      3      -2.2983      1.00000
      4      -1.6205      1.00000
      5       1.1976      1.00004
      6       1.5716      1.03525
      7       5.1145     -0.00000
      8       5.1814     -0.00000
      9       6.5724     -0.00000
     10       8.2866      0.00000
     11       9.0055      0.00000
     12       9.3809      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0324      1.00000
      2      -4.0221      1.00000
      3      -2.2983      1.00000
      4      -1.6205      1.00000
      5       1.1976      1.00004
      6       1.5716      1.03525
      7       5.1145     -0.00000
      8       5.1814     -0.00000
      9       6.5724     -0.00000
     10       8.2866      0.00000
     11       9.0055      0.00000
     12       9.3809      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0324      1.00000
      2      -4.0221      1.00000
      3      -2.2983      1.00000
      4      -1.6205      1.00000
      5       1.1976      1.00004
      6       1.5716      1.03525
      7       5.1145     -0.00000
      8       5.1814     -0.00000
      9       6.5724     -0.00000
     10       8.2866      0.00000
     11       9.0055      0.00000
     12       9.3809      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7764      1.00000
      2      -6.7377      1.00000
      3      -3.5027      1.00000
      4       0.5893      1.00000
      5       4.3253     -0.00000
      6       4.7038     -0.00000
      7       5.4226     -0.00000
      8       6.3102     -0.00000
      9       7.0763     -0.00000
     10       7.4104      0.00000
     11       7.7156      0.00000
     12       9.6516      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.7764      1.00000
      2      -6.7377      1.00000
      3      -3.5027      1.00000
      4       0.5893      1.00000
      5       4.3253     -0.00000
      6       4.7038     -0.00000
      7       5.4226     -0.00000
      8       6.3102     -0.00000
      9       7.0763     -0.00000
     10       7.4104      0.00000
     11       7.7156      0.00000
     12       9.6516      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7764      1.00000
      2      -6.7377      1.00000
      3      -3.5027      1.00000
      4       0.5893      1.00000
      5       4.3253     -0.00000
      6       4.7038     -0.00000
      7       5.4226     -0.00000
      8       6.3102     -0.00000
      9       7.0763     -0.00000
     10       7.4104      0.00000
     11       7.7156      0.00000
     12       9.6516      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0274      1.00000
      2      -4.9760      1.00000
      3      -1.7717      1.00000
      4       1.1098      1.00000
      5       2.3885     -0.00025
      6       3.2632     -0.00000
      7       3.8579     -0.00000
      8       5.6072     -0.00000
      9       6.4669     -0.00000
     10       6.6946     -0.00000
     11       8.5154      0.00000
     12       9.0272      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0274      1.00000
      2      -4.9760      1.00000
      3      -1.7717      1.00000
      4       1.1098      1.00000
      5       2.3885     -0.00025
      6       3.2632     -0.00000
      7       3.8579     -0.00000
      8       5.6072     -0.00000
      9       6.4669     -0.00000
     10       6.6946     -0.00000
     11       8.5154      0.00000
     12       9.0272      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0274      1.00000
      2      -4.9760      1.00000
      3      -1.7717      1.00000
      4       1.1098      1.00000
      5       2.3885     -0.00025
      6       3.2632     -0.00000
      7       3.8579     -0.00000
      8       5.6072     -0.00000
      9       6.4669     -0.00000
     10       6.6946     -0.00000
     11       8.5154      0.00000
     12       9.0272      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0274      1.00000
      2      -4.9760      1.00000
      3      -1.7717      1.00000
      4       1.1098      1.00000
      5       2.3885     -0.00025
      6       3.2632     -0.00000
      7       3.8579     -0.00000
      8       5.6072     -0.00000
      9       6.4669     -0.00000
     10       6.6946     -0.00000
     11       8.5154      0.00000
     12       9.0272      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0274      1.00000
      2      -4.9760      1.00000
      3      -1.7717      1.00000
      4       1.1098      1.00000
      5       2.3885     -0.00025
      6       3.2632     -0.00000
      7       3.8579     -0.00000
      8       5.6072     -0.00000
      9       6.4669     -0.00000
     10       6.6946     -0.00000
     11       8.5154      0.00000
     12       9.0272      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0274      1.00000
      2      -4.9760      1.00000
      3      -1.7717      1.00000
      4       1.1098      1.00000
      5       2.3885     -0.00025
      6       3.2632     -0.00000
      7       3.8579     -0.00000
      8       5.6072     -0.00000
      9       6.4669     -0.00000
     10       6.6946     -0.00000
     11       8.5154      0.00000
     12       9.0272      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7737      1.00000
      2      -2.7438      1.00000
      3      -2.0529      1.00000
      4      -0.1060      1.00000
      5       0.8004      1.00000
      6       2.8492     -0.00000
      7       3.7614     -0.00000
      8       4.5903     -0.00000
      9       5.4997     -0.00000
     10       6.9113     -0.00000
     11       8.2912      0.00000
     12       8.5495      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7737      1.00000
      2      -2.7438      1.00000
      3      -2.0529      1.00000
      4      -0.1060      1.00000
      5       0.8004      1.00000
      6       2.8492     -0.00000
      7       3.7614     -0.00000
      8       4.5903     -0.00000
      9       5.4997     -0.00000
     10       6.9113     -0.00000
     11       8.2912      0.00000
     12       8.5495      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7737      1.00000
      2      -2.7438      1.00000
      3      -2.0529      1.00000
      4      -0.1060      1.00000
      5       0.8004      1.00000
      6       2.8492     -0.00000
      7       3.7614     -0.00000
      8       4.5903     -0.00000
      9       5.4997     -0.00000
     10       6.9113     -0.00000
     11       8.2912      0.00000
     12       8.5495      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7737      1.00000
      2      -2.7438      1.00000
      3      -2.0529      1.00000
      4      -0.1060      1.00000
      5       0.8004      1.00000
      6       2.8492     -0.00000
      7       3.7614     -0.00000
      8       4.5903     -0.00000
      9       5.4997     -0.00000
     10       6.9113     -0.00000
     11       8.2912      0.00000
     12       8.5495      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7737      1.00000
      2      -2.7438      1.00000
      3      -2.0529      1.00000
      4      -0.1060      1.00000
      5       0.8004      1.00000
      6       2.8492     -0.00000
      7       3.7614     -0.00000
      8       4.5903     -0.00000
      9       5.4997     -0.00000
     10       6.9113     -0.00000
     11       8.2912      0.00000
     12       8.5495      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7737      1.00000
      2      -2.7438      1.00000
      3      -2.0529      1.00000
      4      -0.1060      1.00000
      5       0.8004      1.00000
      6       2.8492     -0.00000
      7       3.7614     -0.00000
      8       4.5903     -0.00000
      9       5.4997     -0.00000
     10       6.9113     -0.00000
     11       8.2912      0.00000
     12       8.5495      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0232      1.00000
      2      -2.9725      1.00000
      3      -0.1690      1.00000
      4       0.3505      1.00000
      5       0.9108      1.00000
      6       2.1646     -0.01855
      7       3.0469     -0.00000
      8       4.3370     -0.00000
      9       5.6096     -0.00000
     10       5.9156     -0.00000
     11       7.9621      0.00000
     12       9.0740      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0232      1.00000
      2      -2.9725      1.00000
      3      -0.1690      1.00000
      4       0.3505      1.00000
      5       0.9108      1.00000
      6       2.1646     -0.01855
      7       3.0469     -0.00000
      8       4.3370     -0.00000
      9       5.6096     -0.00000
     10       5.9156     -0.00000
     11       7.9621      0.00000
     12       9.0740      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0232      1.00000
      2      -2.9725      1.00000
      3      -0.1690      1.00000
      4       0.3505      1.00000
      5       0.9108      1.00000
      6       2.1646     -0.01855
      7       3.0469     -0.00000
      8       4.3370     -0.00000
      9       5.6096     -0.00000
     10       5.9156     -0.00000
     11       7.9621      0.00000
     12       9.0740      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.5514      1.00000
      2      -2.5128      1.00000
      3      -0.8533      1.00000
      4      -0.1448      1.00000
      5       0.1477      1.00000
      6       1.8946      0.22372
      7       3.2174     -0.00000
      8       3.2340     -0.00000
      9       5.4930     -0.00000
     10       6.5505     -0.00000
     11       6.5946     -0.00000
     12       8.7063      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5514      1.00000
      2      -2.5128      1.00000
      3      -0.8533      1.00000
      4      -0.1448      1.00000
      5       0.1477      1.00000
      6       1.8946      0.22372
      7       3.2174     -0.00000
      8       3.2340     -0.00000
      9       5.4930     -0.00000
     10       6.5505     -0.00000
     11       6.5946     -0.00000
     12       8.7063      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5514      1.00000
      2      -2.5128      1.00000
      3      -0.8533      1.00000
      4      -0.1448      1.00000
      5       0.1477      1.00000
      6       1.8946      0.22372
      7       3.2174     -0.00000
      8       3.2340     -0.00000
      9       5.4930     -0.00000
     10       6.5505     -0.00000
     11       6.5946     -0.00000
     12       8.7063      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  -0.002  -0.000  -0.000  -0.006  -0.000
 13.851  23.642  -0.000  -0.003  -0.000  -0.000  -0.010  -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
 -0.006  -0.010   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  15.796
 pseudopotential strength for first ion, spin component:           2
  8.113  13.851  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.851  23.642  -0.000  -0.003  -0.000  -0.000  -0.010  -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
 -0.006  -0.010   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  15.796
 total augmentation occupancy for first ion, spin component:           1
117.445 -62.717   0.000  -0.285  -0.000   0.000   0.009   0.000
-62.717  33.492  -0.000   0.143   0.000  -0.000  -0.004  -0.000
  0.000  -0.000   2.065   0.000  -0.000  -0.321  -0.000   0.000
 -0.285   0.143   0.000   1.693  -0.000  -0.000  -0.260   0.000
 -0.000   0.000  -0.000  -0.000   2.065   0.000   0.000  -0.321
  0.000  -0.000  -0.321  -0.000   0.000   0.050  -0.000  -0.000
  0.009  -0.004  -0.000  -0.260   0.000  -0.000   0.040  -0.000
  0.000  -0.000   0.000   0.000  -0.321  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0006: real time      0.0006
    FORHF :  cpu time     58.7533: real time     58.9794
    FORNL :  cpu time      0.0322: real time      0.0323
    FORCOR:  cpu time      1.0883: real time      1.0908
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.390E-06 0.132E-06 0.119E+03   -.856E-13 -.482E-13 -.118E+03   -.482E-06 -.194E-06 -.917E+00
   -.725E-06 -.146E-07 -.502E-01   0.129E-12 0.720E-13 0.437E-01   0.797E-06 0.444E-07 0.103E-01
   -.233E-06 0.999E-07 -.119E+03   -.411E-13 -.243E-13 0.118E+03   0.324E-06 -.107E-06 0.893E+00
 -----------------------------------------------------------------------------------------------
   -.102E-06 0.515E-06 0.828E-02   0.258E-14 -.536E-15 0.000E+00   0.639E-06 -.256E-06 -.143E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000000     -0.007562
      2.85746      1.64976      2.35788         0.000001      0.000001      0.005412
      0.00000      0.00000      4.71898        -0.000000     -0.000000      0.002150
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000     -0.006754


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.15063037 eV

  energy  without entropy=       -8.14944316  energy(sigma->0) =       -8.15023464
 
 d Force = 0.5597517E-03[ 0.115E-03, 0.100E-02]  d Energy = 0.5715738E-03-0.118E-04
 d Force = 0.1407114E+01[ 0.140E+01, 0.141E+01]  d Ewald  = 0.1407116E+01-0.195E-05


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


    POTLOK:  cpu time      1.0941: real time      1.0966


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




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


    WAVPRE:  cpu time      0.0026: real time      0.0404
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0274: real time      0.0275
    POTLOK:  cpu time      1.0967: real time      1.0993
    EDDIAG:  cpu time    103.0172: real time    103.4145
    CHARGE:  cpu time      0.0677: real time      0.0680
 writing wavefunctions
     LOOP+:  cpu time   1524.5265: real time   1530.6611


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


    POTLOK:  cpu time      0.3259: real time      0.3270
    SETDIJ:  cpu time      0.7718: real time      0.7732
    TRIAL :  cpu time    103.5915: real time    103.9928
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0676: real time      0.0679
    --------------------------------------------
      LOOP:  cpu time    104.7613: real time    105.2332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8761462E-04  (-0.4197099E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034069 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.61561258
  -Hartree energ DENC   =      -321.70355759
  -exchange      EXHF   =        19.62135664
  -V(xc)+E(xc)   XCENC  =       -50.27007022
  PAW double counting   =     63186.32780927   -63125.75396603
  entropy T*S    EENTRO =        -0.00118222
  eigenvalues    EBANDS =       -32.21243035
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15053439 eV

  energy without entropy =       -8.14935217  energy(sigma->0) =       -8.15014032
  exchange ACFDT corr.  =        -0.00112981  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3269: real time      0.3280
    SETDIJ:  cpu time      0.7719: real time      0.7732
    TRIAL :  cpu time    103.4341: real time    103.8201
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0681: real time      0.0683
    --------------------------------------------
      LOOP:  cpu time    104.6030: real time    104.9917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3656917E-04  (-0.4220568E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034039 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.61561258
  -Hartree energ DENC   =      -321.67245032
  -exchange      EXHF   =        19.62104580
  -V(xc)+E(xc)   XCENC  =       -50.27017564
  PAW double counting   =     63189.58467508   -63129.01084720
  entropy T*S    EENTRO =        -0.00117898
  eigenvalues    EBANDS =       -32.24314526
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15057096 eV

  energy without entropy =       -8.14939198  energy(sigma->0) =       -8.15017796
  exchange ACFDT corr.  =        -0.00112845  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3285: real time      0.3296
    SETDIJ:  cpu time      0.7727: real time      0.7741
    TRIAL :  cpu time    103.3520: real time    103.7476
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0682: real time      0.0685
    --------------------------------------------
      LOOP:  cpu time    104.5235: real time    104.9219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3411491E-04  (-0.2677030E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034004 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.61561258
  -Hartree energ DENC   =      -321.64057748
  -exchange      EXHF   =        19.62070482
  -V(xc)+E(xc)   XCENC  =       -50.27029341
  PAW double counting   =     63195.29806523   -63134.72425885
  entropy T*S    EENTRO =        -0.00117644
  eigenvalues    EBANDS =       -32.27457521
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15060507 eV

  energy without entropy =       -8.14942863  energy(sigma->0) =       -8.15021293
  exchange ACFDT corr.  =        -0.00112684  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3269: real time      0.3280
    SETDIJ:  cpu time      0.7685: real time      0.7698
    TRIAL :  cpu time    103.7932: real time    104.1926
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0677: real time      0.0680
    --------------------------------------------
      LOOP:  cpu time    104.9584: real time    105.3605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2087616E-04  (-0.1449633E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033970 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.61561258
  -Hartree energ DENC   =      -321.62449846
  -exchange      EXHF   =        19.62049356
  -V(xc)+E(xc)   XCENC  =       -50.27037094
  PAW double counting   =     63203.07876024   -63142.50497061
  entropy T*S    EENTRO =        -0.00117494
  eigenvalues    EBANDS =       -32.29037209
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15062595 eV

  energy without entropy =       -8.14945101  energy(sigma->0) =       -8.15023430
  exchange ACFDT corr.  =        -0.00112563  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3279: real time      0.3290
    SETDIJ:  cpu time      0.7721: real time      0.7734
    TRIAL :  cpu time    103.8277: real time    104.2240
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0676: real time      0.0679
    --------------------------------------------
      LOOP:  cpu time    104.9973: real time    105.3962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1117904E-04  (-0.7529303E-05)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033937 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.61561258
  -Hartree energ DENC   =      -321.62428301
  -exchange      EXHF   =        19.62043200
  -V(xc)+E(xc)   XCENC  =       -50.27040040
  PAW double counting   =     63211.76568684   -63151.19188446
  entropy T*S    EENTRO =        -0.00117423
  eigenvalues    EBANDS =       -32.29052196
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15063713 eV

  energy without entropy =       -8.14946289  energy(sigma->0) =       -8.15024572
  exchange ACFDT corr.  =        -0.00112496  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3272: real time      0.3282
    SETDIJ:  cpu time      0.7715: real time      0.7728
    TRIAL :  cpu time    103.8115: real time    104.2100
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time    103.3261: real time    103.7250
    CHARGE:  cpu time      0.0677: real time      0.0679
    --------------------------------------------
      LOOP:  cpu time    208.3060: real time    209.1061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5801746E-05  (-0.3982819E-05)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033904 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.61561258
  -Hartree energ DENC   =      -321.63148845
  -exchange      EXHF   =        19.62052247
  -V(xc)+E(xc)   XCENC  =       -50.27039630
  PAW double counting   =     63220.94112122   -63160.36734659
  entropy T*S    EENTRO =        -0.00117390
  eigenvalues    EBANDS =       -32.28333172
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15064293 eV

  energy without entropy =       -8.14946903  energy(sigma->0) =       -8.15025163
  exchange ACFDT corr.  =        -0.00112469  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0324


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2491       2 -71.1023       3 -71.2502
 
 
 
 E-fermi :   1.8256     XC(G=0):  -4.4041     alpha+bet : -7.1006

 Fermi energy:         1.8256480371

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7584      1.00000
      2      -9.7439      1.00000
      3      -6.5383      1.00000
      4      -2.3598      1.00000
      5       2.3460     -0.00072
      6       4.8662     -0.00000
      7       5.2169     -0.00000
      8       9.0976      0.00000
      9       9.4192      0.00000
     10      15.0272      0.00000
     11      15.0279      0.00000
     12      15.1515      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5101      1.00000
      2      -9.4943      1.00000
      3      -6.2861      1.00000
      4      -2.1132      1.00000
      5       2.5579     -0.00000
      6       5.0698     -0.00000
      7       5.4190     -0.00000
      8       9.2661      0.00000
      9       9.6057      0.00000
     10      11.8447      0.00000
     11      13.2221      0.00000
     12      13.2872      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5101      1.00000
      2      -9.4943      1.00000
      3      -6.2861      1.00000
      4      -2.1132      1.00000
      5       2.5579     -0.00000
      6       5.0698     -0.00000
      7       5.4190     -0.00000
      8       9.2661      0.00000
      9       9.6057      0.00000
     10      11.8447      0.00000
     11      13.2221      0.00000
     12      13.2872      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5101      1.00000
      2      -9.4943      1.00000
      3      -6.2861      1.00000
      4      -2.1132      1.00000
      5       2.5579     -0.00000
      6       5.0698     -0.00000
      7       5.4190     -0.00000
      8       9.2661      0.00000
      9       9.6057      0.00000
     10      11.8447      0.00000
     11      13.2221      0.00000
     12      13.2872      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7650      1.00000
      2      -8.7444      1.00000
      3      -5.5280      1.00000
      4      -1.3701      1.00000
      5       3.1838     -0.00000
      6       5.6583     -0.00000
      7       6.0142     -0.00000
      8       7.9604      0.00000
      9       9.5347      0.00000
     10       9.9108      0.00000
     11      10.3304      0.00000
     12      11.6946      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7650      1.00000
      2      -8.7444      1.00000
      3      -5.5280      1.00000
      4      -1.3701      1.00000
      5       3.1838     -0.00000
      6       5.6583     -0.00000
      7       6.0142     -0.00000
      8       7.9604      0.00000
      9       9.5347      0.00000
     10       9.9108      0.00000
     11      10.3304      0.00000
     12      11.6946      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7650      1.00000
      2      -8.7444      1.00000
      3      -5.5280      1.00000
      4      -1.3701      1.00000
      5       3.1838     -0.00000
      6       5.6583     -0.00000
      7       6.0142     -0.00000
      8       7.9604      0.00000
      9       9.5347      0.00000
     10       9.9108      0.00000
     11      10.3304      0.00000
     12      11.6946      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5214      1.00000
      2      -7.4917      1.00000
      3      -4.2632      1.00000
      4      -0.1413      1.00000
      5       3.7828     -0.00000
      6       4.5863     -0.00000
      7       6.0306     -0.00000
      8       6.7685     -0.00000
      9       7.0778     -0.00000
     10       8.7670      0.00000
     11      10.5325      0.00000
     12      10.7913      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5214      1.00000
      2      -7.4917      1.00000
      3      -4.2632      1.00000
      4      -0.1413      1.00000
      5       3.7828     -0.00000
      6       4.5863     -0.00000
      7       6.0306     -0.00000
      8       6.7685     -0.00000
      9       7.0778     -0.00000
     10       8.7670      0.00000
     11      10.5325      0.00000
     12      10.7913      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5214      1.00000
      2      -7.4917      1.00000
      3      -4.2632      1.00000
      4      -0.1413      1.00000
      5       3.7828     -0.00000
      6       4.5863     -0.00000
      7       6.0306     -0.00000
      8       6.7685     -0.00000
      9       7.0778     -0.00000
     10       8.7670      0.00000
     11      10.5325      0.00000
     12      10.7913      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.7752      1.00000
      2      -5.7341      1.00000
      3      -2.5192      1.00000
      4       0.3946      1.00000
      5       1.7336      0.84495
      6       2.5991     -0.00000
      7       5.5683     -0.00000
      8       5.8079     -0.00000
      9       8.1824      0.00000
     10       8.4465      0.00000
     11       9.1522      0.00000
     12       9.7495      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7752      1.00000
      2      -5.7341      1.00000
      3      -2.5192      1.00000
      4       0.3946      1.00000
      5       1.7336      0.84495
      6       2.5991     -0.00000
      7       5.5683     -0.00000
      8       5.8079     -0.00000
      9       8.1824      0.00000
     10       8.4465      0.00000
     11       9.1522      0.00000
     12       9.7495      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7752      1.00000
      2      -5.7341      1.00000
      3      -2.5192      1.00000
      4       0.3946      1.00000
      5       1.7336      0.84495
      6       2.5991     -0.00000
      7       5.5683     -0.00000
      8       5.8079     -0.00000
      9       8.1824      0.00000
     10       8.4465      0.00000
     11       9.1522      0.00000
     12       9.7495      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5226      1.00000
      2      -3.4996      1.00000
      3      -2.7891      1.00000
      4      -0.8429      1.00000
      5       0.0954      1.00000
      6       2.5650     -0.00000
      7       3.8514     -0.00000
      8       6.2211     -0.00000
      9       7.7554      0.00000
     10       9.3556      0.00000
     11       9.6123      0.00000
     12      10.9854      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5226      1.00000
      2      -3.4996      1.00000
      3      -2.7891      1.00000
      4      -0.8429      1.00000
      5       0.0954      1.00000
      6       2.5650     -0.00000
      7       3.8514     -0.00000
      8       6.2211     -0.00000
      9       7.7554      0.00000
     10       9.3556      0.00000
     11       9.6123      0.00000
     12      10.9854      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5226      1.00000
      2      -3.4996      1.00000
      3      -2.7891      1.00000
      4      -0.8429      1.00000
      5       0.0954      1.00000
      6       2.5650     -0.00000
      7       3.8514     -0.00000
      8       6.2211     -0.00000
      9       7.7554      0.00000
     10       9.3556      0.00000
     11       9.6123      0.00000
     12      10.9854      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0135      1.00000
      2      -8.9945      1.00000
      3      -5.7809      1.00000
      4      -1.6179      1.00000
      5       2.9780     -0.00000
      6       5.4708     -0.00000
      7       5.8201     -0.00000
      8       9.3900      0.00000
      9       9.7892      0.00000
     10      10.2806      0.00000
     11      10.2867      0.00000
     12      11.4006      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0135      1.00000
      2      -8.9945      1.00000
      3      -5.7809      1.00000
      4      -1.6179      1.00000
      5       2.9780     -0.00000
      6       5.4708     -0.00000
      7       5.8201     -0.00000
      8       9.3900      0.00000
      9       9.7892      0.00000
     10      10.2806      0.00000
     11      10.2867      0.00000
     12      11.4006      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0135      1.00000
      2      -8.9945      1.00000
      3      -5.7809      1.00000
      4      -1.6179      1.00000
      5       2.9780     -0.00000
      6       5.4708     -0.00000
      7       5.8201     -0.00000
      8       9.3900      0.00000
      9       9.7892      0.00000
     10      10.2806      0.00000
     11      10.2867      0.00000
     12      11.4006      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0191      1.00000
      2      -7.9929      1.00000
      3      -4.7684      1.00000
      4      -0.6266      1.00000
      5       3.7786     -0.00000
      6       5.9100     -0.00000
      7       6.4623     -0.00000
      8       6.7910     -0.00000
      9       7.9292      0.00000
     10       8.5378      0.00000
     11      10.1404      0.00000
     12      10.2190      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0191      1.00000
      2      -7.9929      1.00000
      3      -4.7684      1.00000
      4      -0.6266      1.00000
      5       3.7786     -0.00000
      6       5.9100     -0.00000
      7       6.4623     -0.00000
      8       6.7910     -0.00000
      9       7.9292      0.00000
     10       8.5378      0.00000
     11      10.1404      0.00000
     12      10.2190      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0191      1.00000
      2      -7.9929      1.00000
      3      -4.7684      1.00000
      4      -0.6266      1.00000
      5       3.7786     -0.00000
      6       5.9100     -0.00000
      7       6.4623     -0.00000
      8       6.7910     -0.00000
      9       7.9292      0.00000
     10       8.5378      0.00000
     11      10.1404      0.00000
     12      10.2190      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0191      1.00000
      2      -7.9929      1.00000
      3      -4.7684      1.00000
      4      -0.6266      1.00000
      5       3.7786     -0.00000
      6       5.9100     -0.00000
      7       6.4623     -0.00000
      8       6.7910     -0.00000
      9       7.9292      0.00000
     10       8.5378      0.00000
     11      10.1404      0.00000
     12      10.2190      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0191      1.00000
      2      -7.9929      1.00000
      3      -4.7684      1.00000
      4      -0.6266      1.00000
      5       3.7786     -0.00000
      6       5.9100     -0.00000
      7       6.4623     -0.00000
      8       6.7910     -0.00000
      9       7.9292      0.00000
     10       8.5378      0.00000
     11      10.1404      0.00000
     12      10.2190      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0191      1.00000
      2      -7.9929      1.00000
      3      -4.7684      1.00000
      4      -0.6266      1.00000
      5       3.7786     -0.00000
      6       5.9100     -0.00000
      7       6.4623     -0.00000
      8       6.7910     -0.00000
      9       7.9292      0.00000
     10       8.5378      0.00000
     11      10.1404      0.00000
     12      10.2190      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5243      1.00000
      2      -6.4864      1.00000
      3      -3.2553      1.00000
      4       0.7825      1.00000
      5       2.5079     -0.00001
      6       4.3610     -0.00000
      7       5.2334     -0.00000
      8       7.0591     -0.00000
      9       7.2772     -0.00000
     10       7.8412      0.00000
     11       8.1282      0.00000
     12       9.2954      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5243      1.00000
      2      -6.4864      1.00000
      3      -3.2553      1.00000
      4       0.7825      1.00000
      5       2.5079     -0.00001
      6       4.3610     -0.00000
      7       5.2334     -0.00000
      8       7.0591     -0.00000
      9       7.2772     -0.00000
     10       7.8412      0.00000
     11       8.1282      0.00000
     12       9.2954      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5243      1.00000
      2      -6.4864      1.00000
      3      -3.2553      1.00000
      4       0.7825      1.00000
      5       2.5079     -0.00001
      6       4.3610     -0.00000
      7       5.2334     -0.00000
      8       7.0591     -0.00000
      9       7.2772     -0.00000
     10       7.8412      0.00000
     11       8.1282      0.00000
     12       9.2954      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5243      1.00000
      2      -6.4864      1.00000
      3      -3.2553      1.00000
      4       0.7825      1.00000
      5       2.5079     -0.00001
      6       4.3610     -0.00000
      7       5.2334     -0.00000
      8       7.0591     -0.00000
      9       7.2772     -0.00000
     10       7.8412      0.00000
     11       8.1282      0.00000
     12       9.2954      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5243      1.00000
      2      -6.4864      1.00000
      3      -3.2553      1.00000
      4       0.7825      1.00000
      5       2.5079     -0.00001
      6       4.3610     -0.00000
      7       5.2334     -0.00000
      8       7.0591     -0.00000
      9       7.2772     -0.00000
     10       7.8412      0.00000
     11       8.1282      0.00000
     12       9.2954      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5243      1.00000
      2      -6.4864      1.00000
      3      -3.2553      1.00000
      4       0.7825      1.00000
      5       2.5079     -0.00001
      6       4.3610     -0.00000
      7       5.2334     -0.00000
      8       7.0591     -0.00000
      9       7.2772     -0.00000
     10       7.8412      0.00000
     11       8.1282      0.00000
     12       9.2954      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5242      1.00000
      2      -4.4791      1.00000
      3      -1.5026      1.00000
      4      -0.7703      1.00000
      5       1.1444      1.00001
      6       2.8703     -0.00000
      7       4.2210     -0.00000
      8       6.4770     -0.00000
      9       6.9741     -0.00000
     10       8.0612      0.00000
     11       8.6663      0.00000
     12       9.3428      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5242      1.00000
      2      -4.4791      1.00000
      3      -1.5026      1.00000
      4      -0.7703      1.00000
      5       1.1444      1.00001
      6       2.8703     -0.00000
      7       4.2210     -0.00000
      8       6.4770     -0.00000
      9       6.9741     -0.00000
     10       8.0612      0.00000
     11       8.6663      0.00000
     12       9.3428      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5242      1.00000
      2      -4.4791      1.00000
      3      -1.5026      1.00000
      4      -0.7703      1.00000
      5       1.1444      1.00001
      6       2.8703     -0.00000
      7       4.2210     -0.00000
      8       6.4770     -0.00000
      9       6.9741     -0.00000
     10       8.0612      0.00000
     11       8.6663      0.00000
     12       9.3428      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5242      1.00000
      2      -4.4791      1.00000
      3      -1.5026      1.00000
      4      -0.7703      1.00000
      5       1.1444      1.00001
      6       2.8703     -0.00000
      7       4.2210     -0.00000
      8       6.4770     -0.00000
      9       6.9741     -0.00000
     10       8.0612      0.00000
     11       8.6663      0.00000
     12       9.3428      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5242      1.00000
      2      -4.4791      1.00000
      3      -1.5026      1.00000
      4      -0.7703      1.00000
      5       1.1444      1.00001
      6       2.8703     -0.00000
      7       4.2210     -0.00000
      8       6.4770     -0.00000
      9       6.9741     -0.00000
     10       8.0612      0.00000
     11       8.6663      0.00000
     12       9.3428      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5242      1.00000
      2      -4.4791      1.00000
      3      -1.5026      1.00000
      4      -0.7703      1.00000
      5       1.1444      1.00001
      6       2.8703     -0.00000
      7       4.2210     -0.00000
      8       6.4770     -0.00000
      9       6.9741     -0.00000
     10       8.0612      0.00000
     11       8.6663      0.00000
     12       9.3428      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0295      1.00000
      2      -4.0195      1.00000
      3      -2.2971      1.00000
      4      -1.6199      1.00000
      5       1.1964      1.00004
      6       1.5702      1.03514
      7       5.1144     -0.00000
      8       5.1807     -0.00000
      9       6.5746     -0.00000
     10       8.2869      0.00000
     11       9.0037      0.00000
     12       9.3796      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0295      1.00000
      2      -4.0195      1.00000
      3      -2.2971      1.00000
      4      -1.6199      1.00000
      5       1.1964      1.00004
      6       1.5702      1.03514
      7       5.1144     -0.00000
      8       5.1807     -0.00000
      9       6.5746     -0.00000
     10       8.2869      0.00000
     11       9.0037      0.00000
     12       9.3796      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0295      1.00000
      2      -4.0195      1.00000
      3      -2.2971      1.00000
      4      -1.6199      1.00000
      5       1.1964      1.00004
      6       1.5702      1.03514
      7       5.1144     -0.00000
      8       5.1807     -0.00000
      9       6.5746     -0.00000
     10       8.2869      0.00000
     11       9.0037      0.00000
     12       9.3796      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7737      1.00000
      2      -6.7368      1.00000
      3      -3.5040      1.00000
      4       0.5890      1.00000
      5       4.3261     -0.00000
      6       4.7064     -0.00000
      7       5.4225     -0.00000
      8       6.3111     -0.00000
      9       7.0767     -0.00000
     10       7.4097      0.00000
     11       7.7150      0.00000
     12       9.6456      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.7737      1.00000
      2      -6.7368      1.00000
      3      -3.5040      1.00000
      4       0.5890      1.00000
      5       4.3261     -0.00000
      6       4.7064     -0.00000
      7       5.4225     -0.00000
      8       6.3111     -0.00000
      9       7.0767     -0.00000
     10       7.4097      0.00000
     11       7.7150      0.00000
     12       9.6502      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7737      1.00000
      2      -6.7368      1.00000
      3      -3.5040      1.00000
      4       0.5890      1.00000
      5       4.3261     -0.00000
      6       4.7064     -0.00000
      7       5.4225     -0.00000
      8       6.3112     -0.00000
      9       7.0767     -0.00000
     10       7.4097      0.00000
     11       7.7150      0.00000
     12       9.6499      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0247      1.00000
      2      -4.9751      1.00000
      3      -1.7728      1.00000
      4       1.1122      1.00000
      5       2.3886     -0.00025
      6       3.2640     -0.00000
      7       3.8602     -0.00000
      8       5.6075     -0.00000
      9       6.4657     -0.00000
     10       6.6928     -0.00000
     11       8.5141      0.00000
     12       9.0264      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0247      1.00000
      2      -4.9751      1.00000
      3      -1.7728      1.00000
      4       1.1122      1.00000
      5       2.3886     -0.00025
      6       3.2640     -0.00000
      7       3.8602     -0.00000
      8       5.6075     -0.00000
      9       6.4657     -0.00000
     10       6.6928     -0.00000
     11       8.5141      0.00000
     12       9.0264      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0247      1.00000
      2      -4.9751      1.00000
      3      -1.7728      1.00000
      4       1.1122      1.00000
      5       2.3886     -0.00025
      6       3.2640     -0.00000
      7       3.8602     -0.00000
      8       5.6075     -0.00000
      9       6.4657     -0.00000
     10       6.6928     -0.00000
     11       8.5141      0.00000
     12       9.0263      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0247      1.00000
      2      -4.9751      1.00000
      3      -1.7728      1.00000
      4       1.1122      1.00000
      5       2.3886     -0.00025
      6       3.2640     -0.00000
      7       3.8602     -0.00000
      8       5.6075     -0.00000
      9       6.4657     -0.00000
     10       6.6928     -0.00000
     11       8.5141      0.00000
     12       9.0263      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0247      1.00000
      2      -4.9751      1.00000
      3      -1.7728      1.00000
      4       1.1122      1.00000
      5       2.3886     -0.00025
      6       3.2640     -0.00000
      7       3.8602     -0.00000
      8       5.6075     -0.00000
      9       6.4657     -0.00000
     10       6.6928     -0.00000
     11       8.5141      0.00000
     12       9.0264      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0247      1.00000
      2      -4.9751      1.00000
      3      -1.7728      1.00000
      4       1.1122      1.00000
      5       2.3886     -0.00025
      6       3.2640     -0.00000
      7       3.8602     -0.00000
      8       5.6075     -0.00000
      9       6.4657     -0.00000
     10       6.6928     -0.00000
     11       8.5141      0.00000
     12       9.0264      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7709      1.00000
      2      -2.7427      1.00000
      3      -2.0502      1.00000
      4      -0.1055      1.00000
      5       0.7996      1.00000
      6       2.8501     -0.00000
      7       3.7617     -0.00000
      8       4.5901     -0.00000
      9       5.5003     -0.00000
     10       6.9107     -0.00000
     11       8.2897      0.00000
     12       8.5478      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7709      1.00000
      2      -2.7427      1.00000
      3      -2.0502      1.00000
      4      -0.1055      1.00000
      5       0.7996      1.00000
      6       2.8501     -0.00000
      7       3.7617     -0.00000
      8       4.5901     -0.00000
      9       5.5003     -0.00000
     10       6.9107     -0.00000
     11       8.2897      0.00000
     12       8.5478      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7709      1.00000
      2      -2.7427      1.00000
      3      -2.0502      1.00000
      4      -0.1055      1.00000
      5       0.7996      1.00000
      6       2.8501     -0.00000
      7       3.7617     -0.00000
      8       4.5901     -0.00000
      9       5.5003     -0.00000
     10       6.9107     -0.00000
     11       8.2897      0.00000
     12       8.5478      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7709      1.00000
      2      -2.7427      1.00000
      3      -2.0502      1.00000
      4      -0.1055      1.00000
      5       0.7996      1.00000
      6       2.8501     -0.00000
      7       3.7617     -0.00000
      8       4.5901     -0.00000
      9       5.5003     -0.00000
     10       6.9107     -0.00000
     11       8.2897      0.00000
     12       8.5478      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7709      1.00000
      2      -2.7427      1.00000
      3      -2.0502      1.00000
      4      -0.1055      1.00000
      5       0.7996      1.00000
      6       2.8501     -0.00000
      7       3.7617     -0.00000
      8       4.5901     -0.00000
      9       5.5003     -0.00000
     10       6.9107     -0.00000
     11       8.2897      0.00000
     12       8.5478      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7709      1.00000
      2      -2.7427      1.00000
      3      -2.0502      1.00000
      4      -0.1055      1.00000
      5       0.7996      1.00000
      6       2.8501     -0.00000
      7       3.7617     -0.00000
      8       4.5901     -0.00000
      9       5.5003     -0.00000
     10       6.9107     -0.00000
     11       8.2897      0.00000
     12       8.5478      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0204      1.00000
      2      -2.9715      1.00000
      3      -0.1684      1.00000
      4       0.3534      1.00000
      5       0.9117      1.00000
      6       2.1657     -0.01829
      7       3.0473     -0.00000
      8       4.3367     -0.00000
      9       5.6083     -0.00000
     10       5.9141     -0.00000
     11       7.9602      0.00000
     12       9.0732      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0204      1.00000
      2      -2.9715      1.00000
      3      -0.1684      1.00000
      4       0.3534      1.00000
      5       0.9117      1.00000
      6       2.1657     -0.01829
      7       3.0473     -0.00000
      8       4.3367     -0.00000
      9       5.6083     -0.00000
     10       5.9141     -0.00000
     11       7.9602      0.00000
     12       9.0732      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0204      1.00000
      2      -2.9715      1.00000
      3      -0.1684      1.00000
      4       0.3534      1.00000
      5       0.9117      1.00000
      6       2.1657     -0.01828
      7       3.0473     -0.00000
      8       4.3367     -0.00000
      9       5.6083     -0.00000
     10       5.9141     -0.00000
     11       7.9602      0.00000
     12       9.0732      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.5484      1.00000
      2      -2.5101      1.00000
      3      -0.8520      1.00000
      4      -0.1438      1.00000
      5       0.1501      1.00000
      6       1.8949      0.22210
      7       3.2158     -0.00000
      8       3.2335     -0.00000
      9       5.4917     -0.00000
     10       6.5498     -0.00000
     11       6.5942     -0.00000
     12       8.7054      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5484      1.00000
      2      -2.5101      1.00000
      3      -0.8520      1.00000
      4      -0.1438      1.00000
      5       0.1501      1.00000
      6       1.8949      0.22210
      7       3.2158     -0.00000
      8       3.2335     -0.00000
      9       5.4917     -0.00000
     10       6.5498     -0.00000
     11       6.5942     -0.00000
     12       8.7054      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5484      1.00000
      2      -2.5101      1.00000
      3      -0.8520      1.00000
      4      -0.1438      1.00000
      5       0.1501      1.00000
      6       1.8949      0.22210
      7       3.2158     -0.00000
      8       3.2335     -0.00000
      9       5.4917     -0.00000
     10       6.5498     -0.00000
     11       6.5942     -0.00000
     12       8.7054      0.00000
 Fermi energy:         1.8256480371

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7584      1.00000
      2      -9.7439      1.00000
      3      -6.5383      1.00000
      4      -2.3598      1.00000
      5       2.3460     -0.00072
      6       4.8662     -0.00000
      7       5.2169     -0.00000
      8       9.0976      0.00000
      9       9.4192      0.00000
     10      15.0272      0.00000
     11      15.0276      0.00000
     12      15.1515      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5101      1.00000
      2      -9.4943      1.00000
      3      -6.2861      1.00000
      4      -2.1132      1.00000
      5       2.5579     -0.00000
      6       5.0698     -0.00000
      7       5.4190     -0.00000
      8       9.2661      0.00000
      9       9.6057      0.00000
     10      11.8447      0.00000
     11      13.2221      0.00000
     12      13.2872      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5101      1.00000
      2      -9.4943      1.00000
      3      -6.2861      1.00000
      4      -2.1132      1.00000
      5       2.5579     -0.00000
      6       5.0698     -0.00000
      7       5.4190     -0.00000
      8       9.2661      0.00000
      9       9.6057      0.00000
     10      11.8447      0.00000
     11      13.2221      0.00000
     12      13.2872      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5101      1.00000
      2      -9.4943      1.00000
      3      -6.2861      1.00000
      4      -2.1132      1.00000
      5       2.5579     -0.00000
      6       5.0698     -0.00000
      7       5.4190     -0.00000
      8       9.2661      0.00000
      9       9.6057      0.00000
     10      11.8447      0.00000
     11      13.2221      0.00000
     12      13.2872      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7650      1.00000
      2      -8.7444      1.00000
      3      -5.5280      1.00000
      4      -1.3701      1.00000
      5       3.1838     -0.00000
      6       5.6583     -0.00000
      7       6.0142     -0.00000
      8       7.9604      0.00000
      9       9.5347      0.00000
     10       9.9108      0.00000
     11      10.3304      0.00000
     12      11.6946      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7650      1.00000
      2      -8.7444      1.00000
      3      -5.5280      1.00000
      4      -1.3701      1.00000
      5       3.1838     -0.00000
      6       5.6583     -0.00000
      7       6.0142     -0.00000
      8       7.9604      0.00000
      9       9.5347      0.00000
     10       9.9108      0.00000
     11      10.3304      0.00000
     12      11.6946      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7650      1.00000
      2      -8.7444      1.00000
      3      -5.5280      1.00000
      4      -1.3701      1.00000
      5       3.1838     -0.00000
      6       5.6583     -0.00000
      7       6.0142     -0.00000
      8       7.9604      0.00000
      9       9.5347      0.00000
     10       9.9108      0.00000
     11      10.3304      0.00000
     12      11.6946      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5214      1.00000
      2      -7.4917      1.00000
      3      -4.2632      1.00000
      4      -0.1413      1.00000
      5       3.7828     -0.00000
      6       4.5863     -0.00000
      7       6.0306     -0.00000
      8       6.7685     -0.00000
      9       7.0778     -0.00000
     10       8.7670      0.00000
     11      10.5325      0.00000
     12      10.7913      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5214      1.00000
      2      -7.4917      1.00000
      3      -4.2632      1.00000
      4      -0.1413      1.00000
      5       3.7828     -0.00000
      6       4.5863     -0.00000
      7       6.0306     -0.00000
      8       6.7685     -0.00000
      9       7.0778     -0.00000
     10       8.7670      0.00000
     11      10.5325      0.00000
     12      10.7913      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5214      1.00000
      2      -7.4917      1.00000
      3      -4.2632      1.00000
      4      -0.1413      1.00000
      5       3.7828     -0.00000
      6       4.5863     -0.00000
      7       6.0306     -0.00000
      8       6.7685     -0.00000
      9       7.0778     -0.00000
     10       8.7670      0.00000
     11      10.5325      0.00000
     12      10.7913      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.7752      1.00000
      2      -5.7341      1.00000
      3      -2.5192      1.00000
      4       0.3946      1.00000
      5       1.7336      0.84495
      6       2.5991     -0.00000
      7       5.5683     -0.00000
      8       5.8079     -0.00000
      9       8.1824      0.00000
     10       8.4465      0.00000
     11       9.1522      0.00000
     12       9.7495      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7752      1.00000
      2      -5.7341      1.00000
      3      -2.5192      1.00000
      4       0.3946      1.00000
      5       1.7336      0.84495
      6       2.5991     -0.00000
      7       5.5683     -0.00000
      8       5.8079     -0.00000
      9       8.1824      0.00000
     10       8.4465      0.00000
     11       9.1522      0.00000
     12       9.7495      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7752      1.00000
      2      -5.7341      1.00000
      3      -2.5192      1.00000
      4       0.3946      1.00000
      5       1.7336      0.84495
      6       2.5991     -0.00000
      7       5.5683     -0.00000
      8       5.8079     -0.00000
      9       8.1824      0.00000
     10       8.4465      0.00000
     11       9.1522      0.00000
     12       9.7495      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5226      1.00000
      2      -3.4996      1.00000
      3      -2.7891      1.00000
      4      -0.8429      1.00000
      5       0.0954      1.00000
      6       2.5650     -0.00000
      7       3.8514     -0.00000
      8       6.2211     -0.00000
      9       7.7554      0.00000
     10       9.3556      0.00000
     11       9.6123      0.00000
     12      10.9855      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5226      1.00000
      2      -3.4996      1.00000
      3      -2.7891      1.00000
      4      -0.8429      1.00000
      5       0.0954      1.00000
      6       2.5650     -0.00000
      7       3.8514     -0.00000
      8       6.2211     -0.00000
      9       7.7554      0.00000
     10       9.3556      0.00000
     11       9.6123      0.00000
     12      10.9853      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5226      1.00000
      2      -3.4996      1.00000
      3      -2.7891      1.00000
      4      -0.8429      1.00000
      5       0.0954      1.00000
      6       2.5650     -0.00000
      7       3.8514     -0.00000
      8       6.2211     -0.00000
      9       7.7554      0.00000
     10       9.3556      0.00000
     11       9.6123      0.00000
     12      10.9854      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0135      1.00000
      2      -8.9945      1.00000
      3      -5.7809      1.00000
      4      -1.6179      1.00000
      5       2.9780     -0.00000
      6       5.4708     -0.00000
      7       5.8201     -0.00000
      8       9.3900      0.00000
      9       9.7892      0.00000
     10      10.2806      0.00000
     11      10.2867      0.00000
     12      11.4006      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0135      1.00000
      2      -8.9945      1.00000
      3      -5.7809      1.00000
      4      -1.6179      1.00000
      5       2.9780     -0.00000
      6       5.4708     -0.00000
      7       5.8201     -0.00000
      8       9.3900      0.00000
      9       9.7892      0.00000
     10      10.2806      0.00000
     11      10.2867      0.00000
     12      11.4006      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0135      1.00000
      2      -8.9945      1.00000
      3      -5.7809      1.00000
      4      -1.6179      1.00000
      5       2.9780     -0.00000
      6       5.4708     -0.00000
      7       5.8201     -0.00000
      8       9.3900      0.00000
      9       9.7892      0.00000
     10      10.2806      0.00000
     11      10.2867      0.00000
     12      11.4006      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0191      1.00000
      2      -7.9929      1.00000
      3      -4.7684      1.00000
      4      -0.6266      1.00000
      5       3.7786     -0.00000
      6       5.9100     -0.00000
      7       6.4623     -0.00000
      8       6.7910     -0.00000
      9       7.9292      0.00000
     10       8.5378      0.00000
     11      10.1404      0.00000
     12      10.2190      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0191      1.00000
      2      -7.9929      1.00000
      3      -4.7684      1.00000
      4      -0.6266      1.00000
      5       3.7786     -0.00000
      6       5.9100     -0.00000
      7       6.4623     -0.00000
      8       6.7910     -0.00000
      9       7.9292      0.00000
     10       8.5378      0.00000
     11      10.1404      0.00000
     12      10.2190      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0191      1.00000
      2      -7.9929      1.00000
      3      -4.7684      1.00000
      4      -0.6266      1.00000
      5       3.7786     -0.00000
      6       5.9100     -0.00000
      7       6.4623     -0.00000
      8       6.7910     -0.00000
      9       7.9292      0.00000
     10       8.5378      0.00000
     11      10.1404      0.00000
     12      10.2190      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0191      1.00000
      2      -7.9929      1.00000
      3      -4.7684      1.00000
      4      -0.6266      1.00000
      5       3.7786     -0.00000
      6       5.9100     -0.00000
      7       6.4623     -0.00000
      8       6.7910     -0.00000
      9       7.9292      0.00000
     10       8.5378      0.00000
     11      10.1404      0.00000
     12      10.2190      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0191      1.00000
      2      -7.9929      1.00000
      3      -4.7684      1.00000
      4      -0.6266      1.00000
      5       3.7786     -0.00000
      6       5.9100     -0.00000
      7       6.4623     -0.00000
      8       6.7910     -0.00000
      9       7.9292      0.00000
     10       8.5378      0.00000
     11      10.1404      0.00000
     12      10.2190      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0191      1.00000
      2      -7.9929      1.00000
      3      -4.7684      1.00000
      4      -0.6266      1.00000
      5       3.7786     -0.00000
      6       5.9100     -0.00000
      7       6.4623     -0.00000
      8       6.7910     -0.00000
      9       7.9292      0.00000
     10       8.5378      0.00000
     11      10.1404      0.00000
     12      10.2190      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5243      1.00000
      2      -6.4864      1.00000
      3      -3.2553      1.00000
      4       0.7825      1.00000
      5       2.5079     -0.00001
      6       4.3610     -0.00000
      7       5.2334     -0.00000
      8       7.0591     -0.00000
      9       7.2772     -0.00000
     10       7.8412      0.00000
     11       8.1282      0.00000
     12       9.2954      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5243      1.00000
      2      -6.4864      1.00000
      3      -3.2553      1.00000
      4       0.7825      1.00000
      5       2.5079     -0.00001
      6       4.3610     -0.00000
      7       5.2334     -0.00000
      8       7.0591     -0.00000
      9       7.2772     -0.00000
     10       7.8412      0.00000
     11       8.1282      0.00000
     12       9.2954      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5243      1.00000
      2      -6.4864      1.00000
      3      -3.2553      1.00000
      4       0.7825      1.00000
      5       2.5079     -0.00001
      6       4.3610     -0.00000
      7       5.2334     -0.00000
      8       7.0591     -0.00000
      9       7.2772     -0.00000
     10       7.8412      0.00000
     11       8.1282      0.00000
     12       9.2954      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5243      1.00000
      2      -6.4864      1.00000
      3      -3.2553      1.00000
      4       0.7825      1.00000
      5       2.5079     -0.00001
      6       4.3610     -0.00000
      7       5.2334     -0.00000
      8       7.0591     -0.00000
      9       7.2772     -0.00000
     10       7.8412      0.00000
     11       8.1282      0.00000
     12       9.2954      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5243      1.00000
      2      -6.4864      1.00000
      3      -3.2553      1.00000
      4       0.7825      1.00000
      5       2.5079     -0.00001
      6       4.3610     -0.00000
      7       5.2334     -0.00000
      8       7.0591     -0.00000
      9       7.2772     -0.00000
     10       7.8412      0.00000
     11       8.1282      0.00000
     12       9.2954      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5243      1.00000
      2      -6.4864      1.00000
      3      -3.2553      1.00000
      4       0.7825      1.00000
      5       2.5079     -0.00001
      6       4.3610     -0.00000
      7       5.2334     -0.00000
      8       7.0591     -0.00000
      9       7.2772     -0.00000
     10       7.8412      0.00000
     11       8.1282      0.00000
     12       9.2954      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5242      1.00000
      2      -4.4791      1.00000
      3      -1.5026      1.00000
      4      -0.7703      1.00000
      5       1.1444      1.00001
      6       2.8703     -0.00000
      7       4.2210     -0.00000
      8       6.4770     -0.00000
      9       6.9741     -0.00000
     10       8.0612      0.00000
     11       8.6663      0.00000
     12       9.3428      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5242      1.00000
      2      -4.4791      1.00000
      3      -1.5026      1.00000
      4      -0.7703      1.00000
      5       1.1444      1.00001
      6       2.8703     -0.00000
      7       4.2210     -0.00000
      8       6.4770     -0.00000
      9       6.9741     -0.00000
     10       8.0612      0.00000
     11       8.6663      0.00000
     12       9.3428      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5242      1.00000
      2      -4.4791      1.00000
      3      -1.5026      1.00000
      4      -0.7703      1.00000
      5       1.1444      1.00001
      6       2.8703     -0.00000
      7       4.2210     -0.00000
      8       6.4770     -0.00000
      9       6.9741     -0.00000
     10       8.0612      0.00000
     11       8.6663      0.00000
     12       9.3428      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5242      1.00000
      2      -4.4791      1.00000
      3      -1.5026      1.00000
      4      -0.7703      1.00000
      5       1.1444      1.00001
      6       2.8703     -0.00000
      7       4.2210     -0.00000
      8       6.4770     -0.00000
      9       6.9741     -0.00000
     10       8.0612      0.00000
     11       8.6663      0.00000
     12       9.3428      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5242      1.00000
      2      -4.4791      1.00000
      3      -1.5026      1.00000
      4      -0.7703      1.00000
      5       1.1444      1.00001
      6       2.8703     -0.00000
      7       4.2210     -0.00000
      8       6.4770     -0.00000
      9       6.9741     -0.00000
     10       8.0612      0.00000
     11       8.6663      0.00000
     12       9.3428      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5242      1.00000
      2      -4.4791      1.00000
      3      -1.5026      1.00000
      4      -0.7703      1.00000
      5       1.1444      1.00001
      6       2.8703     -0.00000
      7       4.2210     -0.00000
      8       6.4770     -0.00000
      9       6.9741     -0.00000
     10       8.0612      0.00000
     11       8.6663      0.00000
     12       9.3428      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0295      1.00000
      2      -4.0195      1.00000
      3      -2.2971      1.00000
      4      -1.6199      1.00000
      5       1.1964      1.00004
      6       1.5702      1.03514
      7       5.1144     -0.00000
      8       5.1807     -0.00000
      9       6.5746     -0.00000
     10       8.2869      0.00000
     11       9.0037      0.00000
     12       9.3796      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0295      1.00000
      2      -4.0195      1.00000
      3      -2.2971      1.00000
      4      -1.6199      1.00000
      5       1.1964      1.00004
      6       1.5702      1.03514
      7       5.1144     -0.00000
      8       5.1807     -0.00000
      9       6.5746     -0.00000
     10       8.2869      0.00000
     11       9.0037      0.00000
     12       9.3796      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0295      1.00000
      2      -4.0195      1.00000
      3      -2.2971      1.00000
      4      -1.6199      1.00000
      5       1.1964      1.00004
      6       1.5702      1.03514
      7       5.1144     -0.00000
      8       5.1807     -0.00000
      9       6.5746     -0.00000
     10       8.2869      0.00000
     11       9.0037      0.00000
     12       9.3796      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7737      1.00000
      2      -6.7368      1.00000
      3      -3.5040      1.00000
      4       0.5890      1.00000
      5       4.3261     -0.00000
      6       4.7064     -0.00000
      7       5.4225     -0.00000
      8       6.3111     -0.00000
      9       7.0767     -0.00000
     10       7.4097      0.00000
     11       7.7150      0.00000
     12       9.6502      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.7737      1.00000
      2      -6.7368      1.00000
      3      -3.5040      1.00000
      4       0.5890      1.00000
      5       4.3261     -0.00000
      6       4.7064     -0.00000
      7       5.4225     -0.00000
      8       6.3111     -0.00000
      9       7.0767     -0.00000
     10       7.4097      0.00000
     11       7.7150      0.00000
     12       9.6502      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7737      1.00000
      2      -6.7368      1.00000
      3      -3.5040      1.00000
      4       0.5890      1.00000
      5       4.3261     -0.00000
      6       4.7064     -0.00000
      7       5.4225     -0.00000
      8       6.3112     -0.00000
      9       7.0767     -0.00000
     10       7.4097      0.00000
     11       7.7150      0.00000
     12       9.6502      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0247      1.00000
      2      -4.9751      1.00000
      3      -1.7728      1.00000
      4       1.1122      1.00000
      5       2.3886     -0.00025
      6       3.2640     -0.00000
      7       3.8602     -0.00000
      8       5.6075     -0.00000
      9       6.4657     -0.00000
     10       6.6928     -0.00000
     11       8.5141      0.00000
     12       9.0264      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0247      1.00000
      2      -4.9751      1.00000
      3      -1.7728      1.00000
      4       1.1122      1.00000
      5       2.3886     -0.00025
      6       3.2640     -0.00000
      7       3.8602     -0.00000
      8       5.6075     -0.00000
      9       6.4657     -0.00000
     10       6.6928     -0.00000
     11       8.5141      0.00000
     12       9.0264      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0247      1.00000
      2      -4.9751      1.00000
      3      -1.7728      1.00000
      4       1.1122      1.00000
      5       2.3886     -0.00025
      6       3.2640     -0.00000
      7       3.8602     -0.00000
      8       5.6075     -0.00000
      9       6.4657     -0.00000
     10       6.6928     -0.00000
     11       8.5141      0.00000
     12       9.0264      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0247      1.00000
      2      -4.9751      1.00000
      3      -1.7728      1.00000
      4       1.1122      1.00000
      5       2.3886     -0.00025
      6       3.2640     -0.00000
      7       3.8602     -0.00000
      8       5.6075     -0.00000
      9       6.4657     -0.00000
     10       6.6928     -0.00000
     11       8.5141      0.00000
     12       9.0264      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0247      1.00000
      2      -4.9751      1.00000
      3      -1.7728      1.00000
      4       1.1122      1.00000
      5       2.3886     -0.00025
      6       3.2640     -0.00000
      7       3.8602     -0.00000
      8       5.6075     -0.00000
      9       6.4657     -0.00000
     10       6.6928     -0.00000
     11       8.5141      0.00000
     12       9.0264      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0247      1.00000
      2      -4.9751      1.00000
      3      -1.7728      1.00000
      4       1.1122      1.00000
      5       2.3886     -0.00025
      6       3.2640     -0.00000
      7       3.8602     -0.00000
      8       5.6075     -0.00000
      9       6.4657     -0.00000
     10       6.6928     -0.00000
     11       8.5141      0.00000
     12       9.0264      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7709      1.00000
      2      -2.7427      1.00000
      3      -2.0502      1.00000
      4      -0.1055      1.00000
      5       0.7996      1.00000
      6       2.8501     -0.00000
      7       3.7617     -0.00000
      8       4.5901     -0.00000
      9       5.5003     -0.00000
     10       6.9107     -0.00000
     11       8.2897      0.00000
     12       8.5478      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7709      1.00000
      2      -2.7427      1.00000
      3      -2.0502      1.00000
      4      -0.1055      1.00000
      5       0.7996      1.00000
      6       2.8501     -0.00000
      7       3.7617     -0.00000
      8       4.5901     -0.00000
      9       5.5003     -0.00000
     10       6.9107     -0.00000
     11       8.2897      0.00000
     12       8.5478      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7709      1.00000
      2      -2.7427      1.00000
      3      -2.0502      1.00000
      4      -0.1055      1.00000
      5       0.7996      1.00000
      6       2.8501     -0.00000
      7       3.7617     -0.00000
      8       4.5901     -0.00000
      9       5.5003     -0.00000
     10       6.9107     -0.00000
     11       8.2897      0.00000
     12       8.5478      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7709      1.00000
      2      -2.7427      1.00000
      3      -2.0502      1.00000
      4      -0.1055      1.00000
      5       0.7996      1.00000
      6       2.8501     -0.00000
      7       3.7617     -0.00000
      8       4.5901     -0.00000
      9       5.5003     -0.00000
     10       6.9107     -0.00000
     11       8.2897      0.00000
     12       8.5478      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7709      1.00000
      2      -2.7427      1.00000
      3      -2.0502      1.00000
      4      -0.1055      1.00000
      5       0.7996      1.00000
      6       2.8501     -0.00000
      7       3.7617     -0.00000
      8       4.5901     -0.00000
      9       5.5003     -0.00000
     10       6.9107     -0.00000
     11       8.2897      0.00000
     12       8.5478      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7709      1.00000
      2      -2.7427      1.00000
      3      -2.0502      1.00000
      4      -0.1055      1.00000
      5       0.7996      1.00000
      6       2.8501     -0.00000
      7       3.7617     -0.00000
      8       4.5901     -0.00000
      9       5.5003     -0.00000
     10       6.9107     -0.00000
     11       8.2897      0.00000
     12       8.5478      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0204      1.00000
      2      -2.9715      1.00000
      3      -0.1684      1.00000
      4       0.3534      1.00000
      5       0.9117      1.00000
      6       2.1657     -0.01829
      7       3.0473     -0.00000
      8       4.3367     -0.00000
      9       5.6083     -0.00000
     10       5.9141     -0.00000
     11       7.9602      0.00000
     12       9.0732      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0204      1.00000
      2      -2.9715      1.00000
      3      -0.1684      1.00000
      4       0.3534      1.00000
      5       0.9117      1.00000
      6       2.1657     -0.01829
      7       3.0473     -0.00000
      8       4.3367     -0.00000
      9       5.6083     -0.00000
     10       5.9141     -0.00000
     11       7.9602      0.00000
     12       9.0732      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0204      1.00000
      2      -2.9715      1.00000
      3      -0.1684      1.00000
      4       0.3534      1.00000
      5       0.9117      1.00000
      6       2.1657     -0.01828
      7       3.0473     -0.00000
      8       4.3367     -0.00000
      9       5.6083     -0.00000
     10       5.9141     -0.00000
     11       7.9602      0.00000
     12       9.0732      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.5484      1.00000
      2      -2.5101      1.00000
      3      -0.8520      1.00000
      4      -0.1438      1.00000
      5       0.1501      1.00000
      6       1.8949      0.22210
      7       3.2158     -0.00000
      8       3.2335     -0.00000
      9       5.4917     -0.00000
     10       6.5498     -0.00000
     11       6.5942     -0.00000
     12       8.7054      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5484      1.00000
      2      -2.5101      1.00000
      3      -0.8520      1.00000
      4      -0.1438      1.00000
      5       0.1501      1.00000
      6       1.8949      0.22210
      7       3.2158     -0.00000
      8       3.2335     -0.00000
      9       5.4917     -0.00000
     10       6.5498     -0.00000
     11       6.5942     -0.00000
     12       8.7054      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5484      1.00000
      2      -2.5101      1.00000
      3      -0.8520      1.00000
      4      -0.1438      1.00000
      5       0.1501      1.00000
      6       1.8949      0.22210
      7       3.2158     -0.00000
      8       3.2335     -0.00000
      9       5.4917     -0.00000
     10       6.5498     -0.00000
     11       6.5942     -0.00000
     12       8.7054      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  -0.002  -0.000  -0.000  -0.006  -0.000
 13.851  23.642  -0.000  -0.003  -0.000  -0.000  -0.010  -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
 -0.006  -0.010  -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  15.796
 pseudopotential strength for first ion, spin component:           2
  8.113  13.851  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.851  23.642  -0.000  -0.003  -0.000  -0.000  -0.010  -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
 -0.006  -0.010  -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  15.796
 total augmentation occupancy for first ion, spin component:           1
117.467 -62.728   0.000  -0.289  -0.000   0.000   0.010   0.000
-62.728  33.498  -0.000   0.145   0.000  -0.000  -0.004  -0.000
  0.000  -0.000   2.064   0.000  -0.000  -0.320  -0.000   0.000
 -0.289   0.145   0.000   1.690  -0.000  -0.000  -0.259   0.000
 -0.000   0.000  -0.000  -0.000   2.064   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.010  -0.004  -0.000  -0.259   0.000   0.000   0.040   0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0006: real time      0.0006
    FORHF :  cpu time     58.9691: real time     59.1956
    FORNL :  cpu time      0.0322: real time      0.0323
    FORCOR:  cpu time      1.0880: real time      1.0905
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.316E-06 0.433E-07 0.119E+03   -.810E-13 -.471E-13 -.118E+03   -.274E-06 -.297E-07 -.905E+00
   -.563E-06 0.105E-06 -.624E-02   0.124E-12 0.699E-13 0.685E-02   0.604E-06 -.103E-06 -.127E-02
   0.174E-06 -.141E-06 -.119E+03   -.407E-13 -.233E-13 0.118E+03   0.212E-07 0.185E-06 0.898E+00
 -----------------------------------------------------------------------------------------------
   -.547E-06 -.261E-06 0.313E-02   0.258E-14 -.536E-15 0.000E+00   0.352E-06 0.525E-07 -.874E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000001     -0.001254
      2.85746      1.64976      2.36000         0.000002      0.000001      0.000885
      0.00000      0.00000      4.72051        -0.000001     -0.000000      0.000369
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.006551


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.15064293 eV

  energy  without entropy=       -8.14946903  energy(sigma->0) =       -8.15025163
 
 d Force = 0.8594057E-05[ 0.244E-05, 0.147E-04]  d Energy = 0.1255668E-04-0.396E-05
 d Force = 0.1806644E+00[ 0.181E+00, 0.181E+00]  d Ewald  = 0.1806644E+00-0.405E-08


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


    POTLOK:  cpu time      1.0965: real time      1.0989


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




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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    793.5580: real time    796.8601
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    48047. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1960. kBytes
   fftplans  :       1271. kBytes
   grid      :       2443. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:       1768. kBytes
   wavefun   :       8853. kBytes
   fock_wrk  :       1742. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    12445.629
                            User time (sec):    11434.215
                          System time (sec):     1011.414
                         Elapsed time (sec):    12496.265
  
                   Maximum memory used (kb):      264308.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       338992
                          Major page faults:            0
                 Voluntary context switches:          599
